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    5001 Xunfan Liao, Yongjie Cui, Xueliang shi, et al., The Role of Dipole Moment in Two Fused-Ring Electron Acceptors with One Polymer Donor based Ternary Organic Solar Cells, Mater. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qm/d0qm00016g

    5002 Yunfei Zu, Ye Xu, Lijiao Ma, et al., Carbonyl Bridge Based p-π Conjugated Polymers as High-performance Electrodes of Organic Lithium-ion Batteries, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.9b23438

    5003 Shahid Hussain, Riaz Hussain, Muhammad Yasir Mehboob, et al., Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c00507

    5004 Martin-Louis Y.Riu, Rebecca L.Jones, Wesley J.Transue, et al., Isolation ofanelusive phosphatetrahedrane, Sci. Adv., 6, eaaz3168 (2020) https://advances.sciencemag.org/content/advances/6/13/eaaz3168

    5005 Lars May, Thomas J. J. Müller, Widely Electronically Tunable 2,6‐Disubstituted Dithieno[1,4]thia‐zines – Electron‐Rich Fluorophores up to Intense NIR Emission, Chem. Eur. J. (2020) https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202000859

    5006 Andrey V. Blokhin, Yana N. Yurkshtovich, Thermodynamic properties of L-menthol in crystalline and gaseous states, Fine Chemical Technologies, 15, (2020) https://www.finechem-mirea.ru/jour/issue/download/108/90%23page%3D31

    5007 Keunhong Jeong, Inhye Sung, Hyeong Uk Joo, Molecular design of nitro-oxide-substituted cycloalkane derivatives for high-energy-density materials, J. Mol. Struct., 1212, 128128 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020304531

    5008 Dongpeng Zhao, Reza Medi Saputraa, Peng Song, et al., Enhanced photoelectric and photocatalysis performances of quinacridone derivatives by forming D-π-A-A structure, Solar Energy, 201, 872 (2020) https://www.sciencedirect.com/science/article/pii/S0038092X20302917

    5009 Mohammad Usman, Rais Ahmad Khan, Ali Alsalme, et al., Structural, Spectroscopic, and Chemical Bonding Analysis of Zn(II) Complex [Zn(sal)](H2O): Combined Experimental and Theoretical (NBO, QTAIM, and ELF) Investigation, Crystals, 10, 259 (2020) https://www.mdpi.com/2073-4352/10/4/259

    5010 VadV. Negrebetsky, A.A. Korlyukov, S. Yu Bylikin, et al., Synthesis, molecular and crystal structure, and stereochemical non-rigidity of (O→Ge)-Bischelate bis[1-(2-oxoperhydroazepinyl)methyl]bromogermanium iodide and triflate, J. Organomet. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S0022328X20301467

    5011 Keke Pei, Huiting Zhou, Yan Yin, et al., Highly fluorescence emissive 5, 5′-distyryl-3, 3′-bithiophenes: Synthesis, crystal structure, optoelectronic and thermal properties, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/pii/S0143720819326269

    5012 Li‐Juan Zhang, Lin‐Yan Feng, He Bian, et al., In search of the smallest boroxol‐type heterocyclic ring system: Planar hexagonal B3S3+ cluster with double 6π/2σ aromaticity, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26229

    5013 M. Habib Rahuman, S.Muthu, BR. Raajaraman, M. Raja, Quantum computational, spectroscopic and molecular docking studies on 2-acetylthiophene and its bromination derivative, J. Mol. Struct., 1212, 128129 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020304543

    5014 Tao Lu, Jiaqi Zhang, Qian Gou, Gang Feng, Structure and C???N tetrel-bonding of the isopropylamine-CO2 complex studied by microwave spectroscopy and theoretical calculations, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp00925c

    5015 Yongxing Tang, Wei Huang, Gregory H Imler, et al., Enforced Planar FOX-7-like Molecules: A Strategy for Thermally Stable and Insensitive π-Conjugated Energetic Materials, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c01640

    5016 Sian Chen, Haining Wang, Jin Zhang, et al., Effect of side chain on the electrochemical performance of poly (ether ether ketone) based anion-exchange membrane: A molecular dynamics study, J. Membrane Sci. (2020) https://www.sciencedirect.com/science/article/pii/S0376738820306839

    5017 Mehdi Ghambarian, Zahra Azizi, Mohammad Ghashghaee, Remarkable Improvement in Phosgene Detection with Defect-Engineered Phosphorene Sensor: First-Principles Calculations, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp00427h

    5018 Daniela E. Ortega, Ricardo A. Matute, Alejandro Toro-Labbé, Exploring the Nature of the Energy Barriers on the Mechanism of the Zirconocene-Catalyzed Ethylene Polymerization: A Quantitative Study from Reaction Force Analysis, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b11615

    5019 Timothy L. Wootton, Jack A. Porter, Karmjit S. Grewal, et al., Merging Cu-catalysed C-H functionalisation and intramolecular annulations: computational and experimental studies on an expedient construction of complex fused heterocycles, Org. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/qo/d0qo00283f

    5020 Shubhra Sarkar, P.K. Sruthi, Nagarajan Ramanathan, Sundararajan Kalyanasundaram, Strong Proton Shared Hydrogen Bonding in Methyl Imidazole???HCl Complex: Evidence from Matrix Isolation Infrared Spectroscopy and Ab initio Computations, New J. Chem., (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj00029a

    5021 Wei-Lu Ding, Zhu-Zhu Sun, Xing-Liang Peng, et al., Boosting the hole transport of conductive polymer by regulating the ion ratio in ionic liquid additive, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp01164a

    5022 Ilya S. Kritchenkov, Daniil D. Zhukovsky, Abdelrahman Mohamed, et al., Functionalized Pt(II) and Ir(III) NIR emitters and their covalent conjugates with polymer-based nanocarriers, Bioconjugate Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.bioconjchem.0c00020

    5023 Longfei Tang, Kuanyan Long, Songjiang Chen, et al., Removal of thiophene sulfur model compound for coal by microwave with peroxyacetic acid, Fuel, 272, 117748 (2020) https://www.sciencedirect.com/science/article/pii/S0016236120307432

    5024 Keyu Pua, Linyuan Wang, Jian Liu, Kai Zhong, Theoretical design of bis-azole derivatives for energetic compounds, RSC Adv., 10, 13185 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra00385a

    5025 Xiangjian Wan, Chenxi Li, Mingtao Zhang, Yongsheng Chen, Acceptor–donor–acceptor type molecules for high performance organic photovoltaics – chemistry and mechanism, Chem. Soc. Rev. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cs/d0cs00084a

    5026 B. C. Freitas-D?rr, C. O. Machado, A. C. Pinheiro, et al., A metal-free blue chromophore derived from plant pigments, Sci. Adv., 6, eaaz0421 (2020) https://advances.sciencemag.org/content/6/14/eaaz0421

    5027 Weihua Tang, Zhuohang Zhang, Lingqiang Yang, et al., Charge Density Modulation on Asymmetric Fused-Ring Acceptors for High-Efficiency Photovoltaic Solar Cells, Mater. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qm/d0qm00123f

    5028 Guo-Hao Zhang, Qiu-Hong Zhu, Lei Zhang, et al., High-performance particulate matter including nanoscale particle removal by a self-powered air filter, Nat. Commun., 11, 1653 (2020) https://www.nature.com/articles/s41467-020-15502-7

    5029 Sourav Ranjan Ghosh, Atish Dipankar Jana, B13+is a Tri‐Spoke Wheel: A New Revelation through Electronic Structure Analysis, ChemistrySelect (2020) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.201904229

    5030 Fouad Chafaa, Abdelmalek K. Nacereddine, Abdelhafid Djerourou, Content loaded within last 14 days A Combined Topological ELF, NCI and QTAIM Study of Mechanism and Hydrogen Bond Controlling the Selectivity of the IMDC Reaction of Nitrone-alkene Obtained from m-allyloxybenzaldehyde, Lett. Org. Chem., 17, 260 (2020) https://www.ingentaconnect.com/contentone/ben/loc/2020/00000017/00000004/art00005

    5031 Sima Abdollahi, Ebrahim Nemati‐Kande, Ahmad Poursattar Marjani, Experimental and DFT Studies on the FT‐IR, NMR and UV/Vis Spectra of a Xanthene Derivative: The Case of 9‐benzoyl‐3,4,5,6,7,9‐hexahydro‐1h‐xanthene‐1,8(2h)‐dione, ChemistrySelect (2020) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.201904165

    5032 Yaqin Zhang, Tian Zhang, Feng Huo, et al., Structure and interaction properties of MBIL [Bmim][FeCl4] and methanol: A combined FTIR and simulation study, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732219346057

    5033 Mengmeng Dou, Jin Wang, Boru Gao, et al., A novel in-situ chemical oxidation channel-Selective pH-dependence of refractory β-lactam antibiotics in the synergistic mechanism of persulfate and g-C3N4 under visible light, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/pii/S1385894720308901

    5034 Dezhi Yang, Junzi Cao, Lingtai Jiao, et al., Solubility and Stability Advantages of a New Cocrystal of Berberine Chloride with Fumaric Acid, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c00692

    5035 Zhixiang Wua, Lianxin Peng, Yichen Hu, et al., BP[dG]-induced distortions to DNA polymerase and DNA duplex: A detailed mechanism of BP adducts blocking replication, Food Chem. Toxicol. (2020) https://www.sciencedirect.com/science/article/pii/S0278691520302131

    5036 Peng Gao, Ze Yin, Li Feng, et al., Solvothermal synthesis of multiwall carbon nanotubes/BiOI photocatalysts for the efficient degradation of antipyrine under visible light, Environ. Res., 185, 109468 (2020) https://www.sciencedirect.com/science/article/pii/S0013935120303613

    5037 Abdulhakim A Ahmed, Mohamed A El-Hag Ahmed, Raed M Abouhaddaf, Density functional investigation of the adsorption of nitric oxide on palladium clusters (PDN n=1-6), Int. J. Adv. Chem. Res. (2020) http://www.chemistryjournals.net/archives/2020.v2.i1.15

    5038 Ikram Jomaa, Olfa Noureddine, Sofian Gatfaoui, et al., Experimental, computational, and in silico analysis of (C8H14N2)2[CdCl6] compound, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020305111

    5039 Feige Zhang, Hairong Zhang, Wang Xin, et al., Probing the structural evolution and electronic properties of divalent metal Be2Mgn clusters from small to medium-size, Sci. Rep., 10, 6052 (2020) https://www.nature.com/articles/s41598-020-63237-8

    5040 Li-jing Gong, Cheng Ma, Wan-feng Lin, et al., Electronic structure and second-order nonlinear optical properties of lemniscular [16]cycloparaphenylene compounds, RSC Adv., 10, 13984 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra01323d

    5041 Yang Yang, Guangming Zeng, Danlian Huang, et al., Molecular engineering of polymeric carbon nitride for highly efficient photocatalytic oxytetracycline degradation and H2O2 production, Appl. Catal. B (2020) https://www.sciencedirect.com/science/article/pii/S0926337320303854

    5042 Mohammed T.Alotaibi, Noncovalent interaction stabilizes the 2,4-Dinitrophenylhydrazone Derivatives over g-C3N4 surface to enhance optical properties: Synthesis, characterization, and DFT investigation, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020305172

    5043 Fernando Steffler, Guilherme Ferreira de Lima, Hélio Anderson Duarte, The effect of the heteroatom (X=P, As, Si and Ge) on the geometrical and electronic properties of α-Keggin polyoxometalates (M=Mo, W and Nb) – A DFT investigation, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020304841

    5044 Caiyun Liu, Junyi Hu, Subharanjan Biswas, et al., Surface-Enhanced Raman Scattering of Phenols and Catechols by a Molecular Analogue of Titanium Dioxide, Anal. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.0c00047

    5045 R. Meenashi, K.Selvaraju, A. David Stephen, Christian Jelsch, Theoretical crystal structure prediction of aminosalicylic acid: Charge density topological and electrostatic analyses, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020304646

    5046 Meijuan Zhou, Michael Springborg, Theoretical Study of The Mechanism Behind the Site- and Enantio-Selectivity of C-H Functionalization Catalyzed by Chiral Dirhodium Catalyst, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp00249f

    5047 Huidong Li, Di Wan, Xueke Wu, et al., Ligand Conformation and Spin States in Sandwich-type Complexes of the Split (3+2) Five-electron Donor Hydrocarbon Ligand Bicyclo[3.2.1] octa-2,6-dien-4-yl (bcod), New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj00542h

    5048 Ziqiu Fang, Guoqing Chen, Yamin Wu, Study on time-resolved fluorescence spectroscopy of ethyl acetate solution, Laser technol., 44, 206 (2020) http://www.opticsjournal.net/Articles/abstract?aid=OJ200404000075cIfLhO

    5049 Hui Rong, Jiarong Liu, Yujia Zhang, et al., Nucleation mechanisms of iodic acid in clean and polluted coastal regions, Chemosphere (2020) https://www.sciencedirect.com/science/article/pii/S004565352030936X

    5050 Rahul Suresh, Vijayakumar Subramaniam, Quantum Chemical Support on the 2-Dimensioal Assembly of Porphyrin Rings in the Application of Energy Storage Devices, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c00670

    5051 Prasenjit Das, Ranajit Saha, Pratim K. Chattaraj, Encapsulation of Mg2 inside a C60 cage forms an electride, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.26207

    5052 Diego Cortés-Arriagada, Daniela E. Ortega, Exploring the Nature of Interaction and Stability between Water-Soluble Arsenic Pollutants and Metal-Phosphorene Hybrids: A DFT Study, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c00532

    5053 Sevilya N. Yunusova, Alexander S. Novikov, Olesya V. Khoroshilova, et al., Solid-state fluorescent 1,2,4-triazole zinc(II) complexes: self-organization via bifurcated (N–H)2???Cl contacts, Inorg. Chim. Acta (2020) https://www.sciencedirect.com/science/article/pii/S0020169320305764

    5054 Daniil M. Ivanov, Sergey V Baykov, Alexander S. Novikov, et al., Noncovalent Sulfoxide–Nitrile Coupling Involving Four Center Heteroleptic Dipole–Dipole Interactions between the Sulfinyl and Nitrile Groups, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c00196

    5055 Zhiwei Wu, Weilu Ding, Yaqin Zhang, et al., Interaction and Mechanism between Imidazolium Ionic Liquids and the Zwitterionic Amino Acid Tyr: a DFT Study, Acta Phys. -Chim. Sin., 36, 2002021 (2020)

    5056 Jing Tang, Dong‐Hui Xu, Xin Wang, et al., A density functional theory study of the stereoselectivity of Cu(OTf)2‐catalyzed [3+2] cycloaddition of trifluoromethylated N‐acylhydrazones and isoprene: A concerted asynchronous mechanism, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26236

    5057 Yunyang Teng, Qi Sheng, Hui Weng, et al., Theoretical study of a novel organic electride with large nonlinear optical responses, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26235

    5058 Peng Xu, Cai-Rong Zhang, You-Zhi Wu, et al., Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c01746

    5059 Jin-Chang Guo, Lin-Yan Feng, Chuan Dong, Hua-Jin Zhai, A designer 32-electron superatomic CBe8H12 cluster: core-shell geometry, octacoordinate carbon, and cubic aromaticity, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj00778a

    5060 Zhang Xin, Han Jian-Hui, Li You, et al., Theoretical study on the relationship between the position of the substituent and the ESIPT fluorescence characteristic of HPIP, Chinese Physics B, 29, 038201 (2020) http://cpb.iphy.ac.cn/article/2020/2025/cpb_29_3_038201.html

    5061 Huan Tang, Shuyan Zhang, Tinglin Huang, et al., pH-Dependent Adsorption of Aromatic Compounds on Graphene Oxide: An Experimental, Molecular Dynamics Simulation and Density Functional Theory Investigation, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420306695

    5062 Zhaojing Jiang, Xuanxuan Lu, Sheng Geng, et al., Structuring of sunflower oil by stearic acid derivatives: Experimental and molecular modelling studies, Food Chem. (2020) https://www.sciencedirect.com/science/article/pii/S0308814620306634

    5063 Nawee Kungwan, Komsun Chaihan, Effect of Number and Different Types of Proton Donors on Excited-State Intramolecular Single and Double Proton Transfers of Bipyridine Derivatives: Theoretical Insights, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj01304h

    5064 Jingkai Liang, Hua Li, Junren Wang, et al., A Cascade Chromogenic System with Exponential Signal Amplification for Visual Colorimetric Detection of Acetone, Anal. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.0c00149

    5065 Muhammad U. Faroquea, Arshad Mehmood, Sajida Noureen, Maqsood Ahmed, Crystal engineering and electrostatic properties of co-crystals of pyrimethamine with benzoic acid and gallic acid, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020305081

    5066 Anna Hudcová, Ale? Kroutil, Renata Kubínová, et al., Arylaminopropanone Derivatives as Potential Cholinesterase Inhibitors: Synthesis, Docking Study and Biological Evaluation, Molecules, 25, 1751 (2020) https://www.mdpi.com/1420-3049/25/7/1751

    5067 Daniela E. Ortega, Ricardo A. Matute, Description of the Reaction Intermediate Stabilization for the Zimmerman Di-π-Methane Rearrangement on the Basis of a Parametric Diabatic Analysis, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c01145

    5068 Shun Li, Changfeng Yin, Ruonan Wang, et al., NIR-II AIE Fluorophores with Phenothiazine Derivatives as the Donor and 6,7-Diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline as the Acceptor for In Vivo Imaging, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c03769

    5069 Miaoren Xia, Xia Yang, Zhifang Chai, Dongqi Wang, Stronger Hydration of Eu(III) Impedes Its Competition against Am(III) in Binding with N-donor Extractants, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00374

    5070 Yinghua Chi, Shiping Xu, Mingxue Li, et al., Effective blockage of chloride ion quenching and chlorinated by-product generation in photocatalytic wastewater treatment, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/pii/S0304389420306592

    5071 Yunfei Jia, Qing Ma, Zhen-Qi Zhang, et al., Energetic 1H-imidazo [4,5-d] pyridazine-2,4,7-triamine: a novel Nitrogen-rich fused heterocyclic cation with high density, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c00190

    5072 A. Viji, V. Balachandran, S. Babiyana, et al., FT-IR and FT-Raman investigation, quantum chemical studies, molecular docking study and antimicrobial activity studies on novel bioactive drug of 1-(2,4-Dichlorobenzyl)-3-[2-(3-(4-chlorophenyl)-5-(4-(propan-2-yl)phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-oxo-4,5-dihydro-1,3-thiazol-5(4H)-ylidence]-2,3-dihydro-1H-indol-2-one, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S002228602030569X

    5073 Yuchao Liu, Lei Hua, Shouke Yan, Zhongjie Ren, Halogenated π-conjugated polymeric emitters with thermally activated delayed fluorescence for highly efficient polymer light emitting diodes, Nano Energy, 73, 104800 (2020) https://www.sciencedirect.com/science/article/pii/S2211285520303578

    5074 Hao Han, Xu He, Minxing Wu, et al., A novel colorimetric and near-infrared fluorescence probe for detecting and imaging exogenous and endogenous hydrogen peroxide in living cells, Talanta, 217, 121000 (2020) https://www.sciencedirect.com/science/article/pii/S0039914020302915

    5075 Farzaneh Farzad, Hassan Hashemzadeh, Probing the effect of polyethene glycol on the adsorption mechanisms of Gem on the hexagonal boron nitride as a highly efficient polymer-based drug delivery system: DFT, classical MD and Well-tempered Metadynamics simulations, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1093326320301686

    5076 Milutin M. Milosavljevi?, Aleksandar D. Marinkovi?, Milica Ran?i?, et al., New Eco-Friendly Xanthate-Based Flotation Agents, minerals, 10, 350 (2020) https://www.mdpi.com/2075-163X/10/4/350

    5077 Xiao-Ni Han, Ying Han, Chuan-Feng Chen, Pagoda[4]arene and i-Pagoda[4]arene, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c00624

    5078 Daniel A. Pardo-Rodriguez, John J. Mendez, Sol M. Mejía, Computational characterization of organic ligands derived from fumaric acid for selective adsorption of inorganic mercury, Inf. tecnol. (2020) https://scielo.conicyt.cl/scielo.php?script=sci_arttext&pid=S0718-07642020000200081&lng=en&nrm=iso&tlng=en

    5079 Robert Gericke, J?rg Wagler, Ruthenium Complexes of Stibino Derivatives of Carboxylic Amides: Synthesis and Characterization of Bidentate Sb,E, Tridentate Sb,E2, and Tetradentate Sb,E3 (E = N and O) Ligands and Their Reactivity Toward [RuCl2(PPh3)3], Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00466

    5080 Katarzyna M?odzikowska-Pieńko, Bartosz Trzaskowski, Rate-Limiting Steps in the Intramolecular C-H Activation of Ruthenium N-Heterocyclic Carbene Complexes, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c01354

    5081 Eduardo Chamorro, Mario Duque-Nore?a, Nestor Gutierrez-Sánchez, et al., A close look to the oxaphosphetane formation along the Wittig reaction: A [2+2] cycloaddition? J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c00697

    5082 Lei Shen, Zhongguo Li, Xingzhi Wu, et al., Ultrafast broadband nonlinear optical properties and excited-state dynamics of two bis-chalcone derivatives, RSC Adv., 10, 15199 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra01592j

    5083 Jin-Chang Guo, Ya-Xuan Cheng, Xiao-Feng Wu, C2v CO2Li3+: a superalkali cation with planar pentacoordinate carbon, Comput. Theor. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S2210271X20301249

    5084 Payam Kalhor, Zhi-Wu Yu, Structural and hydrogen-bonding properties of neat t-BuNH2 and its binary mixtures with CCl4, CHCl3 and DMSO, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020305822

    5085 Saikat Kumar Kuila, Ranjini Sarkar, Partha Kumbhakar, Photocatalytic dye Degradation under Sunlight Irradiation using Cerium Ion Adsorbed Two-dimensional Graphitic Carbon Nitride, J. Environ. Chem. Eng. (2020) https://www.sciencedirect.com/science/article/pii/S2213343720302906

    5086 Meiyuan Guo, Om Prakash, Hao Fan, et al., HERFD-XANES probes of electronic structures of ironII/III carbene complexes, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp06309a

    5087 Radhika Gupta, Elixabete Rezabal, Golshid Hasrack, et al., Comparison of chemical and interpretative methods: the carbon-boron π-bond as a test case, ChemRxiv (2020) https://chemrxiv.org/articles/Comparison_of_Chemical_and_Interpretative_Methods_The_Carbon-boron_-Bond_as_a_Test_Case/12129318

    5088 Zhan Wei, Le Yang, Jing Ji, et al., Undiscovered Effect of C?N Interchange Inside the Metal Carbonitride Clusterfullerenes: A Density Functional Theory Investigation, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00610

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    6765 Stefano Borocci, Felice Grandinetti, Nico Sanna, On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng’)+ (Ng, Ng’ = He-Xe): Relationships between Structure, Stability, and Bonding Character, Molecules (2021) https://www.mdpi.com/1420-3049/26/5/1305/htm

    6766 Hao-Ran Wang, Chong Zhang, Bing-Cheng Hu, Xue-Hai Ju, Theoretical research about nonmetallic energetic salts with pentazolate anion, J. Mol. Model., 27, 100 (2021) https://link.springer.com/article/10.1007/s00894-021-04712-5

    6767 Wanqing Lin, Zhigang Zhao, Fan Yang, et al., Promising priority separation of europium from lanthanide by novel DGA-functionalized metal organic frameworks, Miner. Eng., 164, 106831 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0892687521000601 (Multiwfn was not properly cited!)

    6768 Naveed Ahmad, Xingyu Lin, Xiaoxiao Wang, et al., Understanding the CO2 capture performance by MDEA-based deep eutectics solvents with excellent cyclic capacity, Fuel, 293, 120466 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121003422

    6769 Kun Fu, Yishuai Pan, Chao Ding, et al., Photocatalytic degradation of naproxen by Bi2MoO6/g-C3N4 heterojunction photocatalyst under visible light: Mechanisms, degradation pathway, and DFT calculation, J. Photochem. Photobiol. A, 412, 113235 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021001076

    6770 Min Zhang, Yang Wang, Shi-Jun Li, et al., Multiple Functional Organocatalyst-Promoted Inert C–C Activation: Mechanism and Origin of Selectivities, ACS Catal., 11, 3443 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.0c05511

    6771 Aditya Kumar, Saurav Kumar Ojha, Nidhi Vyas, Animesh K. Ojha, Designing Organic Electron Transport Materials for Stable and Efficient Performance of Perovskite Solar Cells: A Theoretical Study, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c00062

    6772 Junqing Li, Lihua Kang, Non-noble metal single atom catalysts with S, N co-doped defective graphene support: A theoretical study of highly efficient acetylene hydration, Mater. Today Commun. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352492821002087

    6773 Bin Wang, Kun Hu, Xiao-Nian Li, et al., Neuroprotective Schinortriterpenoids from Schisandra neglecta Collected in Medog County, Tibet, China, Bioorg. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045206821001620

    6774 Muhammad Yar, Faiza Ahsan, Adnan Gulzar, Khurshid Ayub, Adsorption and sensor applications of C2N surface for G-series and mustard series chemical warfare agents, Micropor. Mesopor. Mater., 317, 110984 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1387181121001104

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    6776 Yixin He, Zhichun Shangguan, Zhao-Yang Zhang, Azobispyrazole family as photoswitches combining (near-)quantitative bidirectional isomerization and widely tunable thermal half-lives from hours to years, ChemRxiv (2021) https://chemrxiv.org/articles/preprint/Azobispyrazole_Family_as_Photoswitches_Combining_Near-_Quantitative_Bidirectional_Isomerization_and_Widely_Tunable_Thermal_Half-Lives_from_Hours_to_Years/14130095

    6777 Yihao Li, Lu Jiang, Rui Wang, et al., Kinetics and mechanisms of phenolic compounds by Ferrate(VI) assisted with Density Functional theory, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421005264

    6778 Fan Wu, Peiwen He, Xinyi Chang, et al., Visible‐Light‐Driven and Self‐Hydrogen‐Donated Nanofibers Enable Rapid‐Deployable Antimicrobial Bioprotection, Small (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202100139

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    6781 Guzhou Chen, Peng-Yu Liu, Huanhuan Zou, et al., Au(I)-Catalyzed Domino Cyclization of 1,6-Diynes Incorporated with Indole, Org. Lett. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.1c00411

    6782 Xiyuan Sun, Kaiming Wang, Pengfei Yin, et al., Magnetism, chemical bonding of Co5M clusters (M?=?Y–Ag), Eur. Phys. J. Plus, 136, 294 (2021) https://link.springer.com/article/10.1140/epjp/s13360-021-01242-0

    6783 Changqing Miao, Yanbo Wang, Zhiying Ma, et al., Synthesizing Hindered Structure Poly (p‐Phenylenediamine) by Enzymatic Catalysis and Evaluating Its Antioxidation Mechanism in Biodegradable Castor Oils, J. Am. Oil Chem. Soc. (2021) https://aocs.onlinelibrary.wiley.com/doi/abs/10.1002/aocs.12445

    6784 Haijun Ning, Gongya Zhang, Hui Chen, et al., Naphthalenothiophene Imide-Based Polymer Donor for High-Performance Polymer Solar Cells, Chem. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.0c03202

    6785 Naveen Kosar, Hira Tahir, Khurshid Ayub, Tariq Mahmood, DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S109332632100036X

    6786 Muhammad Ashfaq, Georgii Bogdanov, Akbar Ali, et al., Pyrimethamine-Based Novel Co-Crystal Salt: Synthesis, Single-Crystal Investigation, Hirshfeld surface analysis and DFT inspection of the 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2,4-dichlorobenzoate (1:1) (DECB), J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S002228602100346X

    6787 Vadim A.Shiryaev, Dmitry S.Nikerov, Alexander N.Reznikov, Yuri N.Klimochkin, DFT insight into mechanism of the Ni(II)-catalyzed enantioselective Michael addition: A combined computational and experimental study, Mol. Catal., 505, 111463 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121000808

    6788 Jia-Le Lei, Shun-Ping Shi, Wei Guo, et al., Hydrogen evolution from water molecule reactions with Ge7 and Ge6Al clusters, Int. J. Hyd. Energy (2021) https://www.sciencedirect.com/science/article/abs/pii/S0360319921001841

    6789 Shi-Ying Lv, Qing-Yu Liu, Yan-Xia Zhao, Sheng-Gui He, Photooxidation of Isoprene by Titanium Oxide Cluster Anions with Dimensions up to a Nanosize, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c00326

    6790 Tomohiro Umeno, Kazuteru Usui, Satoru Karasawa, π‐Extended Push–Pull‐Type Bicyclic Fluorophores Based on Quinoline and Naphthyridine Frameworks with an Iminophosphorane Fragment, Asian J. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/ajoc.202100015

    6791 Diandian Zha, Congming Ma, Peng Ma, et al., Theoretical insight into different energetic groups on the performance of energetic materials featuring RDX ring, Fuel, 294, 120497 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121003732

    6792 Hina Andleeb, Lubna Danish, Shiza Munawar, et al., Theoretical and computational insight into the supramolecular assemblies of Schiff bases involving hydrogen bonding and C-H…π interactions: Synthesis, X-ray characterization, Hirshfeld surface analysis, anticancer activity and molecular docking analysis, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021003549

    6793 Alice L. R. Sales, Josué M. Silla, Jonas L. Neto, Cleber P. A. Anconi, Condensed-phase relative Gibbs free energy and E/Z descriptors for 2-acetylthiophene and 2-acetylthiophene-N1-phenyl thiosemicarbazones, J. Mol. Model., 27, 101 (2021) https://link.springer.com/article/10.1007/s00894-021-04719-y

    6794 Tabish Jadoon, Tariq Mahmood, Khurshid Ayub, DFT study on the sensitivity of silver-graphene quantum dots for vital and harmful analytes, J. Phys. Chem. Solids (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022369721000949

    6795 Youichi Tsuchiya, Yuma Ishikawa, Sang‐Hoon Lee, et al., Thermally Activated Delayed Fluorescence Properties of Trioxoazatriangulene Derivatives Modified with Electron Donating Groups, Adv. Opt. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202002174

    6796 Masafumi Tsuyuki, Shunki Furudate, Yuto Kugaya, Satoshi Yabushita, Graphical Transition Moment Decomposition and Conceptual Density Functional Theory Approaches to Study the Fundamental and Lower-Level Overtone Absorption Intensities of Some OH Stretching Vibrations, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c11619

    6797 Mark W. Campbell, Mingbin Yuan, Viktor C. Polites, et al., Photochemical C–H Activation Enables Nickel-Catalyzed Olefin Dicarbofunctionalization, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.0c13077

    6798 Shahenur Alam Sakib, Mohammad Forhad Khan, Mohammad Arman, et al., Computer-Based Approaches for Determining the Pharmacological Profile of 5-(3-Nitro-Arylidene)-Thiazolidine-2,4-Dione, Biointerf. Res. Appl. Chem., 11, 13806 (2021) https://doi.org/10.33263/BRIAC116.1380613828

    6799 Chuanxi Li, Yingying Ma, Xiao Liu, et al., Synergistic effect of polystyrene nanoplastics and contaminants on the promotion of insulin fibrillation, Ecotoxicol. Environ. Safety, 214, 112115 (2021) https://www.sciencedirect.com/science/article/pii/S0147651321002268

    6800 Joshua Donn Laffoon, PART I. RHODIUM-CATALYZED ASYMMETRIC FUNCTIONALIZATION OF ALLYLIC AMINES PART II. HARNESSING KINETIC DRIVING FORCES IN ALKYNE METATHESIS FOR THE SYNTHESIS OF COMPLEX MOLECULAR ARCHITECTURES, PhD dissertation of University of Illinois at Urbana-Champaign (2020) https://www.ideals.illinois.edu/bitstream/handle/2142/109381/LAFFOON-DISSERTATION-2020.pdf

    6801 Liu Sifan, Xu Zanxin, Zhang Guangjie, Dong Junxing, Lignan derivatives and a jasmonic acid derivative from the seeds of Orychophragmus violaceus, Nat. Prod. Res. (2021) https://www.tandfonline.com/doi/abs/10.1080/14786419.2021.1886100 (Multiwfn was not properly cited!)

    6802 I.K.Petrushenko, N.I.Tikhonov, K.B.Petrushenko, Hydrogen Adsorption on Pillar[6]arene: a Computational Study, Phys. E (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386947721001028

    6803 Yingzhe Liu, Tao Yu, Wei-Peng Lai, et al., High energetic and low sensitive 1,3,5-triamino 2,4,6-trinitrobenzene (TATB) crystal: First principles investigations and Hirshfeld surface analysis, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj00170a

    6804 Elambalassery G. Jayasree, Chinthu Sukumar, Integrating redox-response in crown ethers by disulfide incorporation: a computational approach, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01761-7

    6805 Yuanyuan Shen, Zhengrun Chen, Huaqing Qi, et al., Mechanism analysis of extractive distillation for separation of acetic acid and water based on quantum chemical calculation and molecular dynamics simulation, J. Mol. Liq., 332, 115866 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221005924

    6806 Jiandong Guo, Wu Yang, Dongju Zhang, et al., Mechanistic Insights into Formation of All-Carbon Quaternary Centers via Scandium-Catalyzed C–H Alkylation of Imidazoles with 1,1-Disubstituted Alkenes, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c03054

    6807 Lijun Geng, Chaonan Cui, Yuhan Jia, et al., Reactivity of Cobalt Clusters Con±/0 with Dinitrogen: Superatom Co6+ and Superatomic Complex Co5N6+, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c00483

    6808 Jinjian Wang, Guangxia Wang, Chunli Li, et al., Synthesis of All Thiophene-Based [7] Helicenes and Trithienothiepines with Isomeric Location of Sulfur Atoms Based on Intramolecular Selectivity of Deprotonation, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c02629

    6809 Zhenyu Zhao, Hong Li, Guanlun Sun, et al., Predicting microwave-induced relative volatility changes in binary mixtures using a novel dimensionless number, Chem. Eng. Sci. (2021) https://www.sciencedirect.com/science/article/pii/S000925092100141X

    6810 H.Ghazipour, A.Vega, D.Mohammad-Aghaie, et al., Insights on biodiesel blends with alkanol solvents, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221005900

    6811 Hanlin Gan, Liang Peng, Feng Long Gu, Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study, Catal. Sci. Technol. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cy/d1cy00123j/

    6812 Rituparna Hazarika, Bulumoni Kalita, Elucidating the therapeutic activity of selective curcumin analogues: DFT-based reactivity analysis, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01745-7

    6813 Long Yu, Lixiang Feng, Li Xiong, et al., Rational Design of Dual-Emission Lanthanide Metal–Organic Framework for Visual Alkaline Phosphatase Activity Assay, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c00134

    6814 Maria G. Khrenova, Anna M. Kulakova, Alexander V. Nemukhin, Light-Induced Change of Arginine Conformation Modulates the Rate of Adenosine Triphosphate to Cyclic Adenosine Monophosphate Conversion in the Optogenetic System Containing Photoactivated Adenylyl Cyclase, J. Chem. Inf. Model. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.0c01308

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    6816 Beibei Zhang, Suyu Yang, Deqing Li, et al., Insights into the Regioselective Hydrocarboxylation of Styrenes with CO2 Controlled by the Ligand of Nickel Catalysts, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c08845

    6817 Lu Li, Chunyan Yu, Cong Yu, et al., Nanocellulose as template to prepare rough-hydroxy rich hollow silicon mesoporous nanospheres (R-nCHMSNs) for drug delivery, Int. J. Biol. Macromol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0141813021005493

    6818 Seda Gunesdogdu Sagdinc, Banu Kevser Akcay, Salih Zeki Zeki YILDIZ, ilknur Baldan Baldan I??k, Single crystal X-ray structural characterization, Hirshfeld surface analysis, Electronic Properties, NBO, and NLO calculations and vibrational analysis of monomeric and dimeric forms 5-nitro-2-oxindole, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj00264c

    6819 Bin Shi, Jiancheng Yu, Tianyu Tang, et al., Study on UV Spectrum and Antioxidant Properties of 3-tert-Butyl-4-hydroxyanisole Molecule, Russ. J. Phys. Chem. A, 95, 343 (2021) https://link.springer.com/article/10.1134/S0036024421020230

    6820 Zulqarnain Chaughtai, Muhammad Ali Hashmi, Muhammad Yar, Khurshid Ayub, Electronic structure of polypyrrole composited with low percent of graphene nanofiller, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp03258a

    6821 Bo Li, Palanivel Sathishkumar, Feng Long Gu, Tuning the First Hyperpolarizability of Hexaphyrins with Different Connections of Mislinked Pyrrole Units: A Theoretical Study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp00170a

    6822 Ahmed El Hadki, Kubra Ulucan-Altuntas, Hamza El Hadki, et al., Removal of Oxytetracycline by Graphene oxide and Boron-doped Reduced Graphene Oxide: A combined Density Function Theory, molecular dynamics simulation and experimental study, FlatChem (2021) https://www.sciencedirect.com/science/article/abs/pii/S2452262721000179

    6823 Xiunan Zhang, Jingkang Wang, Yue Liu, et al., Tunable Emission of Organic Fluorescent Crystals through Polymorphic Manipulation, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c10536

    6824 Kamal Ziadi, Theoretical studyof the electric andthemagnetic dipole in UV-Vis and ECD of fluralaner: the folded conformation and the extended conformation, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-261959/v1_stamped.pdf

    6825 Yuhang Jiang, Yabei Wu, Jianjun Deng, Zhiyong Wang, Antiaromaticity-aromaticity transition of cyclo[16]carbon upon metal encapsulation, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp06256a

    6826 Lei Qiao, Dandan Chen, Jun Zhu, et al., [Bi6Mo3(CO)9]4?: A multiple local σ-aromatic cluster containing distorted Bi6 triangular prism, Chem. Commun. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cc/d1cc00734c

    6827 Xuan-Rong Chen, Zhen-Min Zhang, Min Luo, et al., Investigation of the crystal structures and magnetic features of two bis(dithiolato)nickelate salts with flexible organic cations, Transit. Metal Chem. (2021) https://link.springer.com/article/10.1007/s11243-021-00452-w

    6828 Jian-An Li, Zicun Song, Yitong Chen, et al., Colour-Tunable Dual-Mode Afterglows and Helical-Array-Induced Mechanoluminescence from AIE Enantiomers: Effects of Molecular Arrangement on Formation and Decay of Excited States, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721007580

    6829 Wenhui Zhong, Yue Qiu, Hujun Shen, et al., Electronic Spin Moment As a Catalytic Descriptor for Fe Single-Atom Catalysts Supported on C2N, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c00889

    6830 Yan-Hua Liao, Jia Guo, Ping-Ji Deng, et al., Decrypting the Structural, Electronic and Spectroscopic Properties of GeMgn+(n?=?2–12) Clusters: A DFT Study, J. Clust. Sci. (2021) https://link.springer.com/article/10.1007/s10876-021-02039-y

    6831 Faiqa Khaliq, Tariq Mahmood, Khurshid Ayub, et al., Exploring Li4N and Li4O superalkalis as efficient dopants for the Al12N12 nanocage to design high performance nonlinear optical materials with high thermodynamic stability, Polyhedron (2021) https://www.sciencedirect.com/science/article/abs/pii/S0277538721001273

    6832 Jianyong He, Wei Sun, Daixiong Chen, et al., Interface Interaction of Benzohydroxamic Acid with Lead Ions on Oxide Mineral Surfaces: A Coordination Mechanism Study, Langmuir (2021) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.1c00322

    6833 Hua-Ming Xiao, Xing Yang, Feng Zheng, et al., Quantitative Analysis of the Relationship of Derivatization Reagents and Detection Sensitivity of Electrospray Ionization-Triple Quadrupole Tandem Mass Spectrometry: Hydrazines as Prototypes, Anal. Chim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0003267021002282

    6834 Xueyan Wang, Baoyu Huang, Xiaofang Wu, et al., Enhanced ammonia sensing properties of rGO/WS2 heterojunction based chemiresistive sensor by marginal sulfonate decoration, Sens. Actuat. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S0925400521003452

    6835 Md Abdus Sabuj, Masrul Huda, Chandra Shekar Sarap, Neeraj Rai, Benzobisthiadiazole-based high-spin donor-acceptor conjugated polymers with localized spin distribution, Mater. Adv. (2021) https://pubs.rsc.org/en/Content/ArticleLanding/2021/MA/D1MA00144B

    6836 Shanshan Feng, Menghui Yao, Shilin Guo, et al., Understanding the solid-liquid phase equilibrium of 3,5-dimethoxybenzoic acid in thirteen pure solvents by thermodynamic analysis and molecular simulation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221006085

    6837 Chengyang Wang, Shengqi Ma, Dandan Li, et al., 3D Printing of Lightweight Polyimide Honeycombs with the High Specific Strength and Temperature Resistance, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c01992

    6838 Mostafa Fasihi-Ramandi, Nosrat O. Mahmoodi, Atefeh Ghavidast, et al., Synthesis and exploring the excited-state PES of photochromic hydrogen bond-assembled [2]rotaxane based on 1,3-Diazabicyclo-[3.1.0]hex-3-enes, Res. Chem. Intermed. (2021) https://link.springer.com/article/10.1007/s11164-021-04425-7

    6839 Elambalassery G. Jayasree, Sobhana Reshma, Mohanan Aswathy, Computationally unraveling the mechanism and selectivity of five and six membered N‐heterocyclic carbene‐catalyzed alkyne hydrochalcogenation, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26652 (Multiwfn was not properly cited!)

    6840 Ilya N. Klyukin, Yulia S. Vlasova, Alexander S. Novikov, et al., Theoretical Study of closo-Borate Anions [BnHn]2? (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis, Symmetry, 13, 464 (2021) https://www.mdpi.com/2073-8994/13/3/464

    6841 Chenfeng Zhang, Junying Hu, Zhi Yang, et al., Effects of the number of imidazoline ring and the length of alkyl group chain of imidazoline derivatives on corrosion inhibition of carbon steel in HCl solution: Molecular simulation and experimental validation, Petroleum (2021) https://www.sciencedirect.com/science/article/pii/S2405656121000171

    6842 Fang Yuan, Zhifang Yang, Xiaoying Zhang, et al., Judicious design functionalized 3D‐COF to enhance CO2 adsorption and separation, J. Comput. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26510

    6843 Sheng-Yi Yang, Yuan-Lan Zhang, Fan-Cheng Kong, et al., π-Stacked Donor-Acceptor Molecule to Realize Hybridized Local and Charge-Transfer Excited State Emission with Multi-Stimulus Response, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721009542 (Multiwfn was not properly cited!)

    6844 S. M. Turabdzhanov, A. G. Eshimbetov, A. A. Nabiev, L. S. Rakhimova, Problems of Visualization and 3d Modeling in Chemistry: Analysis of Electronodonor Properties and Spatial Complex-Forming Structure of the Obtained Sulfocationite, 11th World Conference “Intelligent System for Industrial Automation” (WCIS-2020) https://books.google.com.hk/books?lr=&id=llUkEAAAQBAJ&oi=fnd&pg=PA262&dq=multiwfn&ots=BpWpHvop36&sig=xHTdppXC6SjyrZOdBCjXrftNbz0&redir_esc=y&hl=zh-CN#v=onepage&q=multiwfn&f=false

    6845 Alejandro Martínez-Manjarres, Rodolfo Quevedo, Role of the nucleophilicity of the amino group of benzidines in the synthesis of hemiaminal ethers, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021004385

    6846 Changjiao Shang, Yunjian Cao, Chaofan Sun, Yuanzuo Li, Tuning fluorescence behavior and ESIPT reaction of 2-(2-Hydroxy-phenyl)-4(3H)-quinazolinone by introducing different groups, J. Lumin. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231321001757

    6847 Shidong Zhao, Lishuang Ma, Yanyan Xi, et al., Mechanistic insights into the C–H activation of methane mediated by the unsupported and silica-supported VO 2 OH and CrOOH: a DFT study, RSC Adv., 11, 11295 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra10785a

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    6850 Maohuai Wang, Wanru Zhai, Sainan Zhou, et al., Strain-controlled DHP-graphene for ultrahigh-performance hydrogen purification, Appl. Surf. Sci., 553, 149575 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169433221006516

    6851 Yishan Chen, Lifeng Yao, Fan Wang, Intermolecular interactions between the heavy alkenes H2Si = TH2 (T = C, Si, Ge, Sn, Pb) and acetylene, J. Mol. Model., 27, 110 (2021) https://link.springer.com/article/10.1007/s00894-021-04738-9

    6852 Fan Tian, Jin Chen, Fengxi Chen, et al., Boosting hydrogen evolution over Ni6(SCH2Ph)12 nanocluster modified TiO2 via pseudo-Z-scheme interfacial charge transfer, Appl. Catal. B, 292, 120158 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337321002848

    6853 Roberta Bastos Vasques, Marjory Moreira Levy, Matheus Souza Rodrigues, et al., A theoretical and experimental study of phosphate ester inhibitors for AISI 1018 in carbon dioxide‐saturated 3.5?wt% NaCl solution, Mater. Corros. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/maco.202112365

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    6855 Steve Scheiner, Relative Strengths of a Pnicogen and a Tetrel Bond and Their Mutual Effects upon One Another, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c01211

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    6857 Yuze Zhang, Lijuan Li, Dong Shi, Fugen Song, Multifunctional Mg/Al layered double hydroxides intercalated by sorbate anion via low-cost co-precipitation, Colloid Interf. Sci. Commun., 42, 100396 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2215038221000364

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    6863 Yuan Li, Kai Wang, Qing Liao, et al., Tunable Triplet-Mediated Multicolor Lasing from Nondoped Organic TADF Microcrystals, Nano Lett. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.nanolett.1c00632

    6864 Yuanyuan Huang, Dandan Chen, Jun Zhu, Adaptive Aromaticity in Metallasilapentalynes, Organometallics (2021) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.1c00014

    6865 Xinghua Wang, Shi-Jun Li, Ya-Nan Wang, et al., Theoretical Model for N-Heterocyclic Carbene-Catalyzed Desymmetrizing [4 + 1] and [4 + 2] Annulations of an Enal and Aryldialdehyde with 1,3-Cyclopentenedione, Org. Lett. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.1c00270

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    6867 Shiyun Lin, Qi Ou, Yu Wang, Qian Peng, Zhigang Shuai, Aggregation-Enhanced Thermally Activated Delayed Fluorescence Efficiency for Two-Coordinate Carbene–Metal–Amide Complexes: A QM/MM Study, J. Phys. Chem. Lett., 12, 2944 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c00020

    6868 Lin Zhang, Bin Wang, Yaqi Zhao, et al., Using Bases as Initiators to Isomerize Allylic Alcohols: Insights from Density Functional Theory Studies, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c00404

    6869 Surajit Guin, Atish Dipankar Jana, Effect of Alkali Atom Doping on the Electronic Structure and Aromatic Character of Planar and Quasi-Planar Al13+ Clusters, ResearchGate (2021) https://assets.researchsquare.com/files/rs-245868/v1/4569915d-4c07-4c2c-86e6-27f110c0fd65.pdf

    6870 Ravi Trivedi, Antara Banerjee, Debashis Bandyopadhyay, Study of electronic structure, stabilities and electron localization behavior of AgPbn (n=1–14) nanoclusters: A first principal investigation, Phys. E (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386947721001089

    6871 ?skender Muz, Sholeh Alaei, Mustafa Kurban, Sensing capability and diameter-dependent electronic structure of boron nitride nanotubes, Mater. Today Commun., 27, 102252 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352492821002440

    6872 Wenxin Xia, RenfaZhang, Xiaosong Xu, et al., Theoretical studies of novel high energy density materials based on oxadiazoles, ResearchGate (2021) https://assets.researchsquare.com/files/rs-234567/v1_stamped.pdf

    6873 Guoyang Zhang, Min Xie, Jing Zhao, et al., Key structural features that determine the selectivity of UV/acetylacetone for the degradation of aromatic pollutants when compared to UV/H2O2, Water Res. (2021) https://www.sciencedirect.com/science/article/abs/pii/S004313542100244X

    6874 Sheng-Song Li, Yong-Chao Zheng, Xiao-Ming Zhu, et al., A novel BODIPY-based fluorescent probe for sensitive and selective detection of nerve agent simulants through base-assisted photo-induced electron transfer process, Sens. Actuat. B, 337, 129804 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0925400521003737

    6875 Ricardo Pino-Rios, Nicolás Montenegro-Pohlhammer, Gloria Cárdenas-Jirón, Assessment of New Expanded Porpholactones as UV/Vis/NIR Chromophores for Dye-Sensitized Solar Cell Applications, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c11188

    6876 Rania Zaier, Sahbi Ayachi, DFT Molecular Modeling Studies of D-π-A-π-D Type Cyclopentadithiophene-Diketopyrrolopyrrole Based Small Molecules Donor Materials for Organic Photovoltaic Cells, Optik (2021) https://www.sciencedirect.com/science/article/abs/pii/S0030402621004976

    6877 Bin Hu, Wen-luan Xie, Yu-ting Wu, et al., Mechanism study on the formation of furfural during zinc chloride-catalyzed pyrolysis of xylose, Fuel, 295, 120656 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121005329

    6878 Huiping Tang, Wencai Cheng, Yunpeng Yi, et al., Nano zero valent iron encapsulated in graphene oxide for reducing Uranium, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521006986

    6879 Wu-Ji Lai, Jia-Hao Lu, Li-He Jiang, et al., Structural stabilities and transformation mechanism of rhynchophylline and isorhynchophylline in aqueous and methanol solution based on high-performance liquid chromatography and density functional theory, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021004312

    6880 Asmaa M. Fahim, Amr Mohamed, Medhat A. Ibrahim, Experimental and theoretical studies of some propiolate esters derivatives, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021004129

    6881 Tongmeng Han, Di Zheng, Peng Song, Yong Ding, Theoretical study on fluoroethylene carbonate as an additive for the electrolyte of lithium ion batteries, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0009261421002219 (Multiwfn was not properly cited!)

    6882 Hao Wang, Hoimin Jung, Fangfang Song, et al., Nitrene-mediated intermolecular N–N coupling for efficient synthesis of hydrazides, Nat. Chem. (2021) https://www.nature.com/articles/s41557-021-00650-0

    6883 Tanushree Sutradhar, Anirban Misra, Theoretical Study on the Nonlinear Optical Property of Boron Nitride Nanoclusters Functionalized by Electron Donating and Electron Accepting Groups, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c11101 (Multiwfn was not properly cited!)

    6884 Surjit Bhai, Bishwajit Ganguly, Role of pH in The Stability of Cytosine-Cytosine Mismatch and Canonical AT & GC Base Pairs Mediated With Silver Ion: A DFT Study, ResearchGate (2021) https://assets.researchsquare.com/files/rs-305071/v1/a929a65a-2741-44ef-ba88-b07a0c11247f.pdf

    6885 Pampa Maity, Barnali Naskar, Chitrangada Das Mukhopadhyay, et al., Highly selective and sensitive benzo-imidazo-pyrrolo[3,4-c] pyridines based chemosensor for iron, DFT calculation and its biological application, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021004117

    6886 Yoshimi Kato, Luqing Lin, Masahiro Kojima, et al., Development of Pseudo-C2-symmetric Chiral Binaphthyl Monocarboxylic Acids for Enantioselective C(sp3)–H Functionalization Reactions under Rh(III) Catalysis, ACS Catal., 11, 4271 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c00765

    6887 Min Wang, Qi Wang, Junzheng Wang, et al., Homogenous Liquid–Liquid Extraction of Au(III) from Acidic Medium by Ionic Liquid Thermomorphic Systems, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c00497

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    6890 DeGuang Liu, ZheYuan Xu, Haizhu Yu, Yao Fu, Mechanistic Insights into the Nickel-Catalyzed Regioselective Carboxylation of Allylic Alcohols, Organometallics (2021) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.0c00789

    6891 Sheng Geng, Xiaoling Liu, Hanjun Ma, et al., Multi-scale stabilization mechanism of pickering emulsion gels based on dihydromyricetin/high-amylose corn starch composite particles, Food Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S030881462100666X

    6892 Yan Ding, Kangping Cui, Zhi Guo, et al., Manganese peroxidase mediated oxidation of sulfamethoxazole: Integrating the computational analysis to reveal the reaction kinetics, mechanistic insights, and oxidation pathway, J. Hazard. Mater., 415, 125719 (2021) https://www.sciencedirect.com/science/article/abs/pii/S030438942100683X

    6893 Yan-Zhen Zheng, Hong Chen, Yu Zhou, Yu-Cang Zhang, Combination of FTIR and DFT to study the structure and hydrogen-bond properties of alkylammonium-based ILs and DMSO mixtures, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S016773222100667X

    6894 Di Wu, Jiulong Li, Yuntian Xiao, et al., New Salts and Cocrystals of Pymetrozine with Improvements on Solubility and Humidity Stability: Experimental and Theoretical Study, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00009

    6895 Weixing Li, Imanol Usabiaga, Camilla Calabrese, et al., Characterizing the lone pair···π-hole interaction in complexes of ammonia with perfluorinated arenes, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp00451d

    6896 Huijun Li, Sancan Han, Bowen Lyu, et al., Tunable light emission from carbon dots by controlling surface defects, Chin. Chem. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1001841721001819

    6897 Sungwon Kim, Youngsam Kim, Jaeseung Kim, et al., Ultrafast carrier-lattice interactionsand interlayer modulationsof Bi2Se3 by X-ray free electron laser diffraction, Arxiv (2021) https://arxiv.org/ftp/arxiv/papers/2103/2103.11601.pdf

    6898 Xueying Liu, Yanyan Liu, Xueliang Wang, et al., Study on the Molecular Structure and Chemical Properties of the Polyoxypregnane Derivatives 11α-O-2-methylbutyryl-12β-O-tigloyl Tenacigenin B and 11α,12β-O-ditigloyl Tenacigenin B by Combining Experimental and Theoretical Methods, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S002228602100483X

    6899 Jun-Hong Zhou, Li Zhaob, Liang-Wei Shi, Pei-Cheng Luo, Two models to estimate the density of organic cocrystals, RSC Adv., 11, 12066 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra10241e

    6900 Nicholas Dimakis, Om Vadodaria, Korinna Ruiz, Sanju Gupta, Molybdenum disulfide monolayer electronic structure information as explored using density functional theory and quantum theory of atoms in molecules, Appl. Surf. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169433221006218

    6901 Hemanth Haridas, Rational Construction of Organic Electronic Devices based on s-indacene fragments, ChemRxiv (2021) https://chemrxiv.org/articles/preprint/Rational_Construction_of_Organic_Electronic_Devices_Based_on_S-Indacene_Fragments/14267333

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    6903 Changjiao Shang, Chaofan Sun, Yuanzuo Li, Theoretical study on the ESIPT processes and fluorescence properties of 2-(1H-Benzimidazol-2-yl)phenol-based derivatives, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021005032

    6904 Xinglei Zhang, Lixia Zhu, Zhengran Wang, et al., Theoretical investigation of fluorescence changes caused by methanol bridge based on ESIPT reaction, Chin. Phys. B (2021) https://iopscience.iop.org/article/10.1088/1674-1056/abf131/meta

    6905 Maryum Munira, Muhammad Yar, Faiza Ahsan, Khurshid Ayub, Unprecedented saturation limit achieved by inorganic polycationic cluster (Sb7Te8)5+ for light noble gases (He & Ne), J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321000796 (Multiwfn was not properly cited!)

    6906 Sadegh Kaviani, Siyamak Shahab, Masoome Sheikhi, Characterization of the binding affinity between some anti-Parkinson agents and Mn2+, Fe3+ and Zn2+ metal ions: A DFT insight, Inorg. Chem. Commun. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1387700321001416

    6907 Gerzon E. Delgado, Asiloé J. Mora, Luis E. Seijas, et al., Combined DFT calculation, Hirshfeld surface analysis, and Energy framework study of non-covalent interactions in the crystal structure of (Z)-5-ethylidene-2-thiohydantoin determined by powder X-ray diffraction, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021004944

    6908 Agnes Lincy Arokiyanathan, Senthilkumar Lakshmipathi, Theoretical perspective on the interaction of CO2 and H2O molecules with functionalized magnesium and scandium phthalocyanines, Theor. Chem. Acc., 140, 36 (2021) https://link.springer.com/article/10.1007/s00214-021-02732-1

    6909 Xuening Zhou, Lihua Kang, A DFT study of graphene-FeNx (x = 4, 3, 2, 1) catalysts for acetylene hydrochlorination, Colloid. Surf. A, 618, 126495 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0927775721003642

    6910 Ruo‐Ya Wang, Jing‐Xuan Zhang, Xue‐Lian Jiang, et al., Understanding the Electronic Structure and Stability of BnXn0/2‐ (n = 4, 6; X = H, F, Cl, Br, I, At, Ts) Clusters, Chin. J. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202100072

    6911 Hao-Ran Sun, Jia-Jia Wang, Bo Zhen, et al., Hypseudohenrins I???K: three new polycyclic polyprenylated acylphloroglucinol derivatives from Hypericum pseudohenryi, J. Asian Nat. Prod. Res. (2021) https://www.tandfonline.com/doi/full/10.1080/10286020.2021.1906232

    6912 Liang Song, Chong Zhang, Cheng-Guo Sun, Stabilization mechanisms of three novel full-nitrogen molecules, Monatsh. Chem. (2021) https://link.springer.com/article/10.1007/s00706-021-02755-1

    6913 Sanjeev Kumar K, Arockiaraj M., A Esokkiya, et al., Ion-Pair Facilitated Non-Enzymatic Electrochemical Sensing of Cadaverine and Putrescine, J. Electrochem. Soc. (2021) https://iopscience.iop.org/article/10.1149/1945-7111/abf263/meta

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    6915 Victor N. Khrustalev, Anna O. Savchenko, Anna I. Zhukova, et al., Attractive fluorine···fluorine interactions between perfluorinated alkyl chains: a case of perfluorinated Cu(II) diiminate Cu[C2F5–C(NH)–CF=C(NH)–CF3]2, Zeitschrift für Kristallographie - Crystalline Materials (2021) https://www.degruyter.com/document/doi/10.1515/zkri-2021-2009/html

    6916 Xuejun Liu, Xingchen Fan, Yuxing Wu, et al., Experimental and theoretical study on the hydrogen bond interactions between ascorbic acid and glycine, Zeitschrift für Physikalische Chemie (2021) https://www.degruyter.com/document/doi/10.1515/zpch-2020-1754/html

    6917 Wei Wang, Shuangxi Zhou, Rui Li, et al., Preparation of magnetic powdered carbon/nano-Fe3O4 composite for efficient adsorption and degradation of trichloropropyl phosphate from water, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421007299

    6918 José Maria López-de-Luzuriaga, Miguel Monge, Maria Elena Olmos, et al., Computational Prediction of Au(I)-Pb(II) Bonding in Coordination Complexes and Study of the Factors Affecting to the Formation of Au(I)-E(II) (E = Ge, Sn, Pb) Covalent Bonds, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00325a/

    6919 Karol R. Francisco, Carmine Varricchio, Thomas J. Paniak, et al., Structure Property Relationships of N-Acylsulfonamides and Related Bioisosteres, Eur. J. Med. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0223523421002488

    6920 Jialu L. Chen, Ruiqin Q. Zhang, Strong Interaction between Cyclo[18]Carbon and Graphene, Adv. Theory Simulat. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202100022

    6921 Yang Gao, Rui Wang, Jiehong Lei, et al., Fully Active Nitrogen Energetic Chains Mg2(N5)2N2[Mg2(N5)2N2]n under Ambient Conditions, Adv. Theory Simulat. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202000283

    6922 Kunqi Gao, Rui Zhao, Li Sheng, A theory study about a novel neutral noble gas compound F4XeOsF4, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp06450e/ (Multiwfn was not properly cited!)

    6923 Xiuning Liang, Hua Fang, Theoretical investigations on forward–backward ESIPT processes of three fluorophores deriving from 2-(2′-hydroxyphenyl)thiazole, Photochem. Photobiol. Sci. (2021) https://link.springer.com/article/10.1007/s43630-021-00036-8

    6924 Anjali Maan, Ramling S. Mathpati, Vikas Ghule, Srinivas Dharavath, Effect of Multiple Oxadiazole Rings with Nitro and Nitramino Functionalities on Energetic Properties: Computational Analysis of Structure-Property Relationship, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj00738f/

    6925 Diego Cortés-Arriagada, Sebastián Miranda-Rojas, Francisca Cid-Mora, Alejandro Toro-Labbé, First-principles study of hybrid nanostructures formed by deposited phthalocyanine/porphyrin metal complexes on phosphorene, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221006759

    6926 Qi Zhou, Zhongchuan Tan, Desen Yang, et al., Improving the Solubility of Aripiprazole by Multicomponent Crystallization, Crystals, 11, 343 (2021) https://www.mdpi.com/2073-4352/11/4/343

    6927 Ailing Han, Yayu Yang, Xia Li, et al., Self-Assembled Copper Nanoclusters for Electrocatalytic Glucose Oxidation, ACS Appl. Nano Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsanm.1c00467

    6928 Jie Wang, Dongni Zhao, Yuanyuan Cong, et al., Analyzing the Mechanism of Functional Groups in Phosphate Additives on the Interface of LiNi0.8Co0.15Al0.05O2 Cathode Materials, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.0c21535

    6929 Laia Delgado-Callico, Piero Ferrari, Joost M. Bakker, et al., Benchmarking density functional theory methods for modelling cationic metal–argon complexes, Theor. Chem. Acc., 140, 38 (2021) https://link.springer.com/article/10.1007/s00214-021-02734-z (Multiwfn was not properly cited!)

    6930 Maria Haimerl, Martin Piesch, Gábor Balázs, et al., Reactivity of Cu(I) Nacnac Complexes Toward Polypnictogen Compounds, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00215

    6931 Zahra Hajiahmadi, Zahra Tavangar, Proposing a new complexing agent for cyanide-free silver electroplating through a comprehensive computational study of dimethyl hydantoin, Mol. Simulat. (2021) https://www.tandfonline.com/doi/abs/10.1080/08927022.2021.1895436

    6932 Helin Xu, Xueqin Li, Yanyan Hao, et al., Highly selective separation of acteoside from Cistanche tubulosa using an ionic liquid based aqueous two–phase system, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221007091 (Multiwfn was not properly cited!)

    6933 Jueying Sun, Minghan He, Weiquan Zhao, et al., Endowing water-based polyacrylics adhesives with enhanced water-resistant capability by integrating with tannic acid, React. Funct. Polym. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1381514821000821

    6934 Flávio O. Sanches-Neto, Bruno Ramos, Arlen M. Lastre-acosta, et al., Aqueous Picloram Degradation by Hydroxyl Radicals: Unveiling Mechanism, Kinetics, and Ecotoxicity through Experimental and Theoretical Approaches, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521008717

    6935 Peng Huang, Tuzhi Xiong, Shuhui Zhou, et al., Advanced Tri-Layer Carbon Matrices with π–π Stacking Interaction for Binder-Free Lithium-Ion Storage, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c02645

    6936 Beata Kizior, Jaros?aw J. Panek, Bart?omiej M. Szyja, Aneta Jezierska, Structure-Property Relationship in Selected Naphtho- and Anthra-Quinone Derivatives on the Basis of Density Functional Theory and Car–Parrinello Molecular Dynamics, Symmetry, 13, 564 (2021) https://www.mdpi.com/2073-8994/13/4/564/htm

    6937 Maria Akram, Sabir Ali Siddique, Javed Iqbal, et al., End-capped Engineering of Bipolar Diketopyrrolopyrrole Based Small Electron Acceptor Molecules for High Performance Organic Solar Cells, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21001018 (Multiwfn was not properly cited!)

    6938 S. M. Hosseini, N. Falahati, A. Gutiérrez, et al., On the properties of N-methyl-2-pyrrolidonium hydrogen sulfate ionic liquid and alkanol mixtures, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221006528

    6939 Micael Nunes Melo, Fernanda Menezes Pereira, Matheus Alves Rocha, et al., Chitosan and chitosan/PEG nanoparticles loaded with indole-3-carbinol: Characterization, computational study and potential effect on human bladder cancer cells, Mater. Sci. Eng. C (2021) https://www.sciencedirect.com/science/article/abs/pii/S0928493121002289

    6940 Jiehuan Chen, Ningning Tang, Jiadong Zhou, et al., Coexistence of Parallel and Rotary Stackings in the Lamellar Crystals of a Perylene Bisimide Dyad for Temperature-Sensitive Bicomponent Emission, J. Phys. Chem. Lett., 12, 3373 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c00674

    6941 Bin Liu, Jucai Yang, Thermochemical Properties and Growth Mechanism of the Ag-Doped Germanium Clusters, AgGenλ with n = 1–13 and λ = ?1, 0, and +1, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c00501

    6942 Jiguang Du, Gang Jiang, An aromatic Ca2B8 complex for reversible hydrogen storage, Int. J. Hyd. Energy (2021) https://www.sciencedirect.com/science/article/abs/pii/S036031992100906X

    6943 Xiaoyang Liu, Kathryn E. O’Harra, Jason E. Bara, C. Heath Turner, Solubility Behavior of CO2 in Ionic Liquids Based on Ionic Polarity Index Analyses, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c01508

    6944 Ji?í Dole?al, Sofia Canola, Pablo Merino, Martin ?vec, Exciton-Trion Conversion Dynamics in a Single Molecule, ACS Nano (2021) https://pubs.acs.org/doi/abs/10.1021/acsnano.1c01318

    6945 Shang Wang, Yan Xu, Xiao-Wei Yu, Propeptide in Rhizopus chinensis Lipase: New Insights into Its Mechanism of Activity and Substrate Selectivity by Computational Design, J. Agric. Food Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.1c00721

    6946 Yangyang Ren, Fengniu Lu, Feiyao Qing, et al., A structural, mechanistic, and kinetic study of the dehydrofluorination of 1,1,1,3,3-pentafluoropropane in the absence of catalyst, J. Fluor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022113920304206

    6947 Yuhong Li, Mingyue Ruan, Hongshan Chen, Decorating electron redundant SinAl12–nN12 (n?=?1, 2) nanocages with superalkalis M3O (M?=?Li, Na, K): excess electron D-A frameworks and nonlinear optical properties, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1909161

    6948 Liang Xu, Yanhang Xiong, Ling Wang, et al., A novel method for selective recovery of indium from end-of-life liquid crystal displays by 15-crown-5 ether and its derivatives, Hydrometallurgy, 202, 105601 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304386X21000505

    6949 Bingrui Ma, Shuaishuai Xin, Yanjun Xin, et al., Visible-light-driven photoelectrocatalytic degradation of p-chloronitrobenzene by BiOBr/TiO2 nanotube arrays photoelectrodes: Mechanisms, degradation pathway and DFT calculation, Sep. Purf. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621004111

    6950 Ling-Yang Wang, Ming-Yu Zhao, Fan-Zhi Bu, et al., Cocrystallization of Amantadine Hydrochloride with Resveratrol: The First Drug–Nutraceutical Cocrystal Displaying Synergistic Antiviral Activity, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01673 (Multiwfn was not properly cited!)

    6951 Zhuhao Huo, Siqi Wang, Qi Zou, et al., Radiolysis of cardiovascular drug atenolol in aqueous solution by electron beam: Effect of water components and persulfate addition, Rad. Phys. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0969806X21001080

    6952 Pradeep R. Varadwaj, Arpita Varadwaj, Helder M. Marques, Does Chlorine in CH3Cl Behave as a Genuine Halogen Bond Donor? Crystals, 10, 146 (2020) https://www.mdpi.com/2073-4352/10/3/146

    6953 Alexandra V. Krivitskaya, Maria G. Khrenova, Boronic Acids as Prospective Inhibitors of Metallo-β-Lactamases: Efficient Chemical Reaction in the Enzymatic Active Site Revealed by Molecular Modeling, Molecules, 26, 2026 (2021) https://www.mdpi.com/1420-3049/26/7/2026

    6954 Marika Turek, Ewa Ró?ycka-Soko?owska, Marek Koprowski, et al., Role of Hydrogen Bonds in Formation of Co-amorphous Valsartan/Nicotinamide Compositions of High Solubility and Durability with Anti-hypertension and Anti-COVID-19 Potential, Mol. Pharmaceutics (2021) https://pubs.acs.org/doi/full/10.1021/acs.molpharmaceut.0c01096

    6955 Muhammad Sohail, Faiqa Khaliq, Tariq Mahmood, et al., Influence of bi-Alkali Metals Doping over Al12N12 Nanocage on Stability and Optoelectronic Properties: A DFT Investigation, Rad. Phys. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0969806X21001079

    6956 Ibon Alkorta, Cristina Trujillo, Goar Sánchez-Sanz, José Elguero, Regium Bonds between Silver(I) Pyrazolates Dinuclear Complexes and Lewis Bases (N2, OH2, NCH, SH2, NH3, PH3, CO and CNH), Crystals, 10, 137 (2020) https://www.mdpi.com/2073-4352/10/2/137

    6957 Najet Aouled Dlala, Younes Bouazizi, Houcine Ghalla, Naceur Hamdi, DFT Calculations and Molecular Docking Studies on a Chromene Derivative, J. Chem., 2021, 6674261 https://www.hindawi.com/journals/jchem/2021/6674261/

    6958 Hang Zhou, Xianfeng Yi, Yu Hui, et al., Isolated boron in zeolite for oxidative dehydrogenation of propane, Science, 372, 76 (2021) https://science.sciencemag.org/content/372/6537/76.abstract

    6959 Ivaylo Tankov, Rumyana Yankova, DFT calculations on the molecular geometry, electronic structure and intermolecular interactions for the ionic salt hydrate Cs2Ni(SeO4)2.4H2O, J. Chem. Technol. Metallurgy, 3, 467 (2021) https://dl.uctm.edu/journal/node/j2021-3/2_20-25p467-487.pdf

    6960 J. M. Flores-álvarez, D. Cortés-Arriagada, J. Reyes-Gómez, et al., 2-Mercaptobenzothiazole modified carbon paste electrode as a novel copper sensor: an electrochemical and computational study, J. Electroanal. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S1572665721002344

    6961 Baizhong Sun, Chuanqun Liu, Deyong Che, et al., Density functional theory–based investigation of CaO/char catalyzing the transformation of NH3 to N2, J. Anal. Appl. Pyrolsis, 156, 105124 (2021) https://www.sciencedirect.com/science/article/pii/S0165237021001108

    6962 M Smitha, Y. Sheena Mary, Y. Shyma Mary, et al., Modeling the DFT structural and reactivity studies of a pyrimidine -6-carboxylate derivative with reference to its wavefunction-dependent, MD simulations and evaluation for potential antimicrobial activity, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021005305

    6963 Wen Liu, Guochun Lv, Chenxi Zhang, Xiaomin Sun, Mechanism of secondary organic aerosol formation from the reaction of isoprene with sulfoxy radicals, Environ. Sci. Pollut. Res. (2021) https://link.springer.com/article/10.1007/s11356-021-13539-9

    6964 Yalun Wang, Hui Rong, Xiuhui Zhang, et al., Influences of Bu‐NENA and BDNPA/F Plasticizers on the Properties of Binder for High‐Energy NEPE Propellants, Propell. Explos. Pyrot. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/prep.202000228

    6965 Dan Sun, Wei Li, Runzhi Wei, et al., Theoretical Evaluation of 2-aminofluorenic Double Schiff Base Corrosion Inhibitor Based on Quantum Chemistry, J. Chin. Soc. Corros. Protect., 41, 405 (2021) https://www.jcscp.org/article/2021/1005-4537/1005-4537-2021-41-3-405.shtml (Multiwfn was not properly cited!)

    6966 S. Christopher Jeyaseelan, A. Milton Franklin Benial, Quantum Chemical, Spectroscopic investigations, Molecular docking and Cytotoxic evaluation of 1-Methyl-indole-3-carboxaldehyde, Chem. Data Collect. (2021) https://www.sciencedirect.com/science/article/pii/S2405830021000525

    6967 Xiaoyang Liu, Kathryn E. O’Harra, Jason E. Bara, C. Heath Turner, Screening Ionic Liquids Based on Ionic Volume and Electrostatic Potential Analyses, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c10259

    6968 Shuai Mao, Shuaiqi Ning, Xuexin Zhang, et al., The enhanced photocatalytic activity of ultrasonic spray reduction of silver nanoclusters over lamellar graphite carbon nitride: Interface reaction, theoretical calculation and degradation pathway, Adv. Powder Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0921883121001564 (Multiwfn was not properly cited!)

    6969 Rabindranath Lo, Debashree Manna, Pavel Hobza, Cyclo[n]carbons Form Strong N → C Dative/Covalent Bonds with Piperidine, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c01161

    6970 Mei Zhang, Hongli Wu, Jinjin Yang, Genping Huang, A Computational Mechanistic Analysis of Iridium-Catalyzed C(sp3)–H Borylation Reveals a One-Stone–Two-Birds Strategy to Enhance Catalytic Activity, ACS Catal., 11, 4833 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c00389

    6971 Mojtaba Ghaffari, Hamid Reza Masoodi, Sotoodeh Bagheri , Theoretical insight into the hybridization effect of donor and acceptor atoms on the cooperativity of C–H···N hydrogen bonds, J. Mol. Model., 27, 119 (2021) https://link.springer.com/article/10.1007/s00894-021-04724-1

    6972 Vineet Kumar Singh, Anshu Shrivastava, Ashutosh Gupta, Complexation of Mono-anionic Bidentate Ligand Dithiocarbamate with σ-Aromatic M3+ Clusters: A DFT Study, J. Chem. Sci., 133, 33 (2021) https://link.springer.com/article/10.1007/s12039-021-01895-5

    6973 Xianglong He, Yanjing Gao, Jun Nie, Fang Sun, Methyl Benzoylformate Derivative Norrish Type I Photoinitiators for Deep-Layer Photocuring under Near-UV or Visible LED, Macromolecules (2021) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.0c02868

    6974 José L. Trenzado, Ylenia Rodríguez, Alberto Gutiérrez, et al., Experimental and Molecular Modeling Study on the Binary Mixtures of [EMIM][BF4] and [EMIM][TFSI] Ionic Liquids, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221007765

    6975 Sitong Chen, Wenquan Zhang, Yi Wang, Qinghua Zhang, [1,2,4]Triazolo[4,3-b]pyridazine as a building block towards low-sensitivity high-energy materials, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721012213

    6976 Mahmood Reza Dehghan, Sara Ahmadi, Zahrabatoul Mosapour Kotena, Adsorption behaviors of carbon monoxide (CO) over aromatic magnesium nanoclusters: a DFT study, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01770-6

    6977 Sara Heidarian, Fatemeh Azarakhshi, Maryam Anafcheh, Prediction of procarbazine adsorption on the hydroxyethyl cellulose: A density functional theory study, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21001092

    6978 Hongbin Zhan, Yi Wang, Zixian Li, et al., Investigating the Influence of Electronic Effects of Functional Groups on the Fluorescence Mechanism of Probes in Water Samples, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c00108

    6979 Xialei Lv, Xiaosong Cao, Han Wu, et al., Realize efficient organic afterglow from simple halogenated acridan derivatives, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721011852 (Multiwfn was not properly cited!)

    6980 Donatella Loru, Amanda L Steber, Pablo Pinacho, et al., How does the composition of a PAH influence its microsolvation? A rotational spectroscopy study of the phenanthrene-water and phenanthridine-water clusters, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00898f/

    6981 Can Leng, Sheng You, Yubing Si, et al., Unraveling the Mechanism of Near-Infrared Thermally Activated Delayed Fluorescence of TPA-Based Molecules: Effect of Hydrogen Bond Steric Hindrance, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c00739

    6982 Rubab Sikandar, Afifa Farhat, Rasheed Ahmad Khera, et al., Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/pii/S1093326321000875

    6983 M. Latha Beatrice, S. Mary Delphine, M. Amalanathan, et al., Molecular Structure, Spectroscopic, Fukui function, RDG, Anti-microbial and Molecular Docking analysis of higher concentration Star Anise content compound Methyl 4-methoxybenzoate-DFT Study, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021005147 (Multiwfn was not properly cited!)

    6984 S. Sarala, S.K. Geetha, S. Muthude, Fazilath Basha Asif, Vibrational Spectra and Wavefunction investigation for Antidepressant drug of Amoxapine based on Quantum Computational studies, Chem. Data Collect. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2405830021000537 (Multiwfn was not properly cited!)

    6985 Yanbo Li, Weiye Chen, Long Zhu, et al., Intramolecular CH3-Migration-Controlled Cation Reactions in the VUV Photochemistry of 2-Methyl-3-Buten-2-ol Investigated by Synchrotron Photoionization Mass Spectrometry and Theoretical Calculations, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00490e/

    6986 Ce Hao, Yuehui Li, Yantao Shi, et al., Insight into the existing form of glycolaldehyde in methanol solution: an experimental and theoretical investigation, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj00252j/

    6987 Chenggang Li, Yingqi Cui, Jiaxiu Li, et al., Probing the structural, electronic and spectral properties of a NbB20? cluster, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1910744

    6988 Sérgio E. Galembeck, Renato P. Orenha, Rafael M. Madeira, et al., Through-Bond and Through-Space Interactions in [2,2]Cyclophanes, J. Braz. Chem. Soc. (2021) http://static.sites.sbq.org.br/jbcs.sbq.org.br/pdf/2020-0494AR.pdf

    6989 Xianlu Cui, Qianqian Li, Lei Yao, et al., Mechanistic Study of the N-Quaternized Pyridoxal-Catalyzed Biomimetic Asymmetric Mannich Reaction: Insights into the Origins of Enantioselectivity and Diastereoselectivity, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c00381

    6990 Yongguang Luo, Lingling Wang, Doyoung Kim, et al., A Conjugated Plier-linked Nano-spacing Graphite Network for Sodium-ion Battery, Energ. Stor. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2405829721001501

    6991 Xiao-Cheng Xu, Xiao-Kun Zhao, Han-Shi Hu, Ligands Enhanced Ac≡Ac Triple Bond, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00014d/

    6992 D. Jayareshmi, H. Marshan Robert, D. Aruldhas, Elucidation of the structure, spectroscopic techniques and quantum chemical investigations on nonlinear optical material 2-hydroxy-5-methylbenzaldehyde, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021005597

    6993 Alan Leone de Araujo Oliveira, Luiz Guilherme Machado de Macedo, Yuri Alves de Oliveira Só, et al., Nature and role of the weak intermolecular bond in enantiomeric conformations of H2O2-Noble gas adducts: a chiral prototypical model, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d0nj06135b/

    6994 Youngho Jin, Dongwon Ka, Seongon Jang, et al., Fabrication of Graphene Based Durable Intelligent Personal Protective Clothing for Conventional and Non-Conventional Chemical Threats, Nanomater., 11, 940 (2021) https://www.mdpi.com/2079-4991/11/4/940 (Multiwfn was not properly cited!)

    6995 Xiaoqing Zhu, Wenbin Fan, Wei Ren, Yongle Li, Mechanisms of Molecular Ferroelectrics Made Simple, Arxiv (2021) https://arxiv.org/ftp/arxiv/papers/2104/2104.02917.pdf

    6996 Ashwini Dolle, Marimuthu Vijayasarathy, Shamasoddin Shekh, et al., The Redox-Active Conopeptide Derived from the Venom Duct Transcriptome of Conus lividus Assists in the Oxidative Folding of Conotoxin, Biochemistry (2021) https://pubs.acs.org/doi/abs/10.1021/acs.biochem.1c00090

    6997 Anna Grabarz, Mariusz Michalczyk, Wiktor Zierkiewicz, Steve Scheiner, Anion–Anion Interactions in Aerogen-Bonded Complexes. Influence of Solvent Environment, Molecules, 26, 2116 (2021) https://www.mdpi.com/1420-3049/26/8/2116

    6998 Kubas, How the Donor-Acceptor Spin States Affect the Electronic Couplings in Molecular Charge-Transfer Processes? J. Chem. Theory Comput. (2021) https://pubs.acs.org/doi/full/10.1021/acs.jctc.1c00126

    6999 Xiu-Jun Zheng, Raza Ullah Shah Bacha, Dong-Mei Su, Qing-Jiang Pan, Relativistic DFT Probe for Reaction Energies and Electronic/Bonding Properties of Polypyrrolic Hetero-Bimetallic Actinide Complexes: Effects of Uranyl endo-Oxo Functionalization, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00008

    7000 Ke-Feng Yan, Hao Chen, Zhao-Yang Chen, et al., Effect of H2O Molecules on the CO2 Replacement in CH4 Hydrate Behavior by Molecular Simulation, Energy Fuels (2021) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.1c00363

    7001 Qi-Fang He, Zhen-Long Wu, Xiao-Jun Huang, et al., Cajanusoids A–D, Unusual Atropisomeric Stilbene Dimers with PTP1B Inhibitory Activities from the Leaves of Cajanus cajan, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c00295

    7002 Zhiyi Wu, Simon Newstead, Philip C. Biggin, The KDEL trafficking receptor exploits pH to tune the strength of an unusual short hydrogen bond, Sci. Rep. (2020) https://www.nature.com/articles/s41598-020-73906-3

    7003 Yifan Feng, Haiyan Zhu, Qiyan Zhang, et al., Theoretical study on the two novel planar-type all-nitrogen N44? anions: Structures, stability, reaction rate and their stable mechanisms via protonation, Chem. Phys. Lett., 711, 138519 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0009261421002025

    7004 Sipei Zhao, Li Pei, Jing He, et al., Curing mechanism, thermal and ablative properties of hexa-(4-amino-phenoxy) cyclotriphosphazene/benzoxazine blends, Compos. Part B-Eng., 216, 108838 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1359836821002298

    7005 Shaokang Cai, Shurong Zhang, Guiqiao Wang, et al., Degradation of a fluorescent tracer-PTSA in circulating cooling water: Kinetics, pathways, and degradation efficiency of a polycyclic aromatic hydrocarbon derivative, J. Water Process Eng., 41, 102036 (2021)

    7006 S. Bouhara, D. Hammoutène, Comparative Study of Glyphosate Adsorption on Armchair CNT(5.5) and BNNT(5.5): A DFT Study, Phys. Chem. Res., 9, 373 (2021) http://www.physchemres.org/article_129058_f5cc27f1f7742040bd1a77eb8af9fcdb.pdf

    7007 Jipan Yu, Kang Liu, Qunyan Wu, et al., Facile Access to Uranium and Thorium Phosphaethynolate Complexes Supported by Tren: Experimental and Theoretical Study, Chin. J. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202100149

    7008 Koffi Sénam Etsè, Guillermo Zaragoza, Kodjo Djidjolé Etse, Easy preparation of novel 3,3-dimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide: Molecular structure, Hirshfeld surface, NCI analyses and molecular docking on AMPA receptors, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021005688

    7009 Yifei Shen, Xiaohui Shen, Mei Yang, et al., Achieving Desirable Initial Coulombic Efficiencies and Full Capacity Utilization of Li‐Ion Batteries by Chemical Prelithiation of Graphite Anode, Adv. Funct. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202101181

    7010 Marouane El Alouani, Saliha Alehyen, Hamza El Hadki, et al., Synergetic influence between adsorption and photodegradation of Rhodamine B using synthesized fly ash based inorganic polymer, Surf. Interf. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468023021002133

    7011 S. Sangeetha Margreat, S. Ramalingam, Helmi Mohammed Al-Maqtari, et al., Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one, Chem. Data Collect., 33, 100701 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2405830021000550

    7012 E. M. Khamitov, E. V. Kuz’mina, E. V. Karaseva, V. S. Kolosnitsyn, Evaluation of Electrochemical Stability of Substituted Sulfolanes Based on Bond Orders, Russ. J. Phys. Chem. A, 95, 730 (2021) https://link.springer.com/article/10.1134/S0036024421040129

    7013 Abhishek Mishra, Ravi Kumar, Prem Lama, Ramesh K.Metre, Octanuclear Organotin Copper Sulfide Cage [(RSnCu)4(μ3-S)8]?2CHCl3 (R?=?2-phenylazophenyl) Assembled using Intramolecular Coordination Approach: Synthesis, Structure and DFT-NBO-AIM Analysis, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021005913

    7014 Yanhong Zhang, Bin Zhu, Wei-Jie Ji, et al., Insight into the Formation of Cocrystals of Flavonoids and 4,4′-Vinylenedipyridine: Heteromolecular Hydrogen Bonds, Molar Ratio, and Structural Analysis, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01595

    7015 Sara Dindar, Ali Nemati Kharat, Barzin Safarkoopayeh, Alireza Abbasi, Ruthenium (II) β-diketimine as hydroamination catalyst, crystal structure and DFT computations, Transit. Metal Chem. (2021) https://link.springer.com/article/10.1007/s11243-021-00456-6

    7016 Wei Hu, Hongwei Yang, Jieyi Chen, et al., Nonmetallic Pentazole Salts Based on Furazan or 4-Nitropyrazole for Enhancing Density and Stability, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01574

    7017 Nathan Yee, Afshin Dadvand, Ehsan Hamzehpoor, et al., Hydrogen Bonding Versus π-Stacking in Charge-Transfer Co-crystals, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00309

    7018 Chao Wang, Hui Juan Koh, Zhaochao Xu, Xiaogang Liu, Theoretical studies on triplet formations in nitrobenzoxadiazole (NBD) derivatives: The impact of donor group and heteroatom substitution, Results in Chem., 3, 100116 (2021) https://www.sciencedirect.com/science/article/pii/S2211715621000217?via%3Dihub

    7019 Yu Zhang, Xiao-Qin Lu, Miao Yan, Si-Dian Li, Perfect Spherical Tetrahedral Metallo-Borospherene Ta4B18 as a Superatom Following the 18-Electron Rule, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c00828

    7020 Xu Lian, Zhirui Ma, Zhonghan Zhang, et al., Fluorination-Guided Li-Anchoring Behaviors on Phthalocyanines, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c00831

    7021 Shouxin Zhang, Chuan Zhou, Bo Yang, et al., Rhodamine phenol-based fluorescent probe for the visual detection of GB and its simulant DCP, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj00525a/

    7022 Sayan Maity, Pooja Sarngadharan, Vangelis Daskalakis, Ulrich Kleinekath?fer, Time-Dependent Atomistic Simulations of the CP29 Light-Harvesting Complex, Arxiv (2021) https://arxiv.org/pdf/2104.05034.pdf

    7023 Louise M. Ca?ada, Johanna K?lling, Zhili Wen, et al., Cyano-Isocyanide Iridium(III) Complexes with Pure Blue Phosphorescence, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00103

    7024 Chunming Yang, Jie Chen, Runwen Wang, et al., Density Prediction Models for Energetic Compounds Merely Using Molecular Topology, J. Chem. Inf. Model. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.0c01393 (Multiwfn was not properly cited!)

    7025 Chao Ding, Kun Fu, Minhui Wu, Photocatalytic performance and mechanism of AgI/Ag/ZnO composites as catalysts for the visible-light-driven degradation of naproxen, J. Photochem. Photobiol. A, 414, 113283 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021001556

    7026 Diego Cortes-Arriagada, Daniela E. Ortega, Phosphorene–Fullerene Nanostructures: A First-Principles Study, ChemRxiv (2021) https://chemrxiv.org/articles/preprint/Phosphorene_Fullerene_Nanostructures_A_First-Principles_Study/14410967/1

    7027 Xueli Jia, Yufang Liu, A theoretical investigation on ESIPT process of a red-emitting ratiometric fluorescent probe and its fluorescent detection mechanism for cyanide anion, J. Ind. Eng. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1226086X21002148

    7028 Samaneh Pasban, Heidar Raissi, Nanotechnology-based approaches for targeting and delivery of drugs via Hexakis (m-PE) macrocycles, Sci. Rep., 11, 8256 (2021) https://www.nature.com/articles/s41598-021-87011-6

    7029 Min Zhang, Xinghua Wang, Tingting Yang, et al., Theoretical Model for N-Heterocyclic Carbene Catalyzed Decarboxylation Reactions, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/qo/d1qo00413a

    7030 R. V. Rumyantsev, G. K. Fukin, E. V. Baranov, A. V. Cherkasov, E. A. Kozlova, Application of the Molecular Invariom Model for the Study of Interactions Involving Fluorine Atoms in the {YbII2
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    7031 Huiting Zhou, Fuxiang He, Yuanyuan Chong, et al., Bridged Azobenzene Enables Dynamic Control of Through-Space Charge Transfer for Photochemical Conversion, J. Phys. Chem. Lett., 12, 3868 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c00772

    7032 Yan Jin, Rizalina Tama Saragi, Marcos Juanes, et al., Interaction Topologies of the S···O Chalcogen Bond: The Conformational Equilibrium of the Cyclohexanol···SO2 Cluster, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp00997d

    7033 Yang Zheng, Sven Herbers, Qian Gou, et al., Chlorine “Equatorial Belt” Activation of CF3Cl by CO2: The C···Cl Tetrel Bond Dominance in CF3Cl–CO2, J. Phys. Chem. Lett., 12, 3907 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c00837

    7034 Xinxin Pi, Zhibin Qu, Fei Sun, et al., Catalytic activation preparation of nitrogen-doped hierarchical porous bio-char for efficient adsorption of dichloromethane and toluene, J. Anal. Appl. Pyrol., 156, 105150 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0165237021001364 (Multiwfn was not properly cited!)

    7035 A. G. Tskhovrebov, A. S. Novikov, V. N. Khrustalev, IDENTIFICATION OF SUPRAMOLECULAR DIMERS IN THE CRYSTAL STRUCTURE OF (Z)-1-(((5-FLUOROPYRIDIN-2-YL)AMINO)METHYLENE)NAPHTHALEN-2(1H)-ONE via C(sp2)–H?F HYDROGEN BONDING: A COMBINED EXPERIMENTAL AND THEORETICAL STUDY, J. Struct. Chem., 62, 460 (2021) https://link.springer.com/article/10.1134/S0022476621030136

    7036 Lili Han, Mengmeng Huang, Yabo Li, et al., An Electrolyte- and Catalyst-Free Electrooxidative Sulfonylation of Imidazo[1,2-a]pyridines, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/qo/d1qo00038a

    7037 Ying Lin, Jiefang Sun, Mei Tang, et al., Synergistic Recognition-Triggered Charge Transfer Enables Rapid Visual Colorimetric Detection of Fentanyl, Anal. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.1c00723

    7038 M. A. Salaev, Computational insights into promoting effects of alkali metals, Re, and Cl for silver catalysts of ethylene epoxidation, Mol. Catal., 507, 111574 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121001917

    7039 Maidina Aireti, Yi Jiang, Haibin Cao, et al., The cage‐like structure enhanced magnetic moment in ScKn (n = 2–12) clusters: A first‐principles jointed particle swarm optimization investigation, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26654

    7040 VINEET KUMAR SINGH, ANSHU SHRIVASTAVA, ASHUTOSH GUPTA, Complexation of Mono-anionic Bidentate Ligand Dithiocarbamate with sigma-Aromatic M3+Clusters: A DFT Study, J. Chem. Sci., 133, 33 (2021) https://www.ias.ac.in/article/fulltext/jcsc/133/0033

    7041 Hao Chen, Le Liu, Min Zhao, et al., Interfacial Carrier-Transfer Channel Optimization Based on Hydrogen Bonds for High-Performance Organic Solar Cells, ACS Appl. Energy Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaem.1c00256

    7042 Hao Li, Cong Wang, Meihua Shou, et al., Introducing a Surface-Enhanced-Raman-Scattering Enhancer for Experimental Estimation of the Debye Screening Length in Organic Field-Effect Transistors, ACS Appl. Electron. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaelm.1c00148

    7043 Atazaz Ahsin, Khurshid Ayub, Oxacarbon superalkali C3X3Y3 (X = O, S and Y = Li, Na, K ) clusters as excess electron compounds for remarkable static and dynamic NLO response, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321000917

    7044 Cheng Zhang, Xihao Pan, Siyao Cheng, et al., Tetraphenylethylene-Vitamin E Conjugates as Sensitive Aggregation-Induced Emission Probes for Selective Detection of Explosive FOX-7, Anal. Chim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0003267021003512

    7045 Wangjun Guo, Hongli Liu, Jianqun Liu, et al., The influence of fluorinated position on the performance of isoindigo-based polymer solar cells, Synthetic. Met., 277, 116768 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0379677921000734

    7046 Farhad Fereydooni Naghani, Saeedreza Emamian, Karim Zare, Exploring influence of fluorine substitution on the strength and nature of halogen bond between iodobenzene and hydrogen cyanide, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4213

    7047 Mei Ni, Xiuning Liang, Hua Fang, A time‐dependent density function theory study on the substituent effect on excited‐state intramolecular proton transfer of 4′‐methoxy‐3‐hydroxyl flavone, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4216

    7048 Akbar Hassanpour, Parvaneh Delir Kheirollahi Nezhad, Akram Hosseinian, et al., Characterization of IR spectroscopy, APT charge, ESP maps, and AIM analysis of C20 and its C20‐nAln heterofullerene analogous (n = 1–5) using DFT, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4198

    7049 Jiuxing Wang, Congcong Zhao, Long Zhou, et al., An Effective Strategy to Design a Large Bandgap Conjugated Polymer by Tuning the Molecular Backbone Curvature, Macromol. Rapid Commun. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/marc.202000757

    7050 Vinnarasi Saravanan, Akilan Rajamani, Shankar Ramasamy, et al., Epigenetically modified nucleobases (5hmc, 5fc, and 5caC) interaction with boron and nitrogen doped porous graphene (B/N-pGr) as promising materials for biosensing application: A density functional theory calculations, Environ. Res., 197, 111133 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0013935121004278

    7051 Jiayong Dai, Jiaxin Chen, Jibin Song, et al., Photodynamic therapy: When van der Waals heterojunction meets tumor, Chem. Eng. J., 421, 129773 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721013589

    7052 Tyler James Pearson, Utilizing Spin-Orbit Coupling to Manipulate the Properties of Inorganic Compounds, PhD dissertation of Northwestern University (2021) https://search-proquest-com.d12243.top/docview/2511286529/fulltextPDF/64499825FE9446B8PQ/1?accountid=14496

    7053 Zhi-You Wei, Li-Jiang Yang, Shi-Yan Gong, et al., Comparison of the Microsolvation of CaX2 (X = F, Cl, Br, I) in Water: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c00573

    7054 Yu Zhang, Min Xie, Fufei Sun, et al., Proton Transfer in Nitromethane–Ammonia Clusters under VUV Single-Photon Ionization Explored by Infrared Spectroscopy and Theoretical Calculations, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c00255

    7055 Jiasheng Zhou, Haipeng Li, Ziqiang Yang, et al., Second hyperpolarizability of hexagonal graphene quantum dots: Effects of size and structural defects, Carbon Trends (2021) https://www.sciencedirect.com/science/article/pii/S2667056921000316

    7056 Xiaoyu Ji, Hongfei Gao, Shuai Zhang, et al., Fine-diameter Si–B–C–N ceramic fibers enabled by polyborosilazanes with N–methyl pendant group, J. Eur. Ceram. Soc. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0955221921002880

    7057 Yuhao Zhang, Mengqi Liu, Mengmeng Liu, et al., Fundamental research on the influence of mercaptan and thioether structure on the solvent extraction of fluid catalytic cracking naphtha, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621004597 (Multiwfn was not properly cited!)

    7058 Kunlu Liu, Min Wang, Yubo Zhou, et al., Exploration of the cofactor specificity of wild-type phosphite dehydrogenase and its mutant using molecular dynamics simulations, RSC Adv., 11, 14527 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra00221j

    7059 Claire E. Dickerson, Han Guo, Guo-Zhu Zhu, et al., Optical Cycling Functionalization of Arenes, J. Phys. Chem. Lett., 12, 3989 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c00733

    7060 Benben Huang, Mengzhou Yang, Xin Lei, et al., A comparative study on the reactivity of cationic niobium clusters with nitrogen and oxygen, Chin. Chem. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1001841721002618

    7061 Jing Deng, Cheng Ye, Anhong Cai, et al., S-doping α-Fe2O3 induced efficient electron-hole separation for enhanced persulfate activation toward carbamazepine oxidation: Experimental and DFT study, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721014479 (Multiwfn was not properly cited!)

    7062 Chengmin Gui, Ruisong Zhu, Guoxuan Li, et al., Natural Gas Dehydration with Ionic-Liquid-Based Mixed Solvents, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c01240

    7063 Olabisi Suleiman, Dipak Panthi, Olajumoke Adeyiga, Samuel O. Odoh, Methane C–H Activation by [Cu2O]2+ and [Cu3O3]2+ in Copper-Exchanged Zeolites: Computational Analysis of Redox Chemistry and X-ray Absorption Spectroscopy, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03693

    7064 Yu.V.Serenko, N.V.Yudin, R.T.Gritcenko, et al., Competitive processes of Tributyl phosphate degradation IN HNO3-SATURATED solution in isopar-m during radiolysis and aging, Rad. Phys. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0969806X21001456

    7065 Hao-jie Li, Jian-chao Liu, Li Yang, et al., Theoretical predict structure and property of the novel CL-20/2,4-DNI cocrystal by systematic search approach, Def. Technol. (2021) https://www.sciencedirect.com/science/article/pii/S2214914721000611

    7066 Gernot Frenking, Israel Fernández, Nicole Holzmann, et al., Metal–CO Bonding in Mononuclear Transition Metal Carbonyl Complexes, JACS Au (2021) https://pubs.acs.org/doi/full/10.1021/jacsau.1c00106

    7067 Kai Chen, Qian Wang, Yaojia Fu, et al., Weak interaction-alleviated toxicity of aromatic compounds in EPS matrices: quantifying the noncovalent bonding-to-EPS ecoservice chain, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421007883

    7068 Wufeng Jiang, Fan Wu, Ge Gao, et al., Absorption performance and reaction mechanism study on a novel anhydrous phase change absorbent for CO2 capture, Chem. Eng. J., 420, 129897 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721014819

    7069 Aleksei A. Titov, Alexander F.Smol'yakov, Oleg A.Filippov, Heterobimetallic Silver(I) and Copper(I) pyrazolates supported with 1,1′-bis(diphenylphosphino)ferrocene, J. Organomet. Chem., 942, 121813 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022328X21001340

    7070 Yu Shi, Hongli Wu, Genping Huang, Rhodium(I)/Bisoxazolinephosphine-Catalyzed Regio- and Enantioselective Amination of Allylic Carbonates: A Computational Study, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/qo/d1qo00370d

    7071 Toshiro Takao, Hidenori Suzuki, Ryuichi Shimogawa, Syntheses and Properties of Triruthenium Polyhydrido Complexes Composed of 1,2,4-tri-tert-butylcyclopentadienyl and p-Cymene Ruthenium Units, Organometallics (2021) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.1c00094

    7072 Mengyu Hu, Andrei A. Sukhanov, Xue Zhang, et al., Spiro Rhodamine-Perylene Compact Electron Donor–Acceptor Dyads: Conformation Restriction, Charge Separation, and Spin–Orbit Charge Transfer Intersystem Crossing, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c02071

    7073 Hongling Zhang, Mingzhu Xia, Fengyun Wang, et al., Adsorption properties and mechanism of montmorillonite modified by two Gemini surfactants with different chain lengths for three benzotriazole emerging contaminants: Experimental and theoretical study, Appl. Clay Sci., 207, 106086 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169131721001101

    7074 Yuchen Zhang, Xue Zhang, Shengming Ma, Stretchable chiral pockets for palladium-catalyzed highly chemo- and enantioselective allenylation, Nat. Commun., 12, 2416 (2021) https://www.nature.com/articles/s41467-021-22498-1

    7075 Sudhir M.Hiremath, Vibrational, electronic and reactivity insight on (5-chloro-benzofuran-3-yl)-acetic acid hydrazide: A Spectroscopic and DFT approach., J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021006128

    7076 Qiang Zhao, σ-Hole and σ-lump interactions between gold clusters Aun (n?=?2–8) and benzene, J. Mol. Model. (2021) https://link.springer.com/article/10.1007/s00894-021-04756-7

    7077 Euijae Lee, Yeongyu Hwang, Yeong Bum Kim, et al., Enantioselective Access to Spirolactams via Nitrenoid Transfer Enabled by Enhanced Noncovalent Interactions, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c02550

    7078 Amr Mohamed, Asmaa M. Fahim, Samah Abd Elhamead Ibrahim, Medhat A. Ibrahim, Studies on hydrogen bonding of adrenaline/acetone and adrenaline/methanol complexes: computational and experimental approach, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01773-3

    7079 Nishant Tayade, Sagar M. Mane, Manish P. Tirpude, Jae Cheol Shin, Perspective of Zn3O3 ring cluster via density functional theory, Mater. Today Commun., 27, 102343 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352492821003354

    7080 Wenyu Zhang, Shuguang Xu, Yuan Xiao, et al., The insights into the catalytic performance of rare earth metal ions on lactic acid formation from biomass via microwave heating, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721015990

    7081 Mengshi Wang, Yuanheng Wang, Renjian Hu, et al., Intrinsic hydroquinone-functionalized aggregation-induced emission core shows redox and pH sensitivity, Commun. Chem., 4, 55 (2021) https://www.nature.com/articles/s42004-021-00492-4

    7082 Renato Pereira Orenha, Vanessa Borges da Silva, Giovanni Finoto Caramori, et al., Design of Anion–π Interactions and Hydrogen Bonds to Recognition of the Chloride, Bromide and Nitrate Anions, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00113b/

    7083 Tahereh Nematiaram, Daniele Padula, Alessandro Troisi, Bright Frenkel Excitons in Molecular Crystals: A Survey, Chem. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.1c00645

    7084 Na Liu, Jiaxing Liu, Qingzhong Li, Steve Scheiner, Noncovalent bond between tetrel π-hole and hydride, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp01245b/

    7085 Xuebing Tao, Rong Yang, Yang Xiao, et al., Complexation and Enantioselectivity of Novel Bridge-like Uranyl- 2-((1Z,9Z)-9-(2-Hydroxyphenyl)-3,5,6,8-tetrahydrobenzo[h][1,4,7,10] dioxadiazacyclododecin-2-yl)-5-methoxyphenol with Chiral Organophosphorus Pesticide Enantiomers of R/S-Malathions, Environ. Technol. (2021) https://www.tandfonline.com/doi/abs/10.1080/09593330.2021.1921055 (Multiwfn was not properly cited!)

    7086 Maksim Kulichenko, Andrey N. Utenyshev, Konstantin V. Bozhenko, Designing Molecular Electrides from Defective Unit Cells of Cubic Alkaline Earth Oxides, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c02710

    7087 Prasenjit Das, Pratim Kumar Chattaraj, Electride characteristics of M2(η5-E5)2 (M = Be, Mg; E = Sb5-), Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01783-1

    7088 Alexander B. Rozhenko, Andrey A. Kyrylchuk, Yuliia O. Lapinska, et al., Z,E-Isomerism in a Series of Substituted Iminophosphonates: Quantum Chemical Research, Organics (2021) https://www.mdpi.com/2673-401X/2/2/8

    7089 K. H. Girish, P. V. Sainnath, Pavankumar B. Rasoor, Structure–property study of pristine and dehydrofluorinated poly(vinylidene fluoride) using density functional theory, Monatshefte für Chemie - Chemical Monthly (2021) https://link.springer.com/article/10.1007/s00706-021-02766-y

    7090 Bin Wang, Dongbo Zhao, Tian Lu, et al.,Quantifications and Applications of Relative Fisher Information in Density Functional Theory, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c02099

    7091 Samira Peymani, Mohammad Izadyar, Foroogh Arkan, et al., The effect of the central metal ion on photovoltaic properties of bacteriochlorin derivatives, Mater. Today Commun., 27, 102367 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352492821003597

    7092 Filip Paw?owski, Joseph Vincent Ortiz, Ionization Energies and Dyson Orbitals of the Iso-electronic SO2, O3, and S3 Molecules from Electron Propagator Calculations, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c01759

    7093 Chenli Wei, Sifan Wang, Jingwen Deng, Study on the synthesis and theoretical calculation of a chlorine‐substituted thiosemicarbazone derivative, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4211 (Multiwfn was not properly cited!)

    7094 Masoome Sheikhi, Fatemeh Azarakhshi, Elnaz Sarabadani Tafreshi, Theoretical Study of the Resveratrol Adsorption on B12N12 and Mg‐Decoration B12N12 Fullerenes, Bull. Korean Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/bkcs.12277

    7095 Xun Han, Min Liu, Hui Huang, Bisheng Tan, Electrostatic Balance Parameter Mediated Energy Functions‐Toward the Stability and Performance of Explosives, Propell. Explos. Pyrot. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/prep.202100027

    7096 Lijun Geng, Baoqi Yin, Hanyu Zhang, et al., Spin accommodation and reactivity of nickel clusters with oxygen: Aromatic and magnetic metalloxocube Ni13O8±, Nano Res. (2021) https://link.springer.com/article/10.1007/s12274-021-3435-7

    7097 Yiwei Zhang, Maggie Ng, Michael Ho-Yeung Chan, et al., Synthesis and characterization of photochromic triethylene glycol-containing spiropyrans and their assembly in solution, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo00316j/

    7098 Lin Yang, Bingbing Zhang, Zhuo Li, et al., Novel axial substituted subphthalocyanine sensitized titanium dioxide H12SubPcB‐OPh2OH/TiO2 photocatalyst: Synthesis, density functional theory calculation, and photocatalytic properties, Appl. Organomet. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6270

    7099 Yanrong Jiang, Qinqin Yuan, Wenjin Cao, et al., Gaseous Cyclodextrin-closo-Dodecaborate Complexes ΧCD·[B12X12]2- (Χ = α, β, γ; X = F, Cl, Br, I): Electronic Structures and Intramolecular Interactions, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01131f

    7100 Ling Liu, Fangqun Yu, Kaipeng Tu, et al., Influence of atmospheric conditions on the role of trifluoroacetic acid in atmospheric sulfuric acid–dimethylamine nucleation, Atmos. Chem. Phys., 21, 6221 (2021) https://acp.copernicus.org/articles/21/6221/2021/

    7101 Mazhar Abbas, Usman Ali, Muhammad Faizan, Muhammad Bilal Ahmed Siddique, Spirofluorene based small molecules as an alternative to traditional non-fullerene acceptors for organic solar cells, Opt. Quantum Elect., 53, 246 (2021) https://link.springer.com/article/10.1007/s11082-020-02672-3

    7102 Xiao Luo, Wei Shi, Yunfan Yang, et al., Systematic theoretical investigation of two novel molecules BtyC-1 and BtyC-2 based on ESIPT mechanism, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521003863 (Multiwfn was not properly cited!)

    7103 Xiuning Liang, Hua Fang, Theoretical insights into the directionality of ESIPT behavior of BTHMB molecule with two proton acceptors in solution, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0009261421003535

    7104 Guojing Pei, Wan Xu, Juan Li, Iron- and zinc-mediated reductive coupling of styrenes and alkyl bromides: mechanistic investigation using DFT calculations, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo00386k/

    7105 Wei Zhang, Wenqi Xu, Guoxian Zhang, et al., Direct Tracking Excited-State Intramolecular Charge Redistribution of Acceptor–Donor–Acceptor Molecule by Means of Femtosecond Stimulated Raman Spectroscopy, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c01742

    7106 Huizhen Ge, Longfei Mao, Jie Zhao, et al., Discovery of novel IDO1 inhibitors via structure-based virtual screening and biological assays, J. Comput. Aid. Mol. Des. (2021) https://link.springer.com/article/10.1007/s10822-021-00386-6

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    7108 Yan Wang, Yaqi Chen, He Bian, et al., Highly selective and sensitive chiral recognition to deoxynucleosides by calixarene oligomers modified silver nanoparticles, Sens. Actuat. B, 341, 130044 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0925400521006134

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    7450 Wenjie Fu, Guang-Jie Xia, Yixiang Zhang, et al., Using General Computational Chemistry Strategy to Unravel the Reactivity of Emerging Pollutants: an Example of Sulfonamide Chlorination, Water Res. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0043135421005893

    7451 Tao Zhang, Jianchao Xi, Shuilai Qiu, et al., Facilely Produced Highly Adhered, Low Thermal Conductivity and Non-combustible Coatings for Fire Safety, J. Coll. Interf. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0021979721010067

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    7453 Charles Immanuel David, Gunasekaran Prabakaran, Kaveri Sundaram, et al., Rhodanine-based fluorometric sequential monitoring of silver (I) and iodide ions: Experiment, DFT calculation and multifarious applications, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S030438942101414X

    7454 Mohammad Khavani, Mohammad Izadyar, Sajad Samadian, QM/MD Study on the Ability of Phosphorene for Selective Detection of Amino acids, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221015890

    7455 Yue Zhang, Gui-Yuan Wu, Hui Liu, et al., Donor-acceptor based two-dimensional covalent organic frameworks for near-infrared photothermal conversion, Mater. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/qm/d1qm00462j

    7456 Xu Zhao, Xinke Zhang, Xiaoming He, et al., Acetylation of Malvidin-3-O-glucoside Impedes Intermolecular Copigmentation: Experimental and Theoretical Investigations, J. Agric. Food Chem. (2021) https://pubs.acs.org/doi/10.1021/acs.jafc.1c02378

    7457 Mohammed Arab Ait Tayeb, Noureddine Tchouar, Fran?ois Alexandre, Abdenacer Idrissi, Effect of the mixture composition of C4mimBF4/acetonitrile on the charge transfer in Coumarin 153: DFT and TD-DFT analysis, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221015543

    7458 Zhi-Ping Yan, Ting-Ting Liu, Ruixia Wu, et al., Chiral Thermally Activated Delayed Fluorescence Materials Based on R/S-N2,N2′-Diphenyl-[1,1′-binaphthalene]-2,2′-diamine Donor with Narrow Emission Spectra for Highly Efficient Circularly Polarized Electroluminescence, Adv. Funct. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202103875

    7459 MOHSEN DOUST MOHAMMADI, HEWA Y ABDULLAH, GEORGE BISKOS, SOMNATH BHOWMICK, Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study, Bull. Mater. Sci., 44, 198 (2021) https://link.springer.com/article/10.1007%2Fs12034-021-02472-9

    7460 Qilei Liu, Yinke Jiang, Lei Zhang, Jian Du, A computational toolbox for molecular property prediction based on quantum mechanics and quantitative structure-property relationship, Front. Chem. Sci. Eng. (2021) https://link.springer.com/article/10.1007/s11705-021-2060-z

    7461 Qiangwen Fan, Longwei Zhu, Xuhuai Li, et al., Visible-Light Photocatalytic Selective Oxidation of Amine and Sulfide with CsPbBr3 as Photocatalyst, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj02595c

    7462 Hong Fang, Deepika Deepika, Puru Jena, Binding of noble gas atoms by superhalogens, J. Chem. Phys., 155, 014304 (2021) https://aip.scitation.org/doi/full/10.1063/5.0054621

    7463 Elaheh Hosseinzadeh, Akbar Heydari, An in-depth DFT insight into the mechanism of NHC-catalyzed generation of p-quinodimethanes: Investigation the role of NHC and different substituents on ε-functionalization, Comput. Theor. Chem., 1203, 113350 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21002085

    7464 Xinyu Lu, Kai-hang Ye, Siqi Zhang, et al., Amorphous type FeOOH modified defective BiVO4 photoanodes for photoelectrochemical water oxidation, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721026097

    7465 Saravanan Kandasamy, Chitra Loganathan, Penislusshiyan Sakayanathan, et al., In silico, theoretical biointerface analysis and in vitro kinetic analysis of amine compounds interaction with acetylcholinesterase and butyrylcholinesterase, Int. J. Biol. Macromol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0141813021014045

    7466 Xinmiao Liu, Li Sheng, Catalytic Decomposition of N2O on Iron-embedded C2N Monolayer: A DFT Study, Mater. Today Commun. (2021) https://www.sciencedirect.com/science/article/abs/pii/S235249282100578X

    7467 Rahana Ameen, P.M. Fasila, A.R. Biju, Theoretical studies of azete based high energy density materials with trinitromethane functional group, Comput. Theor. Chem., 1203, 113346 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21002048

    7468 Luis R. Domingo, Mar Ríos-Gutiérrez, María José Aurell, Unveiling the Regioselectivity in Electrophilic Aromatic Substitution Reactions of Deactivated Benzenes through Molecular Electron Density Theory, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj02435c

    7469 Jianhua Sha, Lulu Li, Zexiu An, et al., Diametrically opposite effect of Cu2+ on sulfamerazine and ciprofloxacin adsorption-photodegradation in g-C3N4/visible light system: behavior and mechanism study, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721026474

    7470 Y. Mezari, L. Nouar, F. Madi, et al., Theoretical investigation of inclusion complex of 2-methyl mercapto phenothiazine with hydroxy propyl β-cyclodextrin by DFT approaches, Bulg. Chem. Commun., 53, 196 (2021) http://www.bcc.bas.bg/BCC_Volumes/Volume_53_Number_2_2021/bcc-53-2-2021.pdf

    7471 Rebecca Rowe, Kevin R. J. Lovelock, Patricia A. Hunt, Bi(III) halometallate ionic liquids: Interactions and speciation, J. Chem. Phys., 155, 014501 (2021) https://doi.org/10.1063/5.0052297

    7472 Linyang Dan, Kai Zhang, Zhengyong Huang, et al., Molecular-level evaluation of ionic transport under external electric fields in biological dielectric liquids, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S016773222101607X

    7473 Emmanuel Aubert, EmmanuelWenger, Paola Peluso. Victor Mamane, Convenient Access to Functionalized Non-Symmetrical Atropisomeric 4,4′-Bipyridines, Compounds, 1, 58, (2021) https://www.mdpi.com/2673-6918/1/2/6

    7474 Ruize Sun, Biao Fu, Guangqian Luo, et al., Theoretical research on mercury-laden halogenated activated carbon adsorbent bonding nature, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721026589

    7475 Mohammed A. Jabed, Julia Zhao, Dmitri Kilin, Tao Yu, Understanding of Light Absorption Properties of the N-Doped Graphene Oxide Quantum Dot with TD-DFT, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c03012

    7476 Yuan Feng, Jizhen Zhu, Sixu Wang, et al., Theoretical and Experimental Study of 3-Pentanol Autoignition: Ab Initio Calculation, Shock Tube Experiments, and Kinetic Modeling, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c02713

    7477 S.Soumya, I. HubertJoe, A combined experimental and quantum chemical study on molecular structure, spectroscopic properties and biological activity of anti-inflammatory Glucocorticosteroid drug, Dexamethasone, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021011315

    7478 Bahram Ghanbari, Morteza Zarepour-jevinani, Amir Hossein Mohammadzadeh, Robust fluorogenic non-porphyrin interaction of Zn(II) and Hg(II) naphthadiaza-crown macrocyclic complexes with C60: Spectroscopic and dispersion-corrected DFT study, J. Photochem. Photobiol. A, 418, 113414 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021002859

    7479 Xue Yang, Haiqian Zhao, Zhibin Qu, et al., The effect of oxygen-containing functional groups on formaldehyde adsorption in solution on carbon surface: A density functional theory study, J. Environ. Chem. Eng., 9, 105987 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2213343721009647

    7480 Saparya Chattaraj, Arunasis Bhattacharyya, Biswajit Sadhu, Role of ‘O’ Substitution in Expanded Porphyrins on Uranyl Complexation: Orbital and density based analyses, ChemRxiv (2021) https://doi.org/10.33774/chemrxiv-2021-w0md1

    7481 Guoqing Ren, Jikai Sun, Shengliang Zhai, et al, Ambient Conversion of Carbon Dioxide into Liquid Fuel by aHeterogeneous Synergetic Dual Single-Atom Catalyst, ChemRxiv (2021) https://doi.org/10.33774/chemrxiv-2021-t1zn7

    7482 Ryo Nagata, Exciton harvesting and multiplication in near-infrared organic light-emitting diodes, PhD dissertation of Kyushu Universit (2020) https://catalog.lib.kyushu-u.ac.jp/opac_download_md/4475079/eng3053.pdf

    7483 Lan-Qin Chai, Xiao-Fang Zhang, Li-Jian Tang, Crystallographic, spectroscopic, TD/DFT calculations and Hirshfeld surface analysis of cadmium(II) coordination polymer containing pyridine ring, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021011601

    7484 Ling Zhu, Lin Zhang, Zuoyin Yang, et al., Theoretical Study on the Hydroboration of α,β-Unsaturated Carbonyl Compounds Catalyzed by Metal-Free Complex and Subsequent C?C Coupling with Acetonitrile, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj02218k/

    7485 Seyed Mojtaba Mashmoul Moghadam, samie salehi, Mojtaba Tarin, et al., Synthesis, characterization, theoretical studies and cellular cytotoxicity effects of nickel (II) complexes with 3-hydroxyflavene, deferiprone, and maltol chelating ligands, J. Appl. Chem., 16, 139 (2021) https://chemistry.semnan.ac.ir/article_5260.html

    7486 Jianghua Wu, Songwen Xiao, Tianzu Yang, et al., Selective Recognition Mechanism of Lanthanum(Ⅲ) by 1,7-diaza 15 Crown 5 Ether, Mining and Metallurgical Engineering, 41, 79 (2021) http://www.kygc.net/CN/abstract/abstract5215.shtml

    7487 Levie Mweene, Govinda Prasad Khanal, Claude Nambaje, Experimental study on the separation of quartz from pyrite using alginate as a selective depressant substantiated by theoretical analysis on intermolecular bonding, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621009618

    7488 Rui Zhang, Ying Xia, Guangbin Dong, Intermolecular [5+2] Annulation between 1-Indanones and Internal Alkynes by Rh-catalyzed C?C Activation, Angew. Chem. Int. Ed. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202106007

    7489 Rimsha Mehmood, Vyshnavi Vennelakanti, Heather J. Kulik, Revealing Substrate Positioning Dynamics in Non-heme Fe(II)/αKG-dependent Halogenases Through Spectroscopically Guided Simulation, ChemRxiv (2021) https://doi.org/10.33774/chemrxiv-2021-m7dh3

    7490 Jiake Fan, Baoyun Ye, Chongwei An, Jingyu Wang, Theoretical calculation on the interaction mechanism between 2,6‐diamino‐3,5‐dinitropyrazine‐1‐oxide and ammonium perchlorate, J. Energ. Mater. (2021) https://www.tandfonline.com/doi/abs/10.1080/07370652.2021.1948150

    7491 Sumayya Pottachola, Arifa Kaniyantavida, Muraleedharan Karuvanthodiyil, DFT Study of Structure and Radical Scavenging Activity of Natural Pigment Delphinidin and Derivatives, in Density Functional Theory - Recent Advances, New Perspectives and Applications (2021) https://www.intechopen.com/online-first/dft-study-of-structure-and-radical-scavenging-activity-of-natural-pigment-delphinidin-and-derivative

    7492 Neha Agarwal, Indresh Kumar, Nazia Siddiqui, Saleem Javed, Experimental spectroscopic and Quantum computational analysis of pyridine-2,6-dicarboxalic acid with Molecular docking studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021011789

    7493 Xiao-Bo Li, Qun-Yan Wu, Cong-Zhi Wang, et al., Theoretical Insights into the Reduction Mechanism of Np(VI) with Phenylhydrazine, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c04198

    7494 Ferdinand L. Kiss, Brian P. Corbet, Nadja A. Simeth, Predicting the substituent effects in the optical and electrochemical properties of N,N′?substituted isoindigos, Photochem. Photobiol. Sci. (2021) https://link.springer.com/article/10.1007%2Fs43630-021-00071-5

    7495 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Somnath Bhowmick, George Biskos, A comprehensive investigation of the intermolecular interactions between CH2N2 and X12Y12 (X = B, Al, Ga; Y = N, P, As) nanocages, Can. J. Chem. (2021) https://cdnsciencepub.com/doi/abs/10.1139/cjc-2020-0473

    7496 Muraledharan Shyama, Senthilkumar Lakshmipathi, Adsorption properties of amino acid-based ionic liquids (AAILs) on edge fluorinated graphene surface – a DFT study, Mol. Simulat. (2021) https://www.tandfonline.com/doi/abs/10.1080/08927022.2021.1948544

    7497 Mohammad Ghashghaee, Hassan Arabi, Mehdi Ghambarian, Molecular-level insights into adsorption of a novel silyl ester donor on essential MgCl2 facets of supported Ziegler–Natta catalysts, J. Phys. Chem. Solids (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022369721003152

    7498 Xin Lei, Hanyu Zhang, Yuhan Jia, Zhixun Luo, Gas-Phase Synthesis of Superatomic Nb11O15–, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp02128a

    7499 Alvina Rasool, Saba Zahid, Rao Aqil Shehzad, et al., Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21002176

    7500 Zhengrun Chen, Yasen Dai, Shuxiu Chi, et al., Analysis and intensification of energy saving process for separation of azeotrope by ionic liquid extractive distillation based on molecular dynamics simulation, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621009643

    7501 Yakubu S. Seidu, H. A. Roy, M. T. Rodgers, Influence of 5-Methylation and the 2′- and 3′-Hydroxy Substituents on the Base Pairing Energies of Protonated Cytidine Nucleoside Analogue Base Pairs: Implications for the Stabilities of i-Motif Structures, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c04303

    7502 Maria G. Khrenova, Bella L. Grigorenko, Alexander V. Nemukhin, Molecular Modeling Reveals the Mechanism of Ran-RanGAP-Catalyzed Guanosine Triphosphate Hydrolysis without an Arginine Finger, ACS Catal., 11, 8985 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c00582

    7503 Yang Liu, Cong-Zhi Wang, Qun-Yan Wu, et al., Theoretical Insights into Transplutonium Element Separation with Electronically Modulated Phenanthroline-Derived Bis-Triazine Ligands, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00668

    7504 Cheng Zhang, Xihao Pan, Hanyu Deng, et al., Tetraphenylethylene-cholesterol conjugates as sensitive aggregation-induced emission probe for selective detection of explosive FOX-7, J. Lumin., 238, 118318 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231321004348

    7505 Hongquan Fu, Kuntao Huang, Guangxing Yang, et al., Understanding the Catalytic Sites in Porous Hexagonal Boron Nitride for the Epoxidation of Styrene, ACS Catal., 11, 8872 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c02171

    7506 Zixian Li, Zhe Tang, Wenzhi Li, et al., Substituents effect on the methanol-assisted excited-state intermolecular proton transfer of 7-Aminoquinoline: A theoretical study, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221016445

    7507 Bojidarka Ivanova, Michael Spiteller, ON THE CRYSTALLOGRAPHIC POLYMORPHISM OF PHARMACEUTICS – A QUANTUM CHEMICAL AND CHEMOMETRIC TREATMENT (2021) https://zenodo.org/record/4927166#.YOqN97ETDeQ

    7508 Mengdi Guo, Ben Huang, Qiuhao Yi, Zhixun Luo, Gas-Phase Synthesis and Deposition of Metal-bipyridine Complex [M-bpy1-2]+ (M=Ag, Cu) with Conformation Transition, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp02399c

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    7510 Jin-Ting Ye, Yongqing Qiu, The Inspiration and Challenge for Through-Space Charge Transfer Architecture: From Thermally Activated Delayed Fluorescence to Nonlinear Optical Properties, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp02565a

    7511 Jiarong Liu, Danli Liang, Ling Liu, et al., Catalytic sulfate formation mechanism influenced by important constituents of cloud water via the reaction of SO2 oxidized by hypobromic acid in the marine areas, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01981c

    7512 Zherui Chen, Yanghui Li, Cong Chen, et al., Aggregation Behavior of Asphalt on the Natural Gas Hydrate Surface with Different Surfactant Coverages, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c01747

    7513 Divine Mbom Yufanyi, Hubert Jean Nono, Amah Colette Benedicta Yuoh, et al., Crystal Packing Studies, Thermal Properties and Hirshfeld Surface Analysis in the Zn(II) Complex of 3-Aminopyridine with Thiocyanate as Co-Ligand, Open J. Inorg. Chem., 11, 63 (2021) https://www.scirp.org/journal/paperinformation.aspx?paperid=110404

    7514 Maria V. Kashina, Daniil M. Ivanov, Mikhail A. Kinzhalov, The Isocyanide Complexes cis-[MCl2(CNC6H4-4-X)2] (M = Pd, Pt; X = Cl, Br) as Tectons in Crystal Engineering Involving Halogen Bonds, Crystals, 11, 799 (2021) https://www.mdpi.com/2073-4352/11/7/799/htm

    7515 Yanan Yu, Yao Shen, Xiaowei Zhou, Relationship between tertiary amine’s physical property and biphasic solvent’s CO2 absorption performance: Quantum calculation and experimental demonstration, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721028229

    7516 Modhusudan Mondal, Shatarupa Basak, Subhankar Choudhury, et al., Investigation of molecular interactions insight into some biologically active amino acids and aqueous solutions of an anti-malarial drug by physicochemical and theoretical approach, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221016573 (Multiwfn was not properly cited!)

    7517 Ali Raza Ayub, Rao Aqil Shehzad, Saleh S. Alarfaji, Javed Iqbal, Super alkali (OLi3) doped boron nitride with enhanced nonlinear optical behavior, J. Nonlinear Opt. Phys. (2021) https://www.worldscientific.com/doi/abs/10.1142/S0218863520500046

    7518 Bo Li, Xinglong Zhang, Julia M. Stauber, et al., Electronic Structure of Superoxidized Radical Cationic Dodecaborate-Based Clusters, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c03927

    7519 Jiayan Wu, Quanyun Ye, Pingxiao Wu, et al., Heteroaggregation of nanoplastics with oppositely charged minerals in aquatic environment: Experimental and theoretical calculation study, Chem. Eng. J., 428, 131191 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721027728

    7520 Le-Shi Chen, Yun-Zhu Liu, Xiao-Na Li, et al., An IrVO4+ Cluster Catalytically Oxidizes Four CO Molecules: Importance of Ir–V Multiple Bonding, J. Phys. Chem. Lett., 12, 6519 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c01584

    7521 Liguo Wang, Lu Zhao, Xian Liu, et al., SepPCNET: Deeping Learning on a 3D Surface Electrostatic Potential Point Cloud for Enhanced Toxicity Classification and Its Application to Suspected Environmental Estrogens, Environ. Sci. Technol. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c01228

    7522 Jayr H. Marin, Marcia L. A. Temperini, R?mulo A. Ando, SERS and Resonance Raman of 5-nitroisatin on Silver – The Distinction between the Coordination and Surface Complexes, Spectrochim. Acta. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S138614252100740X

    7523 Neethinathan Johnee Britto, Madhavan Jaccob, Deciphering the Mechanistic Details of Manganese-Catalyzed Formic Acid Dehydrogenation: Insights from DFT Calculations, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00757

    7524 Haitao Zhou, Shiyan Guo, XinJin, et al., Novel hole transport materials based on triphenylvinyl substituted triarylamine with excellent thermal stability for green OLEDs, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821005076

    7525 Yindong Huang, Jing Zhao, Zheng Shu, et al., Ultrafast Hole Deformation Revealed by Molecular Attosecond Interferometry, Ultrafast Sci. (2021) https://spj.sciencemag.org/journals/ultrafastscience/2021/9837107/

    7526 Chun Liu, Shuai Mao, Mingxing Shi, et al., Peroxymonosulfate activation through 2D/2D Z-scheme CoAl-LDH/BiOBr photocatalyst under visible light for ciprofloxacin degradation, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421015788

    7527 Hailong Wang, Fluoride ion-induced gas sensor based on the dipyrromethene boron difluoride derivative: A theoretical investigation, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4265

    7528 Hadi Parsa, Ehsan Shakerzadeh, Ernesto Chigo Anota, Ngn (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous C24N24 fullerene: A quantum chemical study, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321001571

    7529 Yan Wang, Fuming Xue, Shuai Yu, et al., Insight into the morphology and crystal growth of DL-methionine in aqueous solution with presence of cellulose polymers, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221016913

    7530 Xianxian Tu, Hong Xu, Chenyin Li, et al., Adsorption performance of boron nitride nanomaterials as effective drug delivery carriers for anticancer drugs based on density functional theory, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21002188

    7531 Xiangyu Guo, Yuhan Shang, Yueguang Lv, et al., Suspect Screening of Fentanyl Analogs Using Matrix-Assisted Ionization and a Miniature Mass Spectrometer with a Custom Expandable Mass Spectral Library, Anal. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.1c01117

    7532 Guojie Zhang, Wei Hu, Jinchao Ma, et al., Combining 5,6-fused triazolo-triazine with pyrazole: a novel energetic framework for heat-resistant explosive, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721028783

    7533 Pan Du, Jiyang Zhao, Shanshan Liu, Zhen Yue, Insights into the nucleophilic substitution of pyridine at an unsaturated carbon center, RSC Adv., 11, 24238 (2021) https://pubs.rsc.org/en/content/articlelanding/2021/RA/D1RA03019A

    7534 Saied M. Soliman, Hessa H. Al-Rasheed, Sobhy E. Elsilk, Ayman El-Faham, A Novel Centrosymmetric Fe(III) Complex with Anionic Bis-pyrazolyl-s-triazine Ligand; Synthesis, Structural Investigations and Antimicrobial Evaluations, Symmetry, 13, 1247 (2021) https://www.mdpi.com/2073-8994/13/7/1247

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    7712 Motahhare Emadoddin, Avat Arman Taherpour, Morteza Jamshidi, Photo-induced electron transfer of [C60?+?Abacavir] nano-complex and feasibility of C60 fullerene application as a chemical shift reagent: a DFT/TD-DFT insights, J. Iran. Chem. Soc. (2021) https://link.springer.com/article/10.1007/s13738-021-02360-3

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    7718 Yuan Li, Mingxing Shi, Mingzhu Xia, Fengyun Wang, The enhanced adsorption of Ampicillin and Amoxicillin on modified montmorillonite with dodecyl dimethyl benzyl ammonium chloride: Experimental study and density functional theory calculation, Adv. Powder Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0921883121003642

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    7737 Hadi Kargar, Mehdi Fallah-Mehrjardi, Reza Behjatmanesh-Ardakani, et al., Experimental and theoretical studies of new dioxomolybdenum complex: Synthesis, characterization and application as an efficient homogeneous catalyst for the selective sulfoxidation, Inorg. Chim. Acta (2021) https://www.sciencedirect.com/science/article/pii/S0020169321003248

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    7739 Lingfeng Wang, Ying Qian, A SOCT-ISC type photosensitizer coumarin-BODIPY promoted by AIE effect: Mechanism of singlet oxygen generation, simulated PDT in A-549 cells and fluorescence imaging in zebrafish, Dyes Pigments, 195, 109711 (2021) https://www.sciencedirect.com/science/article/pii/S0143720821005775

    7740 Wei-Te Lin, Ya-Jyun Shih, Tzu-Jeng Hsu, Wei-Ping Hu, Noble Gas in a Ring, Molecules, 26, 4677 (2021) https://www.mdpi.com/1420-3049/26/15/4677

    7741 Suwen Liu, Peng Zhu, Shuhui Zou, Saeideh Ebrahimiasl, Theoretical evaluation of central ring doped Hexa-peri-hexabenzocoronene as Gamma-butyrolactone drug sensors, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X2100270X

    7742 Feixiang Ji, Yurong Guo, Mengqi Wang, et al., New insights into ESIPT mechanism of three sunscreen compounds in solution: A combined experimental and theoretical study, Coll. Surf. B, 207, 112039 (2021) https://www.sciencedirect.com/science/article/pii/S0927776521004835

    7743 An Ning, Ling Liu, Lin Ji, Xiuhui Zhang, Molecular-level evidence for marine aerosol nucleation of iodic acid and methanesulfonic acid, Preprints (2021) https://acp.copernicus.org/preprints/acp-2021-595/acp-2021-595.pdf

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    7758 Yumiao Ma, Zhaohong Wang, Boosting Palladium Catalyzed Aryl–Nitro Bond Activation Reaction by Understanding the Electronic, Electrostatic and Polarization Effect: A Computational Study from Basic Understanding to Ligand Design (2021) https://chemrxiv.org/engage/chemrxiv/article-details/611bd9165322c141b203b92a

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    7819 Shenyang Su, Xiuning Liang, Hua Fang, The effect of different substituent on ESIPT fluorescence features of 2-(2'-hydroxyphenyl)-4-chloro-methylthiazole derivatives: A DFT/TD-DFT study, Chin. Phys. B (2021) https://iopscience.iop.org/article/10.1088/1674-1056/ac21c6/meta

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    7838 Zeyu Guo, Chenli Wei, Sifan Wang, et al., Crystal Structure Analysis of three (E)-N-(3-methyl, 5-fluorinephenyl)-2-(4-substituted benzylidene)thiosemicarbazone Derivatives: Experimental and Theoretical Studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015118 (Multiwfn was not properly cited!)

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    7882 Chenglong Ru, Tong Zhou, Jin Zhang, et al., Introducing Secondary Acceptors into Conjugated Polymers to Improve Photocatalytic Hydrogen Evolution, Macromolecules (2021) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.1c00705 (Multiwfn was not properly cited!)

    7883 T. N. Borodina, V. I. Smirnov, V. Yu. Serykh, I. B. Rozentsveig, π-STACKING INTERACTIONS IN NEW ARYLSULPHONYLAMINE-SUBSTITUTED DERIVATIVES OF IMIDAZO[2,1-b]THIAZOL, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015519

    7884 Ayesha Naveed, Rasheed Ahmad Khera, Urwah Azeem, et al., Tuning the optoelectronic properties of benzodithiophene based donor materials and their photovoltaic applications, Mater. Sci. Semicond. Proc., 137, 106150 (2022) https://www.sciencedirect.com/science/article/pii/S1369800121004881

    7885 Tehreem Asif, Rasheed Ahmad Khera, Ayesha Naveed, et al., Tuning the Optoelectronic Properties of Naphthodithiophene (NDT) for Designing of A-D-A Type Photovoltaic Materials, Optik (2021) https://www.sciencedirect.com/science/article/pii/S0030402621014698

    7886 Xing-Rong Peng, Qian Wang, Hui-Rong Wang, et al., FPR2-based anti-inflammatory and anti-lipogenesis activities of novel meroterpenoid dimers from Ganoderma, Bioorg. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S004520682100715X (Multiwfn was not properly cited!)

    7887 Tomohiro Kimura, Shohei Hamada, Takumi Furuta, et al., Synthesis and Properties of ortho-t-BuSO2C6H4-Substituted Iodonium Ylides, Crystals, 11, 1085 (2021) https://www.mdpi.com/2073-4352/11/9/1085/htm

    7888 Chenyang Zhang, Yong Zhang, Kun Fan, et al., Diradicals or zwitterions: The chemical states of m-benzoquinone and structural variation after storage of Li ions, CCS Chem. (2021) https://www.chinesechemsoc.org/doi/pdf/10.31635/ccschem.021.202101333

    7889 Nikita Y. Shmelev, Tesfu H. Okubazghi, Pavel A. Abramov, et al., Intramolecular aurophilic interactions in dinuclear gold(i) complexes with twisted bridging 2,2′-bipyridine ligands, Dalton Trans. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/dt/d1dt02164h

    7890 Dugang Chen, Gang Nie, Yecheng Dang, Rational design of near-infrared fluorophores with phenolic D?A type structure and construction of a fluorescent probe for cysteine imaging, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj02459k/

    7891 Hitler Louis, Izubundu B. Onyebuenyi, Joseph O. Odeya, et al., Synthesis, characterization, and theoretical studies of the photovoltaic properties of novel reactive azonitrobenzaldehyde derivatives, RSC Adv., 11, 28433 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra05075c

    7892 Kai Zhang, Jianzhong Fan, Chuankui Wang, Lili Lin, High efficient T-shape deep-red thermally activated delayed fluorescence emitter: substitution position effect, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp03144a/

    7893 Ming-Yang Li, Yi-Qi Pan, Guang-Yan Sun, Yun Geng, Charge Transfer Mechanisms Regulated by the Third Component in Ternary Organic Solar Cells, J. Phys. Chem. Lett., 12, 8982 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c02413

    7894 Han Shi, Qixin Zhuang, Anna Zheng, et al., Antibacterial Mechanism of N-PMI and the Characteristics of PMMA-co-N-PMI Copolymer, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-872816/v1/7f805020-0ada-4f9c-8353-c4965615d074.pdf?c=1631560114 (Multiwfn was not properly cited!)

    7895 Rui Yu, Sudip Pan, Zhong-hua Cui, OsB9?: An Aromatic Osmium-Centered Monocyclic Boron Ring, Front. Chem. (2021) https://www.frontiersin.org/articles/10.3389/fchem.2021.751482/full

    7896 Dongdong Feng, Qi Shang, Heming Dong, et al., Catalytic mechanism of Na on coal pyrolysis-derived carbon black formation: Experiment and DFT simulation, Fuel. Process. Technol., 224, 107011 (2021) https://www.sciencedirect.com/science/article/pii/S0378382021002903

    7897 Wenjing Yuan, Liqin Zhou, Zhaoqiang Zhang, et al., Synergistic dual-functionalities of starch-grafted-styrene hydrophilic porous resin for efficiently removing bisphenols from wastewater, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721039280

    7898 Fang Huang, Xiaoxiao Tian, Fangao Hou, et al., Electrostatic repulsion-controlled regioselectivity in nitrene-mediated allylic C–H amidations, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo01018b/

    7899 Yuangang Xu, Lujia Ding, Feng Yang, et al., LiN5: A novel pentazolate salt with high nitrogen content, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721039772

    7900 Haixian Ren, Fangjun Huo, Tianruo Shen, et al., Molecular-Dimension-Dependent ESIPT Break for Specific Reversible Response to GSH and Its Real-Time Bioimaging, Anal. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.1c03376 (Multiwfn was not properly cited!)

    Papers recently cited Multiwfn are shown below, the indices are assigned according to publication date. To check full list of previous publications that cited Multiwfn, please click: 1~5000　5001~present

    pdf files of nearly all papers that cited Multiwfn can be collectively downloaded here (MEGA netdisk): 1~6000th 6000~7000th papers

    PS: If you are in China mainland, unfortunately, since MEGA netdisk has been blocked by government, you have to download these papers via the very slow Baidu netdisk: link (password: j8yj).

    7901 Prasenjit Das, Pratim Kumar Chattaraj, In Silico Studies on Selected Neutral Molecules, CGa2Ge2, CAlGaGe2, and CSiGa2Ge Containing Planar Tetracoordinate Carbon, Atoms, 9, 65 (2021) https://www.mdpi.com/2218-2004/9/3/65/htm

    7902 Atazaz Ahsin, KhurshidAyub, Extremely large static and dynamic nonlinear optical response of small superalkali clusters NM3M’ (M, M’=Li, Na, K), J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/pii/S1093326321002023

    7903 Yaqi Hou, Qianxiao Wang, Shuli Wang, et al., Hydrophilic carbon nanotube membrane enhanced interfacial evaporation for desalination, Chin. Chem. Lett. (2021) https://www.sciencedirect.com/science/article/pii/S1001841721007191

    7904 Yulia N. Toikka, Dar’ya V. Spiridonova, Alexander S. Novikov, Nadezhda A. Bokach, Copper(II) Prevents the Saccarine-Dialkylcyanamide Coupling by Forming Mononuclear (Saccharinate)(Dialkylcyanamide)copper(II) Complexes, Inorganics, 9, 69 (2021) https://www.mdpi.com/2304-6740/9/9/69

    7905 Andrea Nobili, Luna Pratali Maffei, Alberto Baggioli, et al., On the radical behavior of large polycyclic aromatic hydrocarbons in soot formation and oxidation, Combust. Flame (2021) https://www.sciencedirect.com/science/article/pii/S0010218021004351

    7906 Xiang-Ai Yuan, Congcong Huang, Xiaoyu Wang, et al., Computational Study on the Mechanisms and Origins of Selectivity in Hydroarylation of 1,3-Diyne Alcohol Catalyzed by Di- and Mononuclear Manganese Complexes, Organometallics (2021) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.1c00370

    7907 Qishi Si, Wanqian Guo, Huazhe Wang, et al., Difunctional carbon quantum dots/g-C3N4 with in-plane electron buffer for intense tetracycline degradation under visible light: Tight adsorption and smooth electron transfer, Appl. Catal. B, 299, 120694 (2021) https://www.sciencedirect.com/science/article/pii/S0926337321008195

    7908 Wenbo Sun, Yujie Zheng, Qi Zhang, et al., Artificial Intelligence Designer for Highly-Efficient Organic Photovoltaic Materials, J. Phys. Chem. Lett., 12, 884 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c02554

    7909 Weixin Kong, Bihong Lv, Guohua Jing, et al., How to enhance the regenerability of biphasic absorbents for CO2 capture: An efficient strategy by organic alcohols activator, Chem. Eng. J., 429, 132264 (2022) https://www.sciencedirect.com/science/article/pii/S1385894721038432

    7910 Raheleh Omidinia, S. Ali Beyramabadi, Sadegh Allameh, et al., Synthesis, characterization, DFT and antibacterial studies of a novel vitamin B6 Schiff base and its Cu(II) and Zn(II) Complexes, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015805

    7911 Oliver Loveday, Jorge Echeverría, Methyl Groups as Hydrogen Bond Acceptors via Their sp3 Carbon Atoms, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/full/10.1021/acs.cgd.1c00853

    7912 Khodayar Gholivand, Fahimeh Mohammadpanah, Mahsa Pooyan, Roohollah Roohzadeh, Evaluating anti-coronavirus activity of some phosphoramides and their influencing inhibitory factors using molecular docking, DFT, QSAR, and NCI-RDG studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021016094

    7913 Lin Xiong, Yong Pei, Evolution of Electronic Structure of Cuboid Thiolate-Monolayer-Protected Gold Nanocrystals, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c06679

    7914 I.K. Petrushenko, K.B. Petrushenko, Adsorption of Diatomic Molecules on Nitrogenated Holey Graphene: Theoretical Insights, Surf. Interf. (2021) https://www.sciencedirect.com/science/article/abs/pii/S246802302100523X

    7915 Hitler Louis, Linda P. Ifediora, Obieze C. Enudi, et al., Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-π-acceptor system, J. Mol. Model., 27, 284 (2021) https://link.springer.com/article/10.1007/s00894-021-04875-1

    7916 Haihua Xu, Sidi Zhu, Mingzhu Xia, et al., Three-dimension hierarchical composite via in-situ growth of Zn/Al layered double hydroxide plates onto polyaniline-wrapped carbon sphere for efficient naproxen removal, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421021609

    7917 Qian-Mei Hou, Da-Gang Zhou, Mechanisms of Ssp3–H functionalization of thiolacetic acid: A density functional theory investigation, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4279

    7918 Shuai Zhou, Yanxing Xie, Feiyu Zhu, et al., Amidoxime modified chitosan/graphene oxide composite for efficient adsorption of U(VI) from aqueous solutions, J. Environ. Chem. Eng. (2021) https://www.sciencedirect.com/science/article/pii/S2213343721013403

    7919 Xinze Geng, Xiaoshuo Liu, Xunlei Ding, et al., Mechanochemical Bromination of Unburned Carbon in Fly Ash and Its Mercury Removal Mechanism: DFT Study, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S030438942102166X

    7920 Wenjuan Zhao, Chengyang Yu, Jie Zhao, et al., 3D Hydrazone-Functionalized Covalent Organic Frameworks as pH-Triggered Rotary Switches, Small (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202102630

    7921 Yijin Yuan, Lizhen Feng, Xianqin He, et al., Efficient Removal of PFOA with an In2O3/Persulfate System under Solar Light Via the Combined Process of Surface Radicals and Photogenerated Holes, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421021440

    7922 Laiben Gao, Yueyue Feng, Chao Xing, et al., Biphenyl Induced Super-Helix in L-Phenylalanine based Supramolecular Self-Assembly with Dynamic Morphology Transitions, CCS Chem. (2021) https://www.chinesechemsoc.org/doi/pdf/10.31635/ccschem.021.202101284

    7923 Xiaorui Zi, Chunmei Liu, Wen Lu, et al., Luminescent mono-and dinuclear copper(I) complexes based on bulky bisphosphino-substituted benzimidazole derivatives, Zeitschrift für anorganische und allgemeine Chemie (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/zaac.202100238 (Multiwfn was not properly cited!)

    7924 Yu-Jie Yin, He Zhao, Lingwen Zhang, et al., Color-Tunable Long-Lived Room-Temperature Phosphorescence in a Coordination Polymer Based on a Nonaromatic Ligand and Its Phosphor/Coordination Polymer-Doped Systems, Chem. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.1c01514

    7925 Rohini Krishnakumar, Anto James, Rotti Srinivasamurthy Swathi, Metal-Decorated Crown Ether-Embedded Graphene Nanomeshes for Enhanced Molecular Adsorption, Adv. Theory. Simulat. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202100202

    7926 Talapunur Vikramaditya, Shiang-Tai Lin, Novel Donor–Electret–Acceptor Framework for Higher Charge Transfer and Distance of Charge Transfer through Dipole Engineering, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c06799

    7927 Peng Gao, Zexin Li, Li Feng, et al., Construction of novel MWCNTs/Bi4O5I2 nanosheets with enhanced adsorption and photocatalytic performance for the degradation of tetracycline: Efficiency, mechanism and regeneration, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721039760

    7928 Han Hu, Jiayi Li, Ying Tian, et al., Design of High-Barrier and Environmentally Degradable FDCA-Based Copolyesters: Experimental and Theoretical Investigation, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c04687

    7929 Chen Liu, Haiyong Zhang, Yonggang Wang, et al., The physical nature of the interaction in DMSO extraction separation of C8H10 isomers/n-decane systems, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp03128g/

    7930 Tianyu Tang, Jiancheng Yu, Li Yuan, et al., Frontier Orbitals and Active Site of Tea Polyphenol Molecules Epigallocatechin Gallate and Gallocatechin Gallate, Russ. J. Phys. Chem. A, 95, 1857 (2021) https://link.springer.com/article/10.1134/S0036024421090284 (Multiwfn was not properly cited!)

    7931 Meriam Tahenti, Noureddine Issaoui, Thierry Roisnel, Houda Marouani, Synthesis, characterization, and computational survey of a novel material template o-xylylenediamine, J. Iran. Chem. Soc. (2021) https://link.springer.com/article/10.1007/s13738-021-02392-9

    7932 Jiandong Liang, Mengyao Tang, Liwei Cheng, 2,3-diaminophenazine as a high-rate rechargeable aqueous zinc-ion batteries cathode, J. Colloid Interf. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0021979721015319

    7933 Yichuan Chen, Yuqing Cheng, Mengtao Sun, Physical Mechanisms on Plasmon-Enhanced Organic Solar Cells, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c07020

    7934 Sijie Liao, Jie Fang, Yaqin Li, et al., AIEgen@CB[8] complex as ratiometric fluorescent probe for dual-response of gaseous ammonia and hydrazine with different emission channels, Sens. Actuat. B (2021) https://www.sciencedirect.com/science/article/pii/S0925400521013174 (Multiwfn was not properly cited!)

    7935 Anastasiia M. Afanasenko, Danil V. Krutin, Artur E. Taishev, et al., The impact of the molecular structure on aggregation and solid state luminescence of 2,3-diarylfumaronitriles, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021016318

    7936 Jian-Gang Xu, Yun-Fan Yan, Xiao-Zhen Li, et al., A new sensitive structural motif inlaying the azides and tetrazole-based rigid 3D energetic MOFs: Highly sensitive primary explosives with excellent thermal stability, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721040298

    7937 Ming-Yang Li, Ming-Yue Sui, Jiu-Chang Huang, et al., Three-Dimensional Symmetry Decides the Description of the Energy of Charge-Transfer State in Organic Solar Cells, ACS Appl. Energy Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaem.1c02130

    7938 Yasen Dai, Zhengrun Chen, Xingyi Liu, et al., Extraction mechanism analysis and energy saving enhancement of extraction separation of methyl tert-butyl ether and methanol by ionic liquid based on molecular dynamics simulation, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/pii/S1383586621014246 (Multiwfn was not properly cited!)

    7939 Dencho Mihov, Rumyana Yankova, Crystal structure, IR investigation and interpretation of interactions in cobalt selenate pentahydrate, Chem. Data Collec. (2021) https://www.sciencedirect.com/science/article/pii/S2405830021001300

    7940 Huiji Li, Haijie Sun, Na Liu, et al., Theoretical Study on the Structures and IR Spectra of Hydration of Arsenates and Iron Arsenates, Spectroscopy and Spectral Analysis, 41, 2071 (2021) http://www.gpxygpfx.com/CN/abstract/abstract12099.shtml (Multiwfn was not properly cited!)

    7941 Yuqing Fei, Zhengjian Chen, Jiliang Zhang, et al., Thiazolium-based ionic liquids: Synthesis, characterization and physicochemical properties, J. Mol. Liq., 342, 117553 (2021) https://www.sciencedirect.com/science/article/pii/S0167732221022789

    7942 Vinay Kishnani, Anshul Yadav, Kunal Mondal, Ankur Gupta, Palladium-Functionalized Graphene for Hydrogen Sensing Performance: Theoretical Studies, Energies, 14, 5738 (2021) https://www.mdpi.com/1996-1073/14/18/5738 (Multiwfn was not properly cited!)

    7943 Anju Saini, Raj Pal Sharma, Parmjeet Kaur, et al., Synthesis, characterization, X-ray structural analysis, DFT and BSA binding study of a Zn(II) complex, [Zn(II)Cl2(nia)2].2nia, J. Coord. Chem. (2021) https://www.tandfonline.com/doi/abs/10.1080/00958972.2021.1973668

    7944 Hong Li, Jiajun Guo, Yuhao Zhang, et al., Influence of solvent structure on the extraction of aromatics from FCC diesel and computational thermodynamics study, Fuel, Process. Technol., 224, 107021 (2021) https://www.sciencedirect.com/science/article/pii/S0378382021003003

    7945 Peng Yu, Mengxiang Fang, Shuai Ma,et al., Quantitative evaluation of coupling effects of pore structures and metal loadings on catalytic hydrogenation of tar model reactants over sulfided NiMo/γ-Al2O3 catalysts: Role of segmented catalytic active phase volumes, Fuel, Process. Technol., 224, 107008 (2021) https://www.sciencedirect.com/science/article/pii/S0378382021002873

    7946 Natarajan Sathiyamoorthy Venkataramanan, Electronic structure, stability, and cooperativity of chalcogen bonding in sulfur dioxide and hydrated sulfur dioxide clusters: a DFT study and wave functional analysis, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01827-6

    7947 Eminegül Genc Acar, A. Celil Yüzer, Gülbin Kurtay,, et al., Improving the Photocatalytic Hydrogen Generation Using Nonaggregated Zinc Phthalocyanines, ACS Appl. Energy Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaem.1c02102

    7948 Li Zhang, Ya-Ling Ye, Xiang-Hui Li, et al., On the potential of all-boron fullerene B40 as a carrier for anti-cancer drug nitrosourea, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221022571

    7949 Yuqing Ni, Yong Pan, Juncheng Jiang, et al., Predicting both lower and upper flammability limits for fuel mixtures from molecular structures with same descriptors, Process Saf. Environ. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0957582021004894

    7950 John A. Agwupuyek, Hitler Louis, Obieze C.Enudi, et al., Theoretical insight into electronic and molecular properties of halogenated (F, Cl, Br) and hetero-atom (N, O, S) doped cyclooctane, Mater. Chem. Phys., 275, 125239 (2022) https://www.sciencedirect.com/science/article/pii/S0254058421010221

    7951 Arnav Paula, Renjith Thomas, Evidence of sulfur centered hydrogen bond with sulfur atoms as a donor in aromatic thiols and aliphatic thiols on complexation with water using quantum mechanical methods, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/613d4d4327d906556d8523a2

    7952 Zhipeng Yin, Li Ye, Wen Zhong, Chuanyong Jing, Thiolation of trimethylantimony: Identification and structural characterization, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421022275

    7953 M. A. Bondarenko, A. S. Novikov, K. V. Chernova, et al., 2-METHYLPYRIDINIUM SALT OF PENTAIODOBENZOIC ACID: ROLE OF THE HALOGEN BOND IN THE FORMATION OF A CRYSTAL PACKING, J. Struct. Chem., 62, 1237 (2021) https://link.springer.com/article/10.1134/S0022476621080096

    7954 Shiming Zhang, Qianhao Pan, Yapei Wang, et al., Sunlight-Controlled CO2 Separation Resulting from a Biomass-based CO2 Absorber, Green Energy Environ. (2021) https://www.sciencedirect.com/science/article/pii/S246802572100162X

    7955 Allane C. C. Rodrigues, Lilian T. F. de M. Camargo, Yago Francisco Lopes, et al., Aqueous Solvation Study of Melatonin Using Ab Initio Molecular Dynamics, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221021759

    7956 Kaipeng Tu, Ling Liu, Xiuhui Zhang, R. Bruce King, Tetrahedral Cyclopentadienylmetal Carbonyl Clusters of Manganese and Chromium: A Theoretical Study, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c01200

    7957 Cemal Parlak, ?zgür Alver, Cecil N.M. Ouma, et al., Can the Antivirals Remdesivir and Favipiravir Work Better Jointly? In Silico Insights, Drug Res. (Stuttg) https://www.thieme-connect.com/products/ejournals/abstract/10.1055/a-1585-1323

    7958 M. V. Bykov, Z. D. Abramov, T. S. Orlov, et al., STRUCTURE AND CATALYTIC PROPERTIES OF (ACETYLACETONATO-κ2O,O′)BIS(TRI(2-FURYL)PHOSPHINE) PALLADIUM(II) TETRAFLUOROBORATE, J. Struct. Chem., 62, 1218 (2021) https://link.springer.com/article/10.1134/S0022476621080072

    7959 M. Ganesan, S. Paranthaman, DISPERSION-CORRECTED DENSITY FUNCTIONAL THEORY STUDIES ON GLYCOLIC ACID-METAL COMPLEXES, J. Struct. Chem., 62, 1167 (2021) https://link.springer.com/article/10.1134/S0022476621080023

    7960 Yiying Wang, Tianxin Bai, Peng Song, et al., New insight into the fluorescence mechanism in a fluorescent probe for detecting Zn2+ and CN? through theoretical calculations, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221022637

    7961 Masoome Sheikhi, Siyamak Shahab, Ebrahim Balali, et al., Study of the Ribavirin drug adsorption on the surfaces of carbon nanotube and graphene nanosheet using density functional theory calculations, Bull. Korean Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/bkcs.12394

    7962 Hong Li, Jiajun Guo, Yuhao Zhang, et al., Research on separation of aromatics from FCC diesel using organic solvent: A combination of experiments and quantum chemical calculations, Fuel, 308, 121982 (2022) https://www.sciencedirect.com/science/article/pii/S0016236121018585

    7963 Aysha Fatima, Meenakshi Singh, Neha Agarwal, et al., Spectroscopic, molecular structure, electronic, Hirshfeld surface, molecular docking, and thermodynamic investigations of Trans-4-Hydroxy-L-Proline by DFT method, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S016773222102273X

    7964 He Bian, Fang Xu, Aiting Kan, et al., Insight into the Mechanism of Asphaltene Disaggregation by Alkylated Treatment: an Experimental and Theoretical Investigation, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221023011

    7965 Rui Yang, Zhen Dong, Yaxin Liu, et al., Construction of new framework of 1,3,4-oxadiazole energetic compounds using 1,1-dichloro-2-nitroethylene: Design of high-performance molten-cast explosives, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S138589472104081X

    7966 Anton V. Rozhkov, Eugene A. Katlenok, Margarita V. Zhmykhova, et al., Metal-Involving Chalcogen Bond. The Case of Platinum(II) Interaction with Se/Te-Based σ-Hole Donors, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c06498

    7967 Xinghui Jin, Luhao Liu, Jianhua Zhou, Bingcheng Hu, Design and Selection of Pyrazolo[3,4-d][1,2,3]Triazole-based High-energy Materials, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-873428/v1/54db4de2-9617-40dc-8ea4-b6f4cc371fca.pdf?c=1631889587 (Multiwfn was not properly cited!)

    7968 O. S. Borodina, E. V. Bartashevich, Atomic Dipole Polarization in Predictions of Chemical Shifts of Amide and Pyrrolidine Protons, В естник ЮУрГУ. Серия ?Химия?., 13, 91 (2021) https://vestnik.susu.ru/chemistry/article/view/11254

    7969 Giang Nguyen, Computational Chemistry Study of Iron-Based Complexes for Aqueous Redox Flow Batteries, B.S. Dissertation of Texas A&M University (2021) https://www.proquest.com/openview/be5fd358f70e64b9d4d29c0bac636fe0/1%3Fpq-origsite%3Dgscholar%26cbl%3D18750%26diss%3Dy (Multiwfn was not properly cited!)

    7970 Siddhi Kediya, Anu Manhas, Prakash C. Jha, Benzothiazole-based chemosensor: a quick dip into its anion sensing mechanism, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4283

    7971 María Paz Oyarzúna, Nataly Silva, Diego Cortés-Arriagada, et al., Enhancing the Electrocatalytic Activity of Fe Phthalocyanines for the Oxygen Reduction Reaction by the Presence of Axial Ligands: Pyridine-functionalized Single-Walled Carbon Nanotubes, Electrochim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S001346862101553X

    7972 Yongli Song, Luyi Yang, Jiawen Li, et al., Synergistic Dissociation-and-Trapping Effect to Promote Li-Ion Conduction in Polymer Electrolytes via Oxygen Vacancies, Small (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202102039

    7973 Galina Polotskaya, Mikhail Goikhman, Irina Podeshvo, et al., Prospects of co-poly(biquinoline-hydrazide-imide)s for separation of benzene-isopropanol mixture via pervaporation, Appl. Polym. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/app.51646

    7974 Han Dang, Guangwei Wang, Chunmei Yu, et al., Study on Chemical Bond Dissociation and the Removal of Oxygen-Containing Functional Groups of Low-Rank Coal during Hydrothermal Carbonization: DFT Calculations, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c03866

    7975 M.Vimala, S.Stella Mary, R.Ramalakshmi, et al., Quantum computational studies on optimization, donor-acceptor analysis and solvent effect on reactive sites, global descriptors, non-linear optical parameters of Methyl N-Boc-piperidine-3-carboxylate, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221023333

    7976 Claire C. Cody, H. Ray Kelly, Brandon Q. Mercado, et al., Distorted Copper(II) Complex with Unusually Short CF···Cu Distances, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c01958

    7977 Yaqi Zhao, Lin Zhang, Zhewei Li, et al., Theoretical study on the mechanism of C-N and C-C coupling to form indole catalyzed by Pd(OAc)2, Mol. Catal., 515, 111895 (2021) https://www.sciencedirect.com/science/article/pii/S2468823121005125

    7978 Siyuan Chen, Chen Yang, Chengguo Sun, et al., Synthesis and characterization of the layered insensitive pentazolate salts based on two triazolium isomers, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021016495

    7979 Shenyang Su, Guotao Sun, Xiuning Liang, Hua Fang, Effectively controlling the ESIPT behavior and fluorescence feature of 2-(2′-hydroxyphenyl)-4-chloromethylthiazole by changing its π-conjugation: A theoretical exploration, J. Photochem. Photobiol. Chem. A, 422, 113548 (2021) https://www.sciencedirect.com/science/article/pii/S1010603021004172

    7980 Samuel Boobier, Yufeng Liu, Krishna Sharma, et al., Predicting Solvent-Dependent Nucleophilicity Parameter with a Causal Structure Property Relationship, J. Chem. Inf. Model. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.1c00610

    7981 Jasna Ali?, Roman Messner, Florian Lackner, et al., London dispersion dominating diamantane packing in helium nanodroplets, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/CP/D1CP03380H

    7982 Yujia Huo, Hongqing Zhu, Xin He, et al., Quantum Chemical Calculation of the Effects of H2O on Oxygen Functional Groups during Coal Spontaneous Combustion, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c03673

    7983 Wenjing Qiu, Yajun He, Liuyi Li, et al., Donor–Acceptor Pairs in Covalent Organic Frameworks Promoting Electron Transfer for Metal-Free Photocatalytic Organic Synthesis, Langmuir (2021) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.1c01801

    7984 Komal Desai, Swapnil Dharaskar, Jalaja Pandya, Satyam Shinde, Ultrasound-assisted extractive/oxidative desulfurization of oil using environmentally benign trihexyl tetradecyl phosphonium chloride, Environ. Technol. Inno. (2021) https://www.sciencedirect.com/science/article/pii/S2352186421006131

    7985 Sainan Zhou, Maohuai Wang, Shuxian Wei, et al., Multi-objective optimization of alkali/alkaline earth metals doped graphyne for ultrahigh-performance CO2 capture and separation over N2/CH4, Mater. Today Phys., 21, 100539 (2021) https://www.sciencedirect.com/science/article/pii/S2542529321002005

    7986 Xiaojie Zhang, Jinchen Zhao, Yan Zhao, et al., Engineering Zwitterionic Barrier by Squaraine-based Porous Organic Framework Fiber for Superior Lithium-Sulfur Batteries, Electrochim. Acta (2021) https://www.sciencedirect.com/science/article/pii/S0013468621015668

    7987 Yasuhiro Ohtomo, Ken Ishiwata, Shingo Hashimoto, et al., Revisiting Dehydrothiopheno[12]annulenes: Synthesis, Electronic Properties, and Aromaticity, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c00888

    7988 Guanju Zhang, Lixin Zhang, Qi Wang, et al., Extraction and separation of Pd(II)/Pt(IV) by neutral sulfur-containing extractant from hydrochloric acid medium, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj03140f/

    7989 Chang-ting Wang, Jinfan Chen, Jiayuan Xu, et al., Selective visible light reduction of carbon dioxide over iridium(III)-terpyridine photocatalysts, Mater Today Chem., 22, 100563 (2021) https://www.sciencedirect.com/science/article/pii/S2468519421001439

    7990 De-Jing Li, Qiao-hong Li, Zi-Rui Wang, et al., Interpenetrated Metal-Porphyrinic Framework for Enhanced Nonlinear Optical Limiting, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c07803

    7991 Ben-Chao Zhu, Ping-Ji Deng, Jia Guo, et al., A single palladium atom immerses in magnesium clusters: PdMgn (n=2-20) clusters DFT study, New J. Phys. (2021) https://iopscience.iop.org/article/10.1088/1367-2630/ac2853/meta

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    7993 Petr I. Matveev, Pin-Wen Huang, Anna A. Kirsanova, et al., Way to Enforce Selectivity via Steric Hindrance: Improvement of Am(III)/Eu(III) Solvent Extraction by Loaded Diphosphonic Acid Esters, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c01432

    7994 Chen Liu, Di Zhao, Haiyong Zhang, et al., Cumene extraction separation from alkanes using DMSO: Influence of the alkane structure, Fluid Phase Equilibr. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0378381221002995

    7995 Rania Zaier, Sahbi Ayachi, Designing Well-Organized Donor-Bridge-Acceptor Conjugated Systems Based on Cyclopentadithiophene as Donors in Bulk Heterojunction Organic Solar Cells: DFT-Based Modeling and Calculations, Solar Cells - Theory, Materials and Recent Advances (2021) https://www.intechopen.com/chapters/74306

    7996 Faizan Ullah, Khurshid Ayub, Tariq Mahmood, High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insight, Int. J. Hyd. Energy (2021) https://www.sciencedirect.com/science/article/pii/S0360319921035436

    7997 Hongbin Zhan, Hengwei Zhang, Junjie Jiang, et al., Explore the influence of intramolecular hydrogen bond formation sites on the fluorescence mechanism, Chin. Phys. B (2021) https://iopscience.iop.org/article/10.1088/1674-1056/ac29ad/meta

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    7999 Yunan Zhang, Yu Duan, Jin Su, et al., Inspiration for revival of old drug: Improving solubility and avoiding hygroscopicity of pipemidic acid by forming two pharmaceutical salts based on charge-assisted hydrogen bond recognitions, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj03314j/

    8000 Jinyu Zhao, Lin Li, Wenmin Wang, et al., Modulation of mechanofluorochromism based on carboxylic acid esters compounds bearing triphenylamine and pyrene with different substituents, J. Lumin. (2021) https://www.sciencedirect.com/science/article/pii/S0022231321006116

    8001 G. Jeyanthi, T. Karthick, T. Joselin Beaula, et al., Exploration of Structural insights, spectroscopic assignments of 4-amino-6-methyl-3-thioxo-3, 4-dihydro-1,2,4-triazin-5(2H) one, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021016872

    8002 Foroogh Arkan, Mohammad Izadyar, Theoretical prediction of voltage-current behavior and other photovoltaic properties of natural flavonoid-based solar cells, Solar Energy, 228, 89 (2021) https://www.sciencedirect.com/science/article/pii/S0038092X21007957

    8003 Congtao Wen, Yulong Shi, Yunxiang Lu, et al., 2Ch–2N Square Chalcogen Bonds between Pairs of Radicals: A Case Study of 1,2,3,5-Dichalcogenadiazolyl Derivatives, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c05439

    8004 Zishuo Yan, Feng Zhang, Xiaoyan Liu, et al., Molecular Cage-Mediated Radial Gradient Porous Sponge Nanofiber for Selective Adsorption of a Mustard Gas Simulant, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c09849

    8005 R. Moreno-Fuquen, K. Arango-Daravi?a, A. R. Kennedy, Synthesis, spectroscopic characterization, structural studies, thermal analysis and molecular docking of N-(2-methyl-5-nitro-phen-yl)-4-(pyridin-2-yl)pyrimidin-2-amine, a precursor for drug design against chronic myeloid leukemia, Acta Cryst., C77 (2021) https://scripts.iucr.org/cgi-bin/paper?eq3001

    8006 Reyes Nu?ez-Franco, Gonzalo Jiménez-Osés, Jesus Jimenez-Barbero, et al., Unveiling the role of pyrylium frameworks on π-stacking interactions: A combined ab initio and experimental study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02622d/

    8007 ámison Rick L. Silva, Carlos A. Martínez-Huitle, Theoretical studies of dimers and properties of the corrosion inhibitor profile for semicarbazones and thiosemicarbazones, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221023850 (Multiwfn was not properly cited!)

    8008 Yuxin Xie, Nian Liu, Xin Li, et al., The Influence of Single-Atom Fe2+/3+N4 Spin State on the Electroreduction of CO2 to CO/HCOOH by Analyzing Proton/Electron Transfer Mechanisms and Free Energy Evolutions, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c06963

    8009 Nguy?n Minh Th?o, Nguy?n Th? Ng?c Tr?m, Nguy?n Th? Lan H??ng, Bùi Th? Thanh, An investigation on the structures of Sc2B8 clusters by a combination of the genetic algorithm and density functional theory (GA-DFT) and its CO-adsorption, Vietnam Journal of Catalysis and Adsorption, 10, 64 (2021) https://chemeng.hust.edu.vn/vjca/index.php/jca/article/view/2021.030

    8010 Duy Quang Dao, Thi Chinh Ngo, Thi Thuy Huong Le, et al., SERS Chemical Enhancement of 2,4,5-Trichlorophenoxyacetic Acid Adsorbed on Silver Substrate, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c04957

    8011 Rimsha Mehmood, Vyshnavi Vennelakanti, Heather J. Kulik, Spectroscopically Guided Simulations Reveal Distinct Strategies for Positioning Substrates to Achieve Selectivity in Nonheme Fe(II)/α-Ketoglutarate-Dependent Halogenases, ACS Catal., 11, 12394 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c03169

    8012 Xinrui Chen, Robert Pollice, Bing Li, et al., Fast Reverse Intersystem Crossing Over 107 s-1 in Organic Emitters with Inverted Singlet-Triplet Gap via Intramolecular Through Space Charge Transfer, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/614c5f021df4a1ee66796e74

    8013 Jian-Shuo Zhao, Zhi-Yong Huang, Guo-Feng Jin, et al., Reaction Dynamics Study of Hypergolic Bipropellants: Azide Amine and Dinitrogen Tetroxide, Propellants Explos. Pyrotech. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/prep.202100168

    8014 Mingbin Yuan, Osvaldo Gutierrez, Mechanisms, challenges, and opportunities of dual Ni/photoredox-catalyzed C(sp2)–C(sp3) cross-couplings, WIREs Comput Mol Sci., e1573 (2021) https://wires.onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1573

    8015 Wei Fan, Taisuke Matsuno, Yi Han, et al., Synthesis and Chiral Resolution of Twisted Carbon Nanobelts, J. Am. Chem. Soc., 143, 15924 (2021) https://pubs.acs.org/doi/10.1021/jacs.1c08468

    8016 N.Ramanathan, M.Bootharajan, G.V.S. Ashok Kumar, et al., Interaction of Krypton and Xenon with Sodium and Activated Charcoal: Identification and Modeling using Gas chromatography and Density Functional Theory, J. Nucl. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022311521005493

    8017 Lian Zeng, Junyan Li, Chen Qiao, et al., Theoretical studies on new family of bridged difurazan derivatives with excellent heat of formation, J. Chin. Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202100307

    8018 Yanghao Yan, Yuting Chu, Muhammad Asim Khan, et al., Facile immobilization of ethylenediamine tetramethylene-phosphonic acid into UiO-66 for toxic divalent heavy metal ions removal: An experimental and theoretical exploration, Sci. Total Environ., 806, 150652 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0048969721057302

    8019 Jie Lv, Yinfu Lu, Jinglan Wang, et al., Schiff base-type copper(I) complexes exhibiting high molar extinction coefficients: Synthesis, characterization and DFT studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S002228602101766X

    8020 Ruoyu Yang, Chao Wu, Saeideh Ebrahimiasl, Application of borophene as catechol sensor: a computational study, J. Mol. Model., 27, 310 (2021) https://link.springer.com/article/10.1007/s00894-021-04929-4

    8021 Cai-bin Zhao, Lin Li, Ling-xia Jin, et al., Efficient improvement of W05-based dyes by inserting auxiliary electron acceptors for dye-sensitized solar cells: A theoretical investigation, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4290

    8022 Ravi S. Vithalani, Chetan K. Modi, Vaishali Sharma, et al., DFT assisted study on activation of surface acidic –COOH debris in graphene oxide supported catalyst for benzyl alcohol oxidation, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021017488

    8023 Qiuchen Lu, Qungui Wang, Peng Song, et al., PCDTBT8-doped PffBT4T-2OD-based ternary solar cells with enhanced open-circuit voltage, fill factor and charge separation efficiency, Solar RRL (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/solr.202100670

    8024 Jian-Zhi Xu, Meng-Yang Li, Song Xu, et al., Designing stable closo-B12 dianions in silico for Li- and Mg-ion battery applications, Inorg. Chem. Front. (2021) https://pubs.rsc.org/en/Content/ArticleLanding/2021/QI/D1QI00994J

    8025 Jing-Ru Li, Jian-Guo Zhang, et al., Design and properties of a new family of wing-like and propeller-like multi-tetrazole molecules as potential high-energy density compounds, J. Mol. Model., 27, 308 (2021) https://link.springer.com/article/10.1007/s00894-021-04935-6 (Multiwfn was not properly cited!)

    8026 Lorena Placer, Laura Estévez, Isela Lavilla, et al., Assessing citric acid-derived luminescent probes for pH and ammonia sensing: A comprehensive experimental and theoretical study, Anal. Chim. Acta, 1186, 339125 (2021) https://www.sciencedirect.com/science/article/pii/S000326702100951X

    8027 Shideng Yuan, Shasha Liu, Yingzhe Du, et al., Atomistic insights into heterogeneous reaction of formic acid on mineral oxide particles, Chemosphere, 287, 132430 (2022) https://www.sciencedirect.com/science/article/pii/S0045653521029027

    8028 Kelvyn M. L. Rocha, érica C. M. Nascimento, Jo?o B. L. Martins, Investigation on the interaction behavior of afatinib, dasatinib, and imatinib docked to the BCR-ABL protein, J. Mol. Model., 27, 309 (2021) https://link.springer.com/article/10.1007/s00894-021-04925-8

    8029 Tingting Cao, Munan Zhao, Chongwei Cui, DFT Studies on the Antiradical Potential of Phenolic Compounds, J. Harbin Inst. Technol., 28, 28 (2021) http://hit.alljournals.cn/html/jhit_cn/2021/2/20210204.html

    8030 Yue Ren, Ming-Yang Li, Yun Geng, et al., Non-Radiative Recombination of Triplet Charge-Transfer State as the Key of Limiting Efficiency Mediates the Positive Relevance of JSC and VOC, ResearchSquare (2021) https://www.researchsquare.com/article/rs-942912/v1

    8031 Abel Idrice I ADJIEUFACK, Jean Moto Ongagna, Joseline Flore KENMOGNE KENMOGNE, Ibrahim M. Mbouombouo Ndassa, Topological Unraveling the [3+2] Cycloaddition (32CA) Reaction between N-Methylphenylnitrone and Styrene Catalyzed by Chromium Tricarbonyl Complex from Electron Localization Function and Catastrophe Theory., New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj04121e/

    8032 Arelly Cantón-Diaz, Blanca M.Mu?oz-Flores, Jessica Berrones-Reyes, et al., Organotin compounds bearing C3-symmetric Schiff base: Microwave-assisted multicomponent synthesis and their photophysical properties, J. Organomet. Chem., 954-955, 122111 (2021) https://www.sciencedirect.com/science/article/pii/S0022328X21004320

    8033 Eman Nabil, Ahmed A. Hasanein, Rua B. Alnoman, Mohamed Zakaria, Optimizing the Cosensitization Effect of SQ02 Dye on BP-2 Dye-Sensitized Solar Cells: A Computational Quantum Chemical Study, J. Chem. Inf. Model. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.1c00739

    8034 Tuan Dinh, Nguyen Minh Thong, Dinh Quy Huong, Insight into Anticorrosion Mechanism of Ampicillin on Mild Steel in Acidic Environment: A Combined Experimental and Theoretical Approach, J. Chem. (2021) https://www.hindawi.com/journals/jchem/2021/7675971/

    8035 Haibo Li, Yanna Wang, Zhenghe Wei, et al., Tunable copper complexes with functional ligands: A promising strategy for green primary explosives, Chem. Eng. J., 430, 132739 (2022) https://www.sciencedirect.com/science/article/pii/S1385894721043175

    8036 Si-Mei Zhang, Qun-Yan Wu, Li-Yong Yuan, et al., Theoretical insights into the substitution effect of phenanthroline derivative ligands on the extraction of Mo (VI), Sep. Purif. Technol., 280, 119817 (2022) https://www.sciencedirect.com/science/article/pii/S1383586621015240

    8037 Nikolay V. Tkachenko, Anastasiia A. Tkachenko, Vladimir A. Kulyukin, Alexander I. Boldyrev, DFT Study of Microsolvated [NO3·(H2O)n]? (n = 1–12) Clusters and Molecular Dynamics Simulation of Nitrate Solution, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c07206

    8038 Dario Dabi?, Marko Han?eva?ki, Irena ?kori?, et al., Photodegradation, toxicity and density functional theory study of pharmaceutical metoclopramide and its photoproducts, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/pii/S0048969721057727

    8039 Linjian Wang, Yucun Liu, Suming Jing, et al., Molecular design and performance prediction of pyrimidine energetic compounds, New Chem. Mater., 49, 179 (2021) https://www.hgxx.org/CN/Y2021/V49/I9/179

    8040 Pengcheng Zhao, Linzi Huang, Hui Wang, et al., An ultrasensitive high-performance baicalin sensor based on C3N4-SWCNTs/reduced graphene oxide/cyclodextrin metal-organic framework nanocomposite, Sens. Actuat. B, 350, 130853 (2022) https://www.sciencedirect.com/science/article/pii/S0925400521014210

    8041 Jianing Li, Juan Chen, Yanhui Ao, et al., Prominent dual Z-scheme mechanism on phase junction WO3/CdS for enhanced visible-light-responsive photocatalytic performance on imidacloprid degradation, Sep. Purif. Technol., 281, 119863 (2022) https://www.sciencedirect.com/science/article/pii/S1383586621015707

    8042 Rodolfo Moreno-Fuquen, Kevin Arango-Daravi?a, Alan R. Kennedy, Synthesis, Spectroscopic Characterization, Structural Studies, Thermal andMolecular Docking of N-(2-Methyl-5-nitrophenyl)-4-(pyridin-2-yl)-pyrimidin-2-amine, a precursor for drug design against Chronic Myeloid Leukemia, Acta Cryst., C77, 621 (2021) https://scripts.iucr.org/cgi-bin/paper?S2053229621009487

    8043 Khadija Asif, Mehvish Perveen, Rasheed Ahmad Khera, et al., Computational and theoretical study of graphitic Carbon Nitride (g-C3N4) as a Drug Delivery Carrier for Lonidamine drug to treat cancer, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21003170

    8044 Patrick McArdle, Pixel calculations using Orca or GAUSSIAN for electron density automated within the Oscail package, J. Appl. Cryst., 54, 1535 (2021) https://journals.iucr.org/j/issues/2021/05/00/oc5011/index.html

    8045 S. SENTURK DALGIC, F. KANDEMIRLI, DFT based calculations of Acid Molecules on 2D C3N nanosheets: QTAIM, NCI Analysis, J. Mater. Electron. Device., 5, 1 (2021) http://www.dergi-fytronix.com/index.php/jmed/article/view/157

    8046 Gerardo Concilio, Carmine Gaeta, Paolo Della Sala, et al., Chirality Transfer in a Calixarene-Based Directional Pseudorotaxane Complex, Chemistry, 3, 1089 (2021) https://www.mdpi.com/2624-8549/3/3/79

    8047 Teng Zhang, Xiang Li, Chong Zhang, et al., Thermal Decomposition Mechanism and Energy Release Law of Novel Cyclo-N5–-Based Nitrogen-Rich Energetic Salt, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c06296

    8048 Jinyu Shen, Xiuxiu Wu, Jingsong Yu, et al., Hydrogen bonding interactions between arsenious acid and dithiothreitol/dithioerythritol at different pH values: A computational study under explicit solvent model, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj03191k/

    8049 Diego López-Carballeira, Antonio Cammarata, Tomá? Polcar, Revisiting the electronic nature of nanodiamonds, Diam. Relat. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0925963521003903

    8050 R. Keruckiene, N. Kusas, L.Dvylysa E.Skuodis, et al., Derivatives of Bis(trifluoromethyl)biphenyl and Various Donor Noieties Exhibiting Dual State Emission, J. Lumin., 241, 118502 (2022) https://www.sciencedirect.com/science/article/pii/S0022231321006189 (Multiwfn was not properly cited!)

    8051 Ying Chen, Chengxiang Shi, Tinghao Jia, et al., Catalytic synthesis of high-energy–density jet-fuel-range polycyclic fuel by dimerization reaction, Fuel, 308, 122077 (2022) https://www.sciencedirect.com/science/article/pii/S0016236121019530 (Multiwfn was not properly cited!)

    8052 Yinfu Lu, Xin Li, Jinglan Wang, et al., Synthesis, characterization and DFT studies of luminescent copper(I) complexes containing pyridine-imidazole ligands with tunable π-conjugation system via variation of polyaromatic groups, J. Photochem. Photobiol. A, 422, 113566 (2022) https://www.sciencedirect.com/science/article/pii/S1010603021004354

    8053 Adnan Ali Khan, Mehdi D. Esrafili, Rashid Ahmadab, Iftikhar Ahmad, Al-decorated C24N24 fullerene: A robust single-atom catalyst for CO oxidation, Polyhedron, 210, 115497 (2021) https://www.sciencedirect.com/science/article/pii/S0277538721004794

    8054 Song Guo, Chaoxiong Guo, Zhao Lu, et al., A Novel Phosphorescent Iridium(III) Complex Bearing Formamide for Quantitative Fluorine Anion Detection, Crystals, 11, 1190 (2021) https://www.mdpi.com/2073-4352/11/10/1190

    8055 Meng Huo, Yawen Bian, Chunyang Yu, et al., Sulfanion-initiated open-vessel anionic ring-opening polymerization (AROP) of N-sulfonyl aziridines, Sci. China Chem., 64, 1778 (2021) https://link.springer.com/article/10.1007/s11426-021-1053-y

    8056 Ranyun Xu, Hang Ren, Tongtong Chi, et al., Ozone oxidation of 2,4,6-TCP in the presence of halide ions: Kinetics, degradation pathways and toxicity evaluation, Chemosphere (2021) https://www.sciencedirect.com/science/article/pii/S0045653521028150

    8057 Shengli Zhang, Yanbo Pei, Menglin Li, et al., Insight into the adsorption of Cr(VI) on Functionalized Carboxymethyl Cellulose-based Sponge via experiment and theoretical calculation, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj04012j/

    8058 Guannan Li, Yiqiu Tan, The construction and application of asphalt molecular model based on the quantum chemistry calculation, Fuel, 308, 122037 (2022) https://www.sciencedirect.com/science/article/pii/S001623612101913X

    8059 Abida Ashraf, Muhammad Islam, Muhammad Khalid, et al., Naphthyridine derived colorimetric and fluorescent turn off sensors for Ni2+ in aqueous media, Sci. Rep., 11, 19242 (2021) https://www.nature.com/articles/s41598-021-98400-2

    8060 Wenhui Zhang, Xican Li, Yujie Hua, et al., Antioxidant Product Analysis of Hulu Tea (Tadehagi triquetrum), New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj02639a/

    8061 Min Tao, Liu Wen, Dayujia Huo, et al., Solvent Effect on Excited-State Intramolecular Proton-Coupled Charge Transfer Reaction in Two Seven-Membered Ring Pyrrole-Indole Hydrogen Bond Systems, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c07438

    8062 Kadri Rayene, Djellala Imane, Bouhadiba Abdelaziz, et al., Molecular modeling study of structures, Hirschfield surface, NBO, AIM, RDG, IGM and 1HNMR of thymoquinone/hydroxypropyl-β-cyclodextrin inclusion complex from QM calculations, J. Mol. Struct., 1249, 131565 (2022) https://www.sciencedirect.com/science/article/pii/S0022286021016938

    8063 Jun Luo, Changzheng Fan, Lin Tang, et al., Reveal Br?nsted–Evans–Polanyi relation and attack mechanisms of reactive oxygen species for photocatalytic H2O2 production, Appl. Catal. B, 301, 120757 (2022) https://www.sciencedirect.com/science/article/pii/S0926337321008821

    8064 Saiqin Meng, Xiaolong Fu, Zhejun Wang, et al., Study on the reaction mechanism of CH2O + NO2 transformed by PbO/SnO in double-base propellants through theoretical calculation and experiment, Combust. Flame, 236, 111768 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0010218021005113

    8065 Xiuxiu Wu, Jinyu Shen, Hui Cao, et al., Theoretical sight into hydrogen bond interactions between arsenious acid and thiols in aqueous and HEPES solutions, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221024387

    8066 Ghulam Bary, Lubna Ghani, Muhammad Imran Jamil, et al., Designing small organic non-fullerene acceptor molecules with diflorobenzene or quinoline core and dithiophene donor moiety through density functional theory, Sci. Rep., 11, 19683 (2021) https://www.nature.com/articles/s41598-021-97662-0

    8067 Jiaming Zhang, Jing Luo, Xue Li, et al., Insights into Organoamine-Catalyzed Asymmetric Synthesis of Axially Chiral Allenoates Using Morita–Baylis–Hillman Carbonates and Trisubstituted Allenoates: Mechanism and Origin of Stereoselectivity, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c01871

    8068 Jinzhao Wang, Chengbu Liu, Dongju Zhang, Control of atroposelectivity via non-covalent interaction in Cu-catalyzed synthesis of axially chiral biaryls from azonaphthalenes and arylboronic acids, Mol. Catal., 515, 111833 (2021) https://www.sciencedirect.com/science/article/pii/S2468823121004508

    8069 Michal Michalski, Agnieszka J.Gordon, Slawomir Berski, Theoretical insights and quantitative prediction of the nature of boron–chalcogen (O, S, Se, Te) interactions using the electron density and the electron localisation function (ELF), Polyhedron (2021) https://www.sciencedirect.com/science/article/pii/S0277538721004770

    8070 Aysha Fatima, Ghazala Khanum, Sanjay Kumar Srivastava, et al., Synthesis, computational, spectroscopic, hirshfeld surface, electronic state and molecular docking studies on diethyl-5-amino-3-methylthiophene-2,4-dicarboxylate, Chem. Phys. Lett., 784, 139103 (2021) https://www.sciencedirect.com/science/article/pii/S0009261421007867

    8071 Shunwei Chen, Yuhang Jiang, Shangke Jia, et al., Revealing the Tunability of Electronic Structures and Optical Properties of Novel SWCNT Derivatives, Phenine Nanotubes, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp03932f

    8072 Guoxuan Li, Chengmin Gui, Chengna Dai, et al., Molecular Insights into SO2 Absorption by [EMIM][Cl]-Based Deep Eutectic Solvents, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c04639

    8073 Paulo Gabriel de Lima, Rafael Giordano Viegas, Osmair Vital de Oliveira, Computational studies of the encapsulation of ibuprofen and paracetamol into cucurbit[7]uril, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21003236

    8074 Sebastian Kaufmann, Ralf K?ppe, A square planar silylene nickel four-membered ring, Dalton Trans. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/dt/d1dt02846d

    8075 Qiwen Liu, Dezhi Yang, Ting Chen, et al., Insights into the Solubility and Structural Features of Four Praziquantel Cocrystals, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00785

    8076 P.Sangeetha, S.Mullainathan, L.Rajasekaran, et al., Electronic properties of solvents (Water, Benzene, Ethanol) using IEFPCM model, Spectroscopic Exploration with drug likeness and assessment of molecular docking on 1-Octanesulfonic Acid Sodium Salt, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221024442

    8077 Marija M. Petkovi? Benazzouz, Aleksandra A. Raki?, Nemanja P. Tri?ovi?, et al., Supramolecular Perspective of Coordination Effects on Fluorine Interactions, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00584

    8078 Omar Azougagh, Soumya Essayeh, Nafea Achalhi, et al., New Benzyltriethylammonium/urea Deep Eutectic Solvent: Quantum Calculation and Application to Hyrdoxylethylcellulose Modification, Carbohyd. Polym. (2021) https://www.sciencedirect.com/science/article/pii/S0144861721011243

    8079 S. M. Shankara, A. David Stephen, C. Pitchumani Violet Mary, Validation of crystal structure of 2‐acetamidophenyl acetate: an experimental and theoretical study, J. Biomol. Struct. Dyn. (2021) https://www.tandfonline.com/doi/full/10.1080/07391102.2021.1984310

    8080 Jialing Zhou, Bao Zhang, Yanfang Geng, et al., Gradual chlorination at different positions of D-π-A copolymers based on benzodithiophene and isoindigo for organic solar cells, Mater. Rep. (2021) https://www.sciencedirect.com/science/article/pii/S2666935821001051

    8081 Jyothish Joy, David Danovich, Sason Shaik, Nature of the Trigger Linkage in Explosive Materials Is a Charge-Shift Bond, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02066

    8082 Fu-de Ren, Xiong Cao, Yun-tong Cui, Theoretical Investigation into the Solvent Effect on the Thermal Decomposition of RDX in Tetrahydrofuran, Acetone, Toluene and Benzene, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-900765/v1_covered.pdf?c=1633445579

    8083 Xue-hui Guo, Li-bo Yu, Xue-Li Hao, et al., Theoretical Study of a Two-Photon Fluorescent Probe Based on Nile Red Derivatives with Controllable Fluorescence Wavelength and Water Solubility, J. Chem. Inf. Model. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.1c00635

    8084 Muhammad Khalid, Muhammad Usman Khan, Eisha-tul -Razia, et al., Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds, Sci. Rep., 11, 19931 (2021) https://www.nature.com/articles/s41598-021-99254-4

    8085 Alexander V.Belyakov, Vitalii A.Losev, Anatolii N.Rykov, et al., Combined gas-phase electron diffraction and coupled cluster determination of the molecular structure of 3,4-dinitrofurazan - a propellant ingredient, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S002228602101797X

    8086 Faizan Ullah, Khurshid Ayub, Mazhar Amjad Gilani, et al., C10F as a potential anode material for alkali-ion batteries; a quantum chemical approach, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21003285

    8087 Yumiao Ma, Cationic yet Stronger Donor: A Surprising Partner Effect and the Partner Strategy in Accelerating a Pincer-Co Catalyzed Nitrile Hydroboration Reaction, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/615eb4bbbe1074cb8f94acac

    8088 Neelam Chetry, Th. Gomti Devi, T. Karlo, Synthesis and characterization of metal complex amino acid using spectroscopic methods and theoretical calculation, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021017981 (Multiwfn was not properly cited!)

    8089 Wei Wang, Haipei Shao, Shuangxi Zhou, et al., Rapid Removal of Perfluoroalkanesulfonates from Water by β-Cyclodextrin Covalent Organic Frameworks, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c14043

    8090 Jinyu Gao, Zekun Liu, Michael J. Bentel, et al., Defluorination of Omega-Hydroperfluorocarboxylates (ω-HPFCAs): Distinct Reactivities from Perfluoro and Fluorotelomeric Carboxylates, Environ. Sci. Technol. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c04429

    8091 Mingzhu Sheng, Filippo Silvestrini, Malgorzata Biczysko, Cristina Puzzarini, Structural and Vibrational Properties of Amino Acids from Composite Schemes and Double-Hybrid DFT: Hydrogen Bonding in Serine as a Test Case, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c06993

    8092 Zhefu Li, HYDRATED PROTON STRUCTURE AND TRANSPORT IN COMPLEX HETEROGENEOUS SYSTEMS, PhD dissertation of THE UNIVERSITY OF CHICAGO (2021) https://knowledge.uchicago.edu/record/3345/files/Li_uchicago_0330D_15874.pdf

    8093 Muhammad Yasir Mehboob, Riaz Hussain, Zobia Irshad, et al., Designing and Encapsulation of Inorganic Al12N12 Nanoclusters with Be, Mg, and Ca Metals for Efficient Hydrogen Adsorption: A Step Forward Towards Hydrogen Storage Materials, J. Comput. Biophys. Chem. (2021) https://www.worldscientific.com/doi/abs/10.1142/S2737416521500411

    8094 Hua-Hong Zhang, Shui-Xing Wu, Yu-Qi Wang, et al., Mechanochromic luminescent property and anti-counterfeiting application of AIE-active cyclometalated platinum(II) complexes featuring a fused five-six-membered metallacycle, Dyes Pigments, 197, 109857 (2022) https://www.sciencedirect.com/science/article/pii/S0143720821007233

    8095 Wenwen Ma, Shu Xing, Jiaqi Liu, et al., A novel phenoxazine-Meldrum's acid D-π-A fluorescent sensor for “turn-on” detecting hydrazine and its applications to practical samples analysis, plant and animal imaging, Sens. Actuat. B (2021) https://www.sciencedirect.com/science/article/pii/S0925400521014180

    8096 Ruipeng Li, Yuepeng Wang, Yanfei Zhao, et al., Hydrogen-Bonding-Mediated Selective Hydrogenation of Aromatic Ketones over Pd/C in Ionic Liquids at Room Temperature, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c04876

    8097 Zi-Rong Ye, Qun-Yan Wu, Cong-Zhi Wang, et al., Theoretical Insights into the Separation of Am(III)/Eu(III) by Hydrophilic Sulfonated Ligands, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c02256

    8098 Zaid Husham Al-Sawaff, Serap Senturk Dalgic, Fatma Kandemirli, Theoretical study of the adsorption of BMSF-BENZ drug for osteoporosis disease treatment on Al-doped carbon nanotubes (Al-CNT) as a drug delivery vehicle, Eur. J. Chem., 12, 314 (2021) https://www.eurjchem.com/index.php/eurjchem/article/view/2143

    8099 Kongyou Wu, Kungang Chai, Liqin Zhou, et al., Cellulose based hyper-crosslinked polymer for efficiently recovering valuable materials from PO/SM wastewater, Int. J. Biol. Macromol. (2021) https://www.sciencedirect.com/science/article/pii/S0141813021021851 (Multiwfn was not properly cited!)

    8100 Yunxia Wang, Lulu Song, Guangguo Wang, et al., Structure analysis of aqueous Mg(NO3)2 solutions, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/pii/S1386142521010556

    8101 Lu Lin, Jun Zhu, Antiaromaticity-Promoted Radical Stability in α-Methyl Heterocyclics, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02050

    8102 Maryam F. Abdollahi, Yuming Zhao, Structural Tuning of Curved TTFAQ-AQ as a Redox-Active Supramolecular Partner for C70 Fullerene, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c01633

    8103 S.G. Mohammed Hussain, R. Kumar, M.Mohamed Naseer Ali, D.Sankara, V.Kannappan, Unravelling the non-covalent interactions in certain n-propyl amine – ether systems through acoustic and DFT studies at 303.15 K, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221025319

    8104 Yi Zhao, Yongxin Huang, Feng Wu, et al., High-Performance Aqueous Zinc Batteries Based on Organic/Organic Cathodes Integrating Multi-Redox Centers, Adv. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.202106469 (Multiwfn was not properly cited!)

    8105 Wenyan Li, Shen Chao, Yumei Li, et al., Dual-layered composite nanofiber membrane with Cu-BTC-modified electrospun nanofibers and biopolymeric nanofibers for the removal of uremic toxins and its application in fhemodialysis, J. Membrane Sci., 642, 119964 (2022) https://www.sciencedirect.com/science/article/pii/S0376738821009078

    8106 Ning zhang, Jianfeng Tang, Qiongqiong Luo, et al., Insights of theoretical calculations and solubility equilibrium measurements into Ca2+-fluoride complexation and their dissociation behaviors in aqueous solutions: Implication for the association constant measured by fluoride ion selective electrodes, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02087k/

    8107 Maham Salim, Mahira Rafiq, Yaser A. El-Badry, et al., Tuning the optoelectronic properties of ZOPTAN core-based derivatives by varying acceptors to increase efficiency of organic solar cell, J. Mol. Model., 27, 316 (2021) https://link.springer.com/article/10.1007/s00894-021-04922-x

    8108 Alexander C. Marwitz, Aaron D. Nicholas, Leticia M. Breuer, et al., Harnessing Bismuth Coordination Chemistry to Achieve Bright, Long-Lived Organic Phosphorescence, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c02748

    8109 Yongfeng Liu, Long Wang, Guijun Bi, et al., Analysis of the combustion mechanism of diesel surrogate fuel under CO2/O2 atmosphere, Fuel, 309, 122223 (2022) https://www.sciencedirect.com/science/article/pii/S0016236121020986

    8110 Muhammad Khalid, Momina, Muhammad Imranm, et al., et al., Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells, Sci. Rep., 11, 20320 (2021) https://www.nature.com/articles/s41598-021-99308-7

    8111 Zaid Al-Sawaff, Fatma Kandemirli, Serap Senturk Dalgic, Silicon-Doped Nanotube (Si-CNT) as Drug Delivery Nanocarrier for Osteoporosis Drug: Quantum Chemical Study, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-965575/v1_covered.pdf?c=1634068253

    8112 Xiao Tian, Xiaoxu Bo, Yihong Ding, All-nitrogen spiropentadiene-N5+, J. Chem. Phys. (2021) https://aip.scitation.org/doi/abs/10.1063/5.0070369

    8113 Qijuan Xiong, Yan Wang, Liru Zheng, et al., Zn(II) complexes based on functional organic ligands: Two-photon activity, theoretical calculation and bioimaging, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/pii/S0143720821007440

    8114 Manlin Zhao, Huanhuan Zhang, Yuguang Ma, Enhanced Long-Term Stability of Organic Electrode Materials by a Trap Filler Strategy, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c14286

    8115 Yunbo Li, Benguo Liu, Mengmeng Yu, Sheng Geng, High-efficiency formation mechanism of mangiferin/γ-cyclodextrin complex, Food Sci. Technol. Res., 27, 735 (2021) https://www.jstage.jst.go.jp/article/fstr/27/5/27_735/_article

    8116 He Zhao, Ching-Hua Huang, Chen Zhong, et al., Enhanced formation of trihalomethane disinfection byproducts from halobenzoquinones under combined UV/chlorine conditions, Front. Environ. Sci. Eng., 16, 76 (2022) https://link.springer.com/article/10.1007/s11783-021-1510-7

    8117 Sofian Gatfaoui, Noureddine Issaoui, Silvia Antonia Brandán, Deciphering non-covalent interactions of 1,3-Benzenedimethanaminium bis(trioxonitrate): Synthesis, empirical and computational study, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021018469

    8118 Hakan Usta, Bunyemin Cosut, Fahri Alkan, Understanding and Tailoring Excited State Properties in Solution-Processable Oligo(p-phenyleneethynylene)s: Highly Fluorescent Hybridized Local and Charge Transfer Character via Experiment and Theory, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c07165

    8119 Leping Wei, Xin Deng, Xiaohui Yu, et al., Double π-Extended Helicene Derivatives Containing Pentagonal Rings: Synthesis, Crystal Analyses, and Photophysics, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c00989

    8120 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Intermolecular Interactions between Serine and C60, C59Si, and C59Ge: a DFT Study, Silicon (2021) https://link.springer.com/article/10.1007/s12633-021-01408-6

    8121 Meenakshi Bhatia, Ashwani Kumar, Vikas Verma, Formulation, Optimization, in Vitro and in Vivo Investigation of Ketoprofen - Fumaric Acid Co-crystal for the Solubility Enhancement of Ketoprofen, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-905168/v1/40be8826-5600-4870-b311-24714176e280.pdf?c=1634049662

    8122 Ling Di, Yang Xing, Zhanxu Yang, Zhengqiang Xia, Ultrabright AIE of Ir(III) complexes achieving expeditious monitoring of oxygen and high-definition development of latent fingerprints, Sens. Actuat. B, 350, 130894 (2022) https://www.sciencedirect.com/science/article/pii/S0925400521014623

    8123 Kandasamy Saravanan, Srinivasan Sugarthi, Suresh Suganya, Poomani Kumaradhas, Probing the intermolecular interactions, binding affinity, charge density distribution and dynamics of silibinin in dual targets AChE and BACE1: QTAIM and molecular dynamics perspective, J. Biomol. Struct. Dyn. (2021) https://www.tandfonline.com/doi/abs/10.1080/07391102.2021.1977699 (Multiwfn was not properly cited!)

    8124 Liliang Wang, Guorong Zhen, Yinhuan Li, et al., Unique Digoldgermanes: Structural Characteristics, Dynamic Behaviour and Distinctive Reactions, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-929227/v1/c074a5ed-841b-4cf0-804a-9f09c0a6de5e.pdf?c=1634054902

    8125 Sirong Lina, Zheng Peia, Bin Zhang, et al., Herzberg-Teller Vibronic Coupling Effect on the Vibrationally-Resolved Electronic Spectra and Intersystem Crossing Rates of a TADF Emitter: 7-PhQAD, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/61626cbd7d3da5f596f2dba8

    8126 Mengyi Chen, Xiang Sun, Luoyi Huang, Chaojie Wang, Theoretical study on the structure and properties of Remdesivir and its synthetic intermediates, J. Wenzhou Med. Univ., 51, 689 (2021) http://xb.qk.wmu.edu.cn/CN/abstract/abstract2044.shtml

    8127 Yun Yao, Qiang Li, Mengling Lai, et al., Molecular dynamics simulations of the structure and dynamics of aqueous NaCl solutions on extended quartz surfaces featured, J. Appl. Phys., 130, 154701 (2021) https://doi.org/10.1063/5.0062080

    8128 Melek Hajji, Nadeem Abad, Mohamed A. Habib, Computational chemistry methods for modelling non-covalent interactions and chemical reactivity— An overview, J. Ind. Chem. Soc. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0019452221002089

    8129 S. Janani, Hemamalini Rajagopal, S. Muthu, et al., Structural, vibrational, electronic properties, hirshfeld surface analysis topological and molecular docking studies of N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide, Heliyon (2021) https://www.sciencedirect.com/science/article/pii/S2405844021022891

    8130 Xiaofei Wang, Yujie Xiong, Chuan-Kui Wang, Yong Zhou, Influence of Halogen Elements on the Optical Properties of Two-photon Fluorescent Dyes, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/pii/S1386142521010702

    8131 R. Madeira, I. Camps, First-principles calculations of nickel, cadmium, and lead nanoclusters adsorption on single–wall (10,0) boron-nitride nanotube, Appl. Surf. Sci. (2021) https://www.sciencedirect.com/science/article/pii/S0169433221025952

    8132 Xiao-Ping Yang, Hui-Xue Li, Guo-Fang Zuo, et al., The structure and spectroscopic properties of the metallophilic Pt/Pd complexes based on pyridine/pyrazol ligands: A computational investigation, Inorg. Chim. Acta (2021) https://www.sciencedirect.com/science/article/pii/S0020169321004199

    8133 Donglin Li, Luye Sun, Yuanqi Ding, et al., Water-Induced Chiral Separation on a Au(111) Surface, ACS Nano (2021) https://pubs.acs.org/doi/abs/10.1021/acsnano.1c07842

    8134 Bolin Ji, Xiaowen Wang, Shoujia Gong, et al., Locating the Reaction Site of 1,2,3,4-Butanetetracarboxylic Acid Carboxyl and Cellulose Hydroxyl in the Esterification Cross-Linking, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c04718

    8135 Ouahida ZEGHOUAN, Mahesha, Seifeddine SELLAMI, et al., Analysis of structural conformation and supramolecular self-assembly of novel oxalate-bridged tetranuclear Cu(II) complex by combined crystallographic and computational studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021017865

    8136 Lan-Qin Chai, Yong-Mei Chai, Cheng-Guo Li, Ling Zhou, Two mono- and dinuclear Cu (II) complexes derived from 3-ethoxy salicylaldehyde: X-ray structures, spectroscopic, electrochemical, antibacterial activities, Hirshfeld surfaces analyses, and time-dependent density functional theory studies, Appl. Organomet. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6475

    8137 Hadi Kargar, Mehdi Fallah-Mehrjardi, Reza Behjatmanesh-Ardakani, et al., Diverse coordination of isoniazid hydrazone Schiff base ligand towards iron(III): Synthesis, characterization, SC-XRD, HSA, QTAIM, MEP, NCI, NBO and DFT study, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021018172

    8138 Xiaoyi Gao, Xin Li, Siyi Cheng, et al., A novel solid-liquid ‘phase controllable’ biphasic amine absorbent for CO2 capture, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721045083

    8139 Zaid H. Al-Sawaff, Serap Senturk Dalgic, Fatma Kandemirli, et al., DFT study adsorption of Hydroxychloroquine for treatment COVID-19 by Al, Si and Si-C doping on carbon nanotube surface: A drug delivery simulation, ResearchSquare (2021) https://www.researchsquare.com/article/rs-966611/v1

    8140 Hanns M. Weinert, Christoph W?lper, Stephan Schulz, Redox Potentials of Group 13 Metal-Substituted Dipnictenes: A Comparative Cyclic Voltammetry Study, Organomet. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.1c00481

    8141 Soheila Mir, Bahram Yadollahi, Reza Omidyan, Theoretical comparative survey on the structure and electronic properties of first row transition metal substituted Keggin type polyoxometalates, J. Solid State Chem. (2021) https://www.sciencedirect.com/science/article/pii/S002245962100712X

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    8143 Xue-Lian Li, Dong-En Wu, Qiwei Qiao, et al., The isomeric effect on structure and photophysical property of organic fluorescent material: synthesis, structures, and photophysical properties of two novel D–π–π–A prototype fluorescent material, J. Iran. Chem. Soc. (2021) https://link.springer.com/article/10.1007/s13738-021-02418-2

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    8149 Korbinian Liebl, Martin Zachariasm, Tumuc1: A New Accurate DNA Force Field Consistent with High-Level Quantum Chemistry, J. Chem. Theory Comput. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.1c00682

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    8152 Junxia Yang, Yan Zhang, Ruyu Zhu, Ying Xue, Insight into the Mechanism and Regioselectivity of Pd(OAc)2-Catalyzed C–O Bond Activation via a β-O Elimination Approach: A Computational Study, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c05412

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    8170 Shuai Geng, Junying Hu, Jiansheng Yu, et al., Rosin imidazoline as an eco-friendly corrosion inhibitor for the carbon steel in CO2-containing solution and its synergistic effect with thiourea, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021019037

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    8182 Sana Majeed, Shafiq Ur Rehman, Anjum Zia, Javed Iqbal, Tuning the Optoelectronic Properties of Cross Conjugated Small Molecules Using Benzodithiophene As a Core Unit With Favorable Photovoltaic Parameters, ResearchSquare (2021) https://www.researchsquare.com/article/rs-965525/v1

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    8205 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Ab initio investigation for the adsorption of acrolein onto the surface of C60, C59Si, and C59Ge: NBO, QTAIM, and NCI analyses, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01847-2

    8206 Palwasha Khan, Muhammad Jamshaid, Sobia Tabassum, et al., Exploring the Interaction of Ionic Liquids with Al12N12 and Al12P12 Nanocages for Better Electrode-Electrolyte Materials in Super Capacitors, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221025538

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    8210 Amrani Salma, Madi Fatiha, Nouar Leila, Effect of solvent on absorption and emission spectra of 2,2’-Bipyridine and its inclusion complexinto β-cyclodextrin: DFT and TD-DFT study, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X2100339X

    8211 Yanfeng Fang,Yuhua Hou, Hong Yang, et al., Elucidating Effects of Orbital Delocalization on Electrochemiluminescent Efficiency for Carbon Nitrides, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/617819478acf7e9182cf69ad

    8212 Yanjiao Qi, Mingyang Wang, Bo Zhang, et al., Comparative Antibacterial Analysis of the Anthraquinone Compounds Based on the AIM Theory and Molecular Docking Analysis, ResearchSquare (2021) https://www.researchsquare.com/article/rs-988003/v1

    8213 Renyi Wang, Suqin Zhou, Jin Li, et al., Theoretical study on mechanism of decomposition reaction of 1,2,4-triazole derivatives, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1994666

    8214 Jian-Bing Wu, Jia Guo, Lu Zeng, et al., Computational probe for the geometrical structure and spectroscopic properties of Ga2Mgn+ (n = 1–11) clusters, Comput. Theor. Chem., 1206, 113500 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21003583

    8215 Min Zhang, Yuye Li, Tingting Zhu, The Theoretical Investigation of Monohydroxy Flavone:A combined DFT and Molecular Docking Study, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021019451

    8216 Stephanie Montanaro, Piotr Pander, Mark R.J. Elsegood, et al., Simultaneous enhancement of thermally activated delayed fluorescence and photoluminescence quantum yield via homoconjugation, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/617aa2c8ef38c0f8c65dfaae

    8217 Nuno Barbosa, Luca Sagresti, Giuseppe Brancato, Photoinduced Azobenzene-modified DNA Dehybridization: Insights into Local and Cooperativity Effects from a Molecular Dynamics Study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp04032d/

    8218 Morsy A. M. Abu-Youssef, Vratislav Langer, Assem Barakat, et al., Molecular, Supramolecular Structures Combined with Hirshfeld and DFT Studies of Centrosymmetric M(II)-azido {M=Ni(II), Fe(II) or Zn(II)} Complexes of 4-Benzoylpyridine, Symmetry, 13, 2026 (2021) https://www.mdpi.com/2073-8994/13/11/2026/htm

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    8220 Yong-Fang Han, Ning-Ning Zhang, Li Li, et al., Photoinduced electron transfer properties of 4-phenyl-Pyridine-N-Oxide and its coordination compound, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/abs/pii/S014372082100783X

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    8258 Robert J. Ortiz, Jason D. Braun, J. A. Gareth Williams, David E. Herbert, Brightly Luminescent Platinum Complexes of N∧C–∧N Ligands Forming Six-Membered Chelate Rings: Offsetting Deleterious Ring Size Effects Using Site-Selective Benzannulation, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c02551

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    8303 Ria Sinha Roy, Avik Ghosh, Tamalika Ash, Soumadip Banerjee, Abhijit Das, Unravelling the Effect of Complexant Number on Remarkably High Static and Dynamic Second Hyperpolarizability of Aziridine Based Diffuse Electron Systems: A Theoretical Study, ResearchSquare (2021) https://www.researchsquare.com/article/rs-1003297/v1

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    8318 Anchong Zhao, Xiulan Wu, Xin Jiang, et al., Unveiling the mechanisms of organic room temperature phospho-rescence in various surrounding environments: a computational study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp03010h

    8319 Ruihan Xiong, Xiaoting Wei, Wei Jiang, et al., Photodegradation of chloramphenicol in micro-polluted water using a circulatory thin-layer inclined plate reactor, Chemosphere (2021) https://www.sciencedirect.com/science/article/pii/S0045653521033555

    8320 Takefumi Yoshida, Ahmed Shabana, Haitao Zhang, et al., Insight into the Gd–Pt Bond: Slow Magnetic Relaxation of a Heterometallic Gd–Pt Complex, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/618b779dda150690dd9cc86b

    8321 Shu Mei, Wu Shao, Shucheng Huang, et al., Novel D–A?π–A Organic Dyes with Phenoxazine as a Donor Unit for Dye-Sensitized Solar Cells: The Effect of an Ethynyl Group on Performance, Energy Fuels (2021) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.1c02955

    8322 Ankit Pandeya, Ling Yang, Olaniyi Alegun, Biotinylation as a tool to enhance the uptake of small molecules in Gram-negative bacteria, PLOS ONE (2021) https://journals.plos.org/plosone/article%3Fid%3D10.1371/journal.pone.0260023

    8323 Li Zhang, Hongcen Zheng, Yonghai Gan, et al., An all-in-one approach for synthesis and functionalization of nano colloidal gold with acetylacetone, Nanotechnology (2021) https://iopscience.iop.org/article/10.1088/1361-6528/ac38e7/meta (Multiwfn was not properly cited!)

    8324 Mariya V. Grudova, Victor N. Khrustalev, Alexey S. Kubasov, et al., Adducts of 2-Pyridylselenenyl Halides and Nitriles as Novel Supramolecular Building Blocks: Four-Center Se···N Chalcogen Bonding versus Other Weak Interactions, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00954

    8325 Yajuan Qu, Yigang Liu, Hongru Zhang, et al., Application of Imidazolium-based Polyionic Liquids to Separate the 1,3,5-Trioxane-Water/Ethanol-Water System Based on Experimental Verification and Molecular Mechanism Analysis, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S016773222102804X

    8326 Sarvesh Kumar Pandey, Novel and Polynuclear K- and Na-Based Superalkali Hydroxides as Superbases Better Than Li-Related Species and Their Enhanced Properties: An Ab Initio Exploration, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c04395

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    8330 Yiyang Bo, Wanbao Wu, Ruitian Guo, et al., Bipyridine Carboxylic Acid as a High-Performance Anode Material for Lithium- and Sodium-Ion Batteries, Electrochim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0013468621019125

    8331 Xiaoyun Liu, Lili Yang, Minxiang Wang, et al., Insights into the Formation and Profile of Chlorinated Polycyclic Aromatic Hydrocarbons during Chlorobenzene and Chloroethylene Manufacturing Processes, Environ. Sci. Technol. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c05688

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    8344 Yuechao Cao, Xuxing Wan, Wei Li, et al., Revealing the Dissolution Behavior of trans-p-Methoxycinnamic acid in 12 Organic Solvents by Parametric model and Molecular Simulation, J. Chem. Thermodyn. (2021) https://www.sciencedirect.com/science/article/pii/S0021961421002974

    8345 Zhilin Zhang, Heng Ding, Yan Li, et al., Nitrogen-doped biochar encapsulated Fe/Mn nanoparticles as cost-effective catalysts for heterogeneous activation of peroxymonosulfate towards the degradation of bisphenol-A: Mechanism insight and performance assessment, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/pii/S1383586621018414

    8346 Jeremy Patrick Bard, Systematic Synthesis and Characterization of the 2-λ5-Phosphaquinolin-2-One Scaffold Towards Their Optimization and Application, PhD dissertation of University of Oregon (2021) https://www.proquest.com/openview/54a82a0950cfb04ed43b5c982e068152/1%3Fpq-origsite%3Dgscholar%26cbl%3D18750%26diss%3Dy

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    8348 Marziya Rizvi, Husnu Gerengi, Preeti Gupta, Experimental Methods of Corrosion Inhibition Assessment, ACS Symposium Series, Vol. 1403 (2021) https://pubs.acs.org/doi/abs/10.1021/bk-2021-1403.ch004

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    8350 Quanjiang Li, Shenghui Chen, Li Wang, Intra-Molecular Electrical Field Regulated Nonlinear Catalyst Charge Transfer in the Organic Conjugated Molecular System, Catalysts (2021) https://www.mdpi.com/2073-4344/11/11/1375

    8351 Pengcheng Yao, Lyujun Chen, Yongming Zhang, et al., The pre-oxidation kinetics and mechanism of sulfapyridine for biodegradability improvement, J. Clean. Prod., 329, 129698 (2021) https://www.sciencedirect.com/science/article/pii/S0959652621038750

    8352 Sara Rozas, Noor Alomari, Santiago Aparicio, Mert Atilhan, Nanoscopic Study on Carvone-Terpene Based Natural Deep Eutectic Solvents, J. Chem. Phys. (2021) https://aip.scitation.org/doi/abs/10.1063/5.0074823

    8353 Yazhou Li, Xuhui Lin, Fang Ma, Yirong Mo, Computational Study of CO2 Reduction Catalyzed by Iron(I) Complex at Different Spin States: Cooperativity of Hydrogen Bonding and Auxiliary Group Effect, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c04758

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    8356 Shunqi Dong, Yongze Liu, Li Feng, Liqiu Zhang, Oxidation of pyrazolone pharmaceuticals by peracetic acid: Kinetics, mechanism and genetic toxicity variations, Chemosphere (2021) https://www.sciencedirect.com/science/article/pii/S0045653521034196

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    8369 Rongji Zhu, Xi Chen, Na Shu, et al., Computational Study of Photochemical Relaxation Pathways of Platinum(II) Complexes, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c07017

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    8373 Dmitriy F. Mertsalov, Rosa M. Gomila, Vladimir P. Zaytsev, et al. On the Importance of Halogen Bonding Interactions in Two X-ray Structures Containing All Four (F, Cl, Br, I) Halogen Atoms, Crystals, 11, 1406 (2021) https://www.mdpi.com/2073-4352/11/11/1406/htm

    8374 Kongqi Chen, Ganggang Li, Han Zhang, et al., Construction of sublimable pure organic ionic material with high solid luminescence efficiency based on anion-π+ interactions tuning strategy, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721052207 (Multiwfn was not properly cited!)

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    8378 Tuncay Karakurt, Muharrem Din?er, Alaaddin Cukurovali, Ibrahim Yilmaz, Quantum Chemical Calculations of 5-Diethylamino-2-{[4-(3-Methyl-3-Phenyl-Cyclobutyl)-Thiazol-2-yl]-Hydrazonomethyl}-Phenol Single Crystal Containing Heteroatoms, Polycycl. Aromat. Comp. (2021) https://www.tandfonline.com/doi/abs/10.1080/10406638.2021.2004173

    8379 Jinfeng Zhong, Yifei Li, Xiaoli Qin, et al., Improving the freeze-thaw stability of emulsions via combing phosphatidylcholine and modified starch: A combined experimental and computational study, Int. J. Food Sci. Technol. (2021) https://ifst.onlinelibrary.wiley.com/doi/abs/10.1111/ijfs.15468

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    8381 Ruyi Jin, Yibao Fan, Yujun Ruan, et al., Application of MOE Software in Teaching of Molecular Docking, Chin. J. Chem. Edu. (2021) http://www.hxjy.chemsoc.org.cn/CN/abstract/abstract13014.shtml

    8382 De-Jing Li, Qiao-hong Li, Zhi-Gang Gu, Jian Zhang, Oriented Assembly of 2D Metal-Pyridylporphyrinic Framework Films for Giant Nonlinear Optical Limiting, Nano Lett. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.nanolett.1c03655

    8383 Xin Bai, Man Li, Jinlun Li, et al., Graphitic Carbon Nitride Codoped with Sulfur and Yttrium for Efficient Visible-Light Photocatalytic Performance, ACS Appl. Energy Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaem.1c03057

    8384 Jiao Liu, De-Guang Liu, Wan Nie, et al., Mechanistic study on the regioselective Ni-catalyzed methylation-alkenylation of alkyne with AlMe3 and allylic alcohol, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/qo/d1qo01580j

    8385 Hui-Qing Yang, Zhao-Xu Chen, Theoretical Studies on Bimetallic Salen Complexes Catalyzed Epoxide Hydration: Effects of Metal Centers, Substrates, and Ligands, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c07707

    8386 Duy Quang Dao, Dinh Hieu Truong, Thi Le Anh Nguyen, et al., Insight into SERS Chemical Enhancement Mechanism of Fungicide Thiram Adsorbed on Silver Nanoparticles, J. Clust. Sci. (2021) https://link.springer.com/article/10.1007/s10876-021-02197-z

    8387 Qinyue Wu, Yan Zhang, Min-hua Cui, et al., Pyrolyzing pharmaceutical sludge to biochar as an efficient adsorbent for deep removal of fluoroquinolone antibiotics from pharmaceutical wastewater: performance and mechanism, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421027679

    8388 Linmin Zou, Song Guo, Hongying Lv, et al., Molecular design for organic luminogens with efficient emission in solution and solid-state, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/abs/pii/S014372082100824X

    8389 Safa Teka, Melek Hajji, Achref Jebnouni, et al., Non-covalent assembly of β-iminoamine-chlorocobaltate(II) hybrid material: Molecular structure, computational simulations and antimicrobial activity, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021020883

    8390 Ben-Chao Zhu, Ping-Ji Deng, Lu Zeng, Jia Guo, Computational exploration of gallium-doped neutral and anionic magnesium nanocluster materials: Ga2Mgnq (n = 1–11; q=0, ?1) nanocluster’s properties based on DFT, Mater. Today Commun., 29, 103004 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352492821009892

    8391 A. D. Fedorenko, I. S. Fomenko, M. I. Gongola, et al., CRYSTAL STRUCTURE AND X-RAY CRYSTALLOGRAPHIC ANALYSIS OF THE BINUCLEAR CLUSTER THIOCYANATE COMPLEX OF NIOBIUM(IV), J. Struct. Chem., 62, 1531 (2021) https://link.springer.com/article/10.1134/S0022476621100073

    8392 Lianne Hei-Yin Lo, Man-Chung Tang, Shiu-Lun Lai, et al., Incorporation of Fluorene and Its Heterocyclic Spiro Derivatives To Realize High-Performance and Stable Sky-Blue-Emitting Arylgold(III) Complexes, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c15891

    8393 Hui Liu, Hao Chen, Xiaofeng Xie, et al., Low-temperature Hg0 abatement by ionic liquid based on weak interaction, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421028053

    8394 Xiaomin Qiu, Yajuan Qu, Mengjing Zhou, et al., Comparison of Deep Eutectic Solvents and Organic Solvent Effects on the Separation of Ternary Azeotropes by the Experimental Study and Molecular Simulation, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c06379

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    8396 Hao Liang, Guoxun Zhu, Xiaoyun Pu, Liqin Qiu, Copper-Catalyzed Enantioselective C–H Arylation between 2-Arylindoles and Hypervalent Iodine Reagents, Org. Lett. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.1c03596

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    8402 Jiawei Wen, Pengge Ning, Zhi Sun, et al., Quantitative tuning of ionic metal species for ultra-selective metal solvent extraction toward high-purity vanadium products, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421027254

    8403 Qibo Wang, Tianhua Wang, Kai Xu, et al., Preparation, structure analysis and performance characterization of a novel organic second-order nonlinear optical crystal DOBT, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021020949

    8404 Tian Lu, Qinxue Chen, Independent gradient model based on Hirshfeld partition (IGMH): A new method for visual study of interactions in chemical systems, ChemRxiv (2021) http://doi.org/10.26434/chemrxiv-2021-628vh

    8405 Shiliang Chen, Zhijing Wu, Qiujin Fan, Jiachi Huang, Graphene-oxide-bacterial-cellulose nanohybrid gives a “substrate-driven enhancement” effect to catalytic activity of phthalocyanine, Cellulose (2021) https://link.springer.com/article/10.1007/s10570-021-04336-1

    8406 Jihua Wang, Wenyue Dong, Zhenjun Si, et al., Synthesis and enhanced nonlinear optical performance of phthalocyanine indium polymers with electron-donating group porphyrin by efficient energy transfer, Dyes Pigments, 198, 109985 (2022) https://www.sciencedirect.com/science/article/pii/S0143720821008512

    8407 Changjiao Shang, Yunjian Cao, Chaofan Sun, Yuanzuo Li, Unveiling the influence of atomic electronegativity on the double ESIPT processes of uralenol: A theoretical study, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521012373

    8408 Tian-Ci Wang, Ling Zhu, Shiwei Luo, et al., Palladium-Catalyzed Enantioselective C(sp3)–H/C(sp3)–H Umpolung Coupling of N-Allylimine and α-Aryl Ketones, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c10721

    8409 Shideng Yuan, Heng Zhang, Xueyu Wang, et al., Molecular insights into the uptake of SiO2 nanoparticles on phospholipid membrane: Effect of surface properties and particle size, Colloid Surface B, 210, 112250 (2022) https://www.sciencedirect.com/science/article/pii/S0927776521006962

    8410 Naila Naeem, Rao Aqil Shehzad, Muhammad Ans, et al., Dopant Free Triphenylamine (TPA) Based Hole Transport Materials with Excellent Photovoltaic properties for High-Performance Perovskite Solar Cells, Energy Technol.-Ger. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/ente.202100838

    8411 Qianzhen Shao, Yaoyukun Jiang, Zhongyue J. Yang, EnzyHTP: A High-Throughput Computational Platform for Enzyme Modeling, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/619dc25da12923d5f64c1383

    8412 Wan-Wan Yao, Yin Qian, Xuan-Rong Chen, Xiao-Ming Ren, A blockwall-type layered bis(dithiolato)nickelate radical salt exhibiting high-κ and two-dimensional antiferromagnetic coupling feature, Chin. J. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202100710

    8413 Xue Lia, Yin Zhanga, Hongping Li, et al., Synthesis of asymmetric [bis(imidazolyl)-BH2]+-cation-based ionic liquids as potential rocket fuels, RSC Adv., 11, 38040 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra07149a

    8414 Francesco Rodella, Rishabh Saxena, Sergey Bagnich, et al., Low efficiency roll-off blue TADF OLEDs employing a novel acridine–pyrimidine based high triplet energy host, J. Mater. Chem. C (2021) https://pubs.rsc.org/en/content/articlehtml/2021/tc/d1tc03598c

    8415 Julian P. Schroers, Max N. Kliemann, John M. A. Kollath, Michael E. Tauchert, How Cationic Metalloligands Affect the Coordination of Lewis Basic Ligands in RhI Complexes, Organometallics (2021) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.1c00449

    8416 Xiaofang Zeng, Xinrui Miao, Yi Wang, et al., Solvent Co-adsorption Changing the Type of Halogen-Based Bonds Associated with the Position of Bromine Substituents Revealed by Scanning Tunneling Microscopy, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c07870

    8417 Ryan J. MacDonell, Serguei Patchkovskii, Michael S. Schuurman, A comparison of partial atomic charges for electronically excited states, Arxiv (2021) https://arxiv.org/pdf/2111.12208.pdf

    8418 Jingyang Zhang, Yumiao Ma, Ke Qiu, et al., Elucidating the Selectivity of Dyotropic Rearrangements of β-Lactones: A Computational Survey, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo01591e/

    8419 Anthuan Ferino-Pérez, Fritz-Line Vélayoudom, Lyonel Belia, et al., In silico development of new PET radiopharmaceuticals from mTOR inhibitors, J. Mol. Graph. Model., 111, 108057 (2022) https://www.sciencedirect.com/science/article/pii/S109332632100228X (Multiwfn was not properly cited!)

    8420 Zhaofeng Yang, Zhenzhu Cao, Rehana Bano, et al., A systematic investigation of structural growth patterns and electronic properties of [LuGen]+/0 and [Gen+1]+/0 (n = 1–17) nanoalloy clusters, Mater. Today Commun., 30, 103018 (2022) https://www.sciencedirect.com/science/article/pii/S2352492821010035

    8421 Ruiyuan Liu, Shuyan Yang, Yuqiang Ding, Dasha Xia, Study on Thermodynamic property of Pyrrolylaldiminate Dialkyl-aluminum (Methyl- and Ethyl- substituted) Complexes, J. Organomet. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S0022328X21005131

    8422 Jinzhi Cui, Shaokang Cai, Shurong Zhang, et al., Degradation of a non-oxidizing biocide in circulating cooling water using UV/persulfate: Kinetics, pathways, and cytotoxicity, Chemosphere (2021) https://www.sciencedirect.com/science/article/pii/S0045653521035360 (Multiwfn was not properly cited!)

    8423 Tianyun Jin, Pinglin Li, Cili Wang, et al., Jellynolide A, pokepola esters, and sponalisolides from the aquaculture sponge Spongia officinalis L, Phytochem., 194, 113006 (2022) https://www.sciencedirect.com/science/article/pii/S0031942221003551

    8424 Yi Kong, Zhe Cui, Shaoguang Wang, et al., 基于煤氣化廢水處理流程萃取劑選擇的量子力學計算, J. Qingdao Univ. Sci. Technol. (Nat. Sci. Ed.), 42, 39 (2021) http://doi.org/10.16351/j.1672-6987.2021.01.006

    8425 Zhangrong Lou, Jinfeng Zhao, Debin Ji, Theoretical insights into the excited state processes of a novel fluorescent probe for thiophenol with large stokes shift, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/pii/S1010603021005591

    8426 Fei Deng, Dongsheng Sun, Shixu Yang, et al., Comparison of Rhodamine 6G, Rhodamine B and Rhodamine 101 Spirolactam Based Fluorescent Probes: A Case of pH Detection, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/pii/S1386142521012397

    8427 Yujing Zhang, Xiaoqin Nie, Faqin Dong, et al., Polyamine-modified polyacrylonitrile fibers for efficient removal of U(VI) from real fluorine-contained low-level radioactive wastewater, J. Water Proc. Eng., 45, 102452 (2022) https://www.sciencedirect.com/science/article/pii/S2214714421005390 (Multiwfn was not properly cited!)

    8428 Yuan Tao, Bowen Yan, Nana Zhang, et al., Do non-thermal effects exist in microwave heating of glucose aqueous solutions? Evidence from molecular dynamics simulations, Food Chem. (2021) https://www.sciencedirect.com/science/article/pii/S0308814621026832

    8429 Orestis George Ziogos, Adam Kubas, Zdenek Futera, et al., HAB79: A New Molecular Dataset for Benchmarking DFT and DFTB Electronic Couplings Against High-Level Ab-initio Calculations, J. Chem. Phys. (2021) https://aip.scitation.org/doi/abs/10.1063/5.0076010

    8430 Raghubeer S. Bangari, Anshul Yadav, Prachi Awasthi, Niraj Sinha, Experimental and Theoretical Analysis of Simultaneous Removal of Methylene Blue and Tetracycline using Boron Nitride Nanosheets as Adsorbents, Colloid. Surface A (2021) https://www.sciencedirect.com/science/article/pii/S0927775721018124

    8431 Dan Fan, Li Chen, Changwei Wang, et al., Inter-anion chalcogen bonds: Are they anti-electrostatic in nature? J. Chem. Phys. (2021) https://aip.scitation.org/doi/abs/10.1063/5.0076872

    8432 Zidan Zhang, Dachey Lin, Venkat Ganesan, Mechanisms of ion transport in lithium salt-doped polymeric ionic liquid electrolytes at higher salt concentrations, J. Poly. Sci. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/pol.20210737

    8433 Liang Xie, Wei Zhou, Zhibin Qu, et al., Understanding the activity origin of oxygen-doped carbon materials in catalyzing the two-electron oxygen reduction reaction towards hydrogen peroxide generation, J. Coll. Interf. Sci. (2021) https://www.sciencedirect.com/science/article/pii/S0021979721020543

    8434 Chenghong Qiang, Nan Li, Shixiang Zuo, et al., Microwave-assisted synthesis of RuTe2/black TiO2 photocatalyst for enhanced diclofenac degradation: Performance, mechanistic investigation and intermediates analysis, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/pii/S1383586621019195

    8435 Ze-jun Liu, Jin-quan Wan, Zhi-cheng Yan, et al., Efficient removal of ciprofloxacin by heterogeneous electro-Fenton using natural air–cathode, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721053419

    8436 Yan Wang, Lun Cai, Shichao Du, et al., Solid-liquid equilibrium of ropivacaine in fourteen organic solvents: An experimental and molecular simulation study, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221028889

    8437 Xuan Meng, Liying Song, Haiyun Han, et al., A novel mechanism of intramolecular proton transfer in the excited state of 3-hydroxy-4H-benzochromone derivatives: A new explanation at the theoretical level, J. Photochem. Photobiol. A, 425, 113690 (2022) https://www.sciencedirect.com/science/article/pii/S101060302100558X

    8438 Joselitode Oliveira Neto, Márcia Machado Marinho, Jo?o Alisonde Moraes Silveira, et al., Synthesis and potential vasorelaxant effect of a novel ruthenium-based nitro complex, J. Inorg. Biochem. (2021) https://www.sciencedirect.com/science/article/pii/S0162013421003135

    8439 Mwadham M.Kabanda, Indra Bahadur, A DFT and MP2 mechanistic and kinetic study on hypohalogenation reaction of cysteine and N-acetylcysteine in aqueous solution, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221029160

    8440 Ning Wang, Lin He, Xiaomin Sun, et al., The transformation of Benzophenone-3 in natural waters and AOPs: the roles of reactive oxygen species and potential environmental risks of products, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421029101

    8441 Hongyi Pan, Siming Nie, Zelin Wang, et al., Ultrasound-assisted extraction of phytochemicals from Cili leaves with a novel CO2-responsive surfactant-aqueous and extraction mechanism, Ind. Crop. Prod., 175, 114241 (2022) https://www.sciencedirect.com/science/article/pii/S0926669021010062 (Multiwfn was not properly cited!)

    8442 Xiao Zhu, Liqiang Zhang, Tao Wang, et al., An updated study on NO catalytic oxidation over activated carbon: The effect of pore structure and a dual-site mechanism, Fuel (2021) https://www.sciencedirect.com/science/article/pii/S0016236121024947

    8443 A. Dhandapani, S. Veeramanikandan, Raju Suresh Kumar, et al., Synthesis, in vitro and in silico antitumor evaluation of 3-(2,6-dichlorophenyl)-1,5-diphenylpentane-1,5?dione: Structure, spectroscopic, RDG, Hirshfeld and DFT based analyses, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021021220

    8444 Qiang Guo, Jincheng Zhang, Xiaoyu Li, et al., Photophysical and electrochemical properties of alternating copolymers consisting of 3,4-ethylenedioxythiophene and 4,4′-diphenylamine/3,6-carbazole, Polym.-Plast. Tech. Mat. (2021) https://www.tandfonline.com/doi/abs/10.1080/25740881.2021.2005095

    8445 Mouna Harzallah, Mouna Medimagh, Noureddine Issaoui, et al., Synthesis, X-ray crystal structure, Hirshfeld surface analysis, DFT, AIM, ELF, RDG and molecular docking studies of bis[4-(dimethylamino)pyridinium]di-μ-chlorido-bis[dichloridomercurate(II)], J. Coord. Chem. (2021) https://www.tandfonline.com/doi/abs/10.1080/00958972.2021.2006649

    8446 Qiao Chen, Xinyu Chen, Yanning Han, et al., Multistimuli-Responsive Fluorescent Switches Based on Reversible Decomposition and Regeneration of charge-transfer Complexes, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01208

    8447 Ruyi Zhao, Guodong Liu, Guohua Wei, et al., Analysis of SO2 Physisorption by Edge-Functionalized Nanoporous Carbons Using Grand Canonical Monte Carlo Methods and Density Functional Theory: Implications for SO2 Removal, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c05000

    8448 Shuangfei Zhu, Wei Yang, Qiang Gan, Changgen Feng, Comparative Quantum Chemistry Study on the Unimolecular Decomposition Channels of Pyrazole and Imidazole Energetic Materials, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c08274

    8449 Hongqing Zhu, Yilong Zhang, Lintao Hu, et al., Dynamic Simulation Based on a Simplified Model of 1/3 Coking Coal Molecule and Its Formation Characteristics of Hydration Films, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c03345

    8450 Dong-En Wu, Qin-Yuan Yin, Qing-Hui Guo, Position of Biphenyl Group Turning The Structure and Photophysical Property of D-π-π-A Prototype Fluorescent Material, Research Square (2021) https://www.researchsquare.com/article/rs-1084454/v1

    8451 Jiaojiao Hao, Yang Yang, Theoretical Investigation of the Excited-State Dynamics Mechanism of the Asymmetric Two-Way Proton Transfer Molecule BTHMB, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c05530

    8452 Luis Gutiérrez-Arzaluz, Issatay Nadinov, George Healing, et al., Ultrafast Aggregation-Induced Tunable Emission Enhancement in a Benzothiadiazole-Based Fluorescent Metal–Organic Framework Linker, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c08889 (Multiwfn was not properly cited!)

    8453 Steve Scheiner, On the Ability of Nitrogen to Serve as an Electron Acceptor in a Pnicogen Bond, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c09213

    8454 Bowei Wu, Arsh S. Hazrah, Nathan A. Seifert, et al., Higher-Energy Hexafluoroisopropanol···Water Isomer and Its Large Amplitude Motions: Rotational Spectra and DFT Calculations, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c09058

    8455 Sushil Kumar Pandey, Tahira Firdoos, Pretam Kumar, et al., An insight into triel bonds in O,O'-diarylphosphorodithioates of thallium(I): Experimental and theoretical investigations, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj04852j/

    8456 Bo Jin, Rui Sun, Bin Huo, et al., M?B7O7+ (M = Ni, Pd, Pt): Aromatic molecular stars with a planar heptacoordinate transition metal, Chem. Commun. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cc/d1cc05844d/

    8457 Krishna Gopal Chattaraj, Sandip Paul, Appraising the Potency of Small Molecule Inhibitors and Their Graphene Surface-Mediated Organizational Attributes on Uric Acid-Melamine Clusters, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp03695e/

    8458 Tingting Xu, Yi Han, Zhongjin Shen, et al., Antiaromatic Dicyclopenta[b,g]/[a,f]naphthalene Isomers Showing an Open-Shell Singlet Ground State with Tunable Diradical Character, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c06677

    8459 Jingjing Guo, Jun Dai, Xiaoluo Peng, et al., 9,10-Phenanthrenequinone: A Promising Kernel to Develop Multifunctional Antitumor Systems for Efficient Type I Photodynamic and Photothermal Synergistic Therapy, ACS Nano (2019) https://pubs.acs.org/doi/abs/10.1021/acsnano.1c07730

    8460 Siyuan Zhou, Wangzi Li, Qi Zhao, et al., Detoxification of the Toxic Sulfur Mustard Simulant by a Supramolecular Antidote in Vitro and in Vivo, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c15890

    8461 Ephrath Solel, Marcel Ruth, Peter R. Schreiner, London Dispersion Helps Refine Steric A-Values: Dispersion Energy Donor Scales, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c09222

    8462 Shuai Qian, Xiaoyang Liu, C. Heath Turner, Jason E. Bara, Glycerol-derived Solvents Containing Two or Three Distinct Functional Groups Enabled by Trifluoroethyl Glycidyl Ether, AIChE J. (2021) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.17533

    8463 Yi-Cong Lou, Pu Jing, DFT study of the stabilization effect on anthocyanins via secondary interactions, Food Chem.: Mol. Sci., 3, 100057 (2021) https://www.sciencedirect.com/science/article/pii/S2666566221000484

    8464 Faheem Abbas, Usman Ali, Hafiz Muhammad Rizwan Ahmad, et al., Body centered non-fullerene acceptors substitution on triangular shaped Sub-phthalocyanines (SubPcs) based A-D-A organic solar cells: A step toward new strategies for better performances, Opt. Quantum Elect., 54, 21 (2022) https://link.springer.com/article/10.1007/s11082-021-03413-w (Multiwfn was not properly cited!)

    8465 Hang Yang, YanFei Hu, YuQuan Yuan, et al., Structural and electronic configuration of medium-sized strontium doped magnesium SrmMgn clusters and their anions, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj04116a/

    8466 Zirui Wang, Weiyin Yan, Guoxiang Zhao, et al., Novel Third-Order Nonlinear Optical Materials with Craig-M?bius Aromaticity, J. Phys. Chem. Lett., 12, 11784 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c03541

    8467 Min Tan, Tao Li, Henan Cui, et al., Investigation on the Ionic Composition and Spectroscopic Properties of Molten NaF–AlF3–Al2O3 Salts at 1300 K, Metall. Mater. Trans. B (2021) https://link.springer.com/article/10.1007/s11663-021-02384-3

    8468 Yang Pan, Yanan Guo, Jiangying Liu, et al., PDMS with Tunable Side Group Mobility and its Highly Permeable Membrane for Removal of Aromatic Compounds, Angew. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202111810

    8469 Guoxuan Li, Chengmin Gui, Ruisong Zhu, Zhigang Lei, Deep eutectic solvents for efficient capture of cyclohexane in VOCs: Thermodynamic and molecular mechanism, AIChE J. (2021) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.17535

    8470 Peng Gao, Zonghang Liu, Fuchun Zhang, Computational Evaluation of Li-doped g-C2N Monolayer as Advanced Hydrogen Storage Media, Int. J. Hyd. Energy (2021) https://www.sciencedirect.com/science/article/abs/pii/S0360319921043846

    8471 Xiaoling Cui, Jingjing Zhang, Jie Wang, et al., Antioxidation Mechanism of Highly Concentrated Electrolytes at High Voltage, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c19969 (Multiwfn was not properly cited!)

    8472 Steve Scheiner, Maximal occupation by bases of π-hole bands surrounding linear molecules, J. Comput. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26792

    8473 Ning Xie, Hanbo Yu, Jiaxuan Wang, et al., Phase- and Halogen-Dependent Room-Temperature Phosphorescence Properties of Biphenylnitrile Derivatives, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c09305

    8474 Xun Han, Min Liu, Zhong Huang, et al., Theoretical Calculation of Cocrystal Components for Explosives: A Similarity Function of Energetic Supramolecules, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00933

    8475 Qiu-Feng Wang, Hong-Chuan Fan, Qian Zhou, et al., Reversible Photochromic Coordination Polymer by Phototriggered Subtle Molecular Conformation Variations, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c02657

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    8477 Pulkit Kumar, Deepak K. Pandey, Ajit Kumar Parwani, Dheeraj K. Singh, A comprehensive multidisciplinary investigation on CO2 capture from diesel engine, Environ. Sci. Pollut. Res. (2021) https://link.springer.com/article/10.1007/s11356-021-17812-9

    8478 Mariusz J. Bosiak, Alicja A. Zielińska, Piotr Trzaska, et al., Buchwald–Hartwig Amination of Aryl Halides with Heterocyclic Amines in the Synthesis of Highly Fluorescent Benzodifuran-Based Star-Shaped Organic Semiconductors, J. Org. Chem. (2021) https://pubs.acs.org/doi/full/10.1021/acs.joc.1c01583

    8479 Biswajit Sahariah, Bani Kanta Sarma, Deciphering the Backbone Noncovalent Interactions that Stabilize Polyproline II Conformation and Reduce cis Proline Abundance in Polyproline Tracts, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c07875

    8480 Jing Yu, Xidong Lin, Jiapeng Liu, et al., In Situ Fabricated Quasi-Solid Polymer Electrolyte for High-Energy-Density Lithium Metal Battery Capable of Subzero Operation, Adv. Energy Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.202102932

    8481 Yihong Liang, Wanbao Wu, Jinwei Cao, et al., Stable Long Cycling of Small Molecular Organic Acid Electrode Materials Enabled by Nonflammable Eutectic Electrolyte, Small (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202104538

    8482 PHADISHE SOLOMON POLE, A COMPUTATIONAL STUDY OF CISPLATIN AND ITS DERIVATIVES TOWARDS THE ANALYSIS, IMPROVEMENT AND DESIGN OF ANTICANCER AGENTS, MSc dissertation of university of Johannesburg (2021) https://ujcontent.uj.ac.za/vital/access/services/Download/uj:43976/SOURCE1

    8483 Chengmin Gui, Zhiwei Li, Zhigang Lei, Yichun Dong, Combinatorial screening of ionic liquid extractant for removal of methanol from methylal, Chem. Eng. Sci., 249, 117317 (2022) https://www.sciencedirect.com/science/article/pii/S0009250921008824 (Multiwfn was used but even not mentioned in the paper!)

    8484 Han Hua, Jiayi Li, Shenggan Luo, et al., Design of 2,5-Furandicarboxylic Based Polyesters Degraded in Different Environmental Conditions: Comprehensive Experimental and Theoretical Study, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421027217 (Multiwfn was used but even not mentioned in the paper!)

    8485 Qi Xue, Fuqiang Bi, Junlin Zhang, et al., Synthesis and characterization of two 1,2,4-oxadiazole-furazan-based nitrate ester compounds as potential energetic plasticizers, FirePhysChem (2021) https://www.sciencedirect.com/science/article/pii/S2667134421000511 (Multiwfn was not properly cited!)

    8486 Nandalal Mahapatra, Swaroop Chandra, N. Ramanathan, K. Sundararajan, Experimental proof for σ and π-hole driven dual pnicogen bonding in phosphoryl chloride-nitromethane heterodimers: A combined matrix isolation infrared and ab initio computational studies, J. Mol. Struct., 1251, 132045 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286021021657

    8487 Naichuan Yu, Jingyu Wei, Zhensheng Gu, et al., Electrocatalysis degradation of coal tar wastewater using a novel hydrophobic benzalacetone modified lead dioxide electrode, Chemosphere, 289, 133014 (2022) https://www.sciencedirect.com/science/article/abs/pii/S004565352103486X

    8488 Yunfan Yang, Jianjie Xu, Yonggang Liu, et al., Energy-based fragmentation contribution approach for calculating the fluorescence spectrum of biomacromolecules, Chem. Phys., 554, 111425 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0301010421003360

    8489 Mahmoud A.A. Ibrahim, Yasmeen A.M. Mohamed, Heba S.M. Abd Elhafez, et al., R?-hole interactions of group IV-VII radical-containing molecules: A comparative study, J. Mol. Graph. Model., 111, 108097 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326321002680

    8490 M. Thirunavukkarasu, G. Balaji, S. Muthu, et al., Theoretical conformations studies on 2-Acetyl-gamma-butyrolactone structure and stability in aqueous phase and the solvation effects on electronic properties by quantum computational methods, Comput. Theor. Chem., 1208, 113534 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21003923 (Multiwfn was not properly cited!)

    8491 J. D. Deephlin Tarika, C.L.Shiny, X. D. Divya Dexlin, et al., Probing into the Outcome of Charge Transfer Interactions and Hyperconjugative Effect on the Antibacterial Molecule 4-Dimethylaminopyridine using Spectroscopic Elucidations and DFT Calculations, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021021797

    8492 P. Akhileshwari, K. Sharanya, Hamid Sallam Hamdi, et al., Crystal structure elucidation and DFT studies of imidazopyridine-pyrazoline derivative, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021021839

    8493 Sehrish Sarfaraz, Muhammad Yar, Khurshid Ayub, Covalent triazine framework (CTF-0) surface as a smart sensing material for the detection of CWAs and industrial pollutants, Mater. Sci. Semicond. Proc., 139, 106334 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1369800121006673 (Multiwfn was not properly cited!)

    8494 Gang Yang, Chengping Zhang, Hengdao Quan, Investigation on the dehydrofluorination of 2H, 3H-decafluoropentane, J. Fluorine. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022113921002098

    8495 Guangjian Zeng, Lu Qiu, Xinyu Li, Tao Wen, Facile fabrication of end-functional PLLA with AIEgens via Ugi reaction, Polymer, 239, 124432 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0032386121010557

    8496 Xingyi Liu, Jiafu Xing, Mengya Sun, Zihao Su, Phase behavior and extraction mechanism of methanol-n-hexane separation using choline-based deep eutectic solvent, J. Mol. Liq., 345, 118204 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732221029299

    8497 Yanan Zheng, Jinnan Huo, Shu Xiao, et al., Synthesis, photoluminescence and electroluminescence properties of a new blue emitter containing carbazole, acridine and diphenyl sulfone units, Org. Elect. (2021) https://www.sciencedirect.com/science/article/abs/pii/S156611992100344X (Multiwfn was not properly cited!)

    8498 Xiaoyang Lei, Xiaomei Cao, Jingbo Wang, Xiangyuan Li, A comparative study on the autoignition characteristics of cyclopropane and propane at high temperatures, Combust. Flame, 237, 111881 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0010218021006246

    8499 Bao Wang, Tiantong Zhang, Yawen Liu, et al., Phosphine-oxide organic ligand improved Cu-based catalyst for acetylene hydrochlorination, Appl. Catal. A, 630, 118461 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926860X21004750

    8500 Alexey N. Rodionov, Alexander A. Korlyukov, Alexander A. Simenel, Synthesis, structure of 5,7-dimethyl-3-ferrocenyl-2,3-dihydro-1H-pyrazolo- [1,2-a]-pyrazol-4-ium tetrafluoroborate. DFTB calculations of interaction with DNA, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021021906

    8501 Muhan Wang, Kaixuan Zhang, Xiang Ji, et al., Molecular insight into the fluidity of cement pastes: Nano-boundary lubrication of cementitious materials, Constr. Build Mater., 316, 125800 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0950061821035339

    8502 Mikael A.de Souza, Kevin K.A.de Castro, Francisco W.Q. Almeida-Neto, et al., Structural and spectroscopic analysis, ADMET study, and anxiolytic-like effect in adult zebrafish (Danio rerio) of 4′-[(1E,2E)-1-(2-(2′,4′-dinitrophenyl)hydrazone-3-(4-methoxyphenyl)allyl)aniline, J. Mol. Struct., 1251, 132064 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286021021840

    8503 Mahira Rafiq, Maham Salim, Safia Noreen, et al., End-capped modification of dithienosilole based small donor molecules for high performance organic solar cells using DFT approach, J. Mol. Liq., 345, 118138 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732221028634

    8504 M. Rani, S. Jayanthi, S. Kabilan, R. Ramachandran, Synthesis, Spectral, Crystal structure, Hirshfeld surface, Computational analysis, and Antimicrobial studies of Ethyl-(E)-4-(2-(2-arylidenehydrazinyl)-2-oxoethyl)piperazine-1-carboxylates, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S002228602102202X

    8505 Yanliang Zhao, Honglei Wang, Naiwei Wu, et al., The mechanism of sugar produced from simple glycolaldehyde derivative at ambient conditions, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26865

    8506 Wen-Shuai Dai, Bin Yang, Shuai-Ting Yan, et al., Structural and Electronic Properties of LaSin–/0 (n = 2–6) Clusters: Anion Photoelectron Spectroscopy and Density Functional Calculations, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c08487

    8507 Lian Zeng, Junyan Li, Chen Qiao, et al., Combination multi-nitrogen with high heat of formation: theoretical studies on the performance of bridged 1,2,4,5-tetrazine derivatives, J. Mol. Model., 28, 3 (2022) https://link.springer.com/article/10.1007/s00894-021-04999-4

    8508 Ruofei Cheng, Jie Zhang, Huifang Zhang, et al., Ir-catalyzed enantioselective B?H alkenylation for asymmetric synthesis of chiral-at-cage o?carboranes, Nat. Commun., 12, 7146 (2021) https://www.nature.com/articles/s41467-021-27441-y

    8509 Vincent de Paul Zoua, Aymard Didier Tamafo Fouegue, Désiré Bikélé Mama, et al., Ability of B12N12 fullerene like nano-cage for sensing and improving the antioxidant activity of juglone and its derivative: Density functional theory investigation, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26843

    8510 Arpita Poddar, Pratim Kumar Chattaraj, Li4EPc: A metallo-organic electride comprising metal-nitrogen bonds, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26856

    8511 Martin Robert Bryce, Chensen Li, Alastair K. Harrison, et al., Asymmetrical-Dendronized TADF Emitters for Efficient Non-doped Solution-Processed OLEDs by Eliminating Degenerate Excited States and Creating Solely Thermal Equilibrium Routes, Angew. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202115140

    8512 Mohammad Khavani, Aliyeh Mehranfar, Mohammad Izadyar, A theoretical approach on the ability of functionalized gold nanoparticles for detection of Cd2+, Sci. Rep, 11, 23422 (2021) https://www.nature.com/articles/s41598-021-02933-5

    8513 Bai-Li Zhu, Yun-Peng Jin, Jian Jiang, et al., Two new photochromic supramolecular compositions based on viologen: photocontrolled fluorescence, aniline detection and inkless erasable printing performance, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj04918f

    8514 Wenlian Wang, Xueyi Zeng, Huilin Hu, et al., 1,2,3,4-Tetrakis(2-cyanoethoxy)butane (TCEB)-Assisted Construction of Self-Repair Electrode Interface Films to Improve the Performance of 4.5 V Pouch LiCoO2/Artificial Graphite Full Cells Operating at 45 °C, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c18252

    8515 Vaneet Saini, Aditya Sharma, Dhruv Nivatia, et al., Machine Learning Approach for Predicting Nucleophilicity of Organic Molecules, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp05072a

    8516 SZakary T. Ekstrom, Arnold L. Rheingold, John D. Protasiewicz, Synthesis and structural characterization of two rotationally flexible bis(benzoxaphosphole), Phosphorus Sulfur (2021) https://www.tandfonline.com/doi/full/10.1080/10426507.2021.2011887

    8517 Chengjie Li, Timing Fang, Guohui Zhou, et al., Mechanism and Conformation Changes for the Whole Regeneration Process of Cellulose in Pyridinium-Based Ionic Liquids, Cellulose (2021) https://www.researchsquare.com/article/rs-1087872/v1

    8518 Zekun Chen, Fernanda C. Bononi, Charles A. Sievers, UV-Visible Absorption Spectra of Solvated Molecules by Quantum Chemical Machine Learning, Arxiv (2021) https://arxiv.org/pdf/2112.02169.pdf

    8519 Réka EszterMokrai, Investigation of heteroelement containing conjugated systems, PhD thesis of Budapest University of Technology and Economics (2021) https://repozitorium.omikk.bme.hu/bitstream/handle/10890/16449/ertekezes.pdf

    8520 Da Zhang, Rong Gu, Wenyao Guo, et al., Long-Life and High-Rate-Charging Lithium Metal Batteries Enabled by a Flexible Active Solid Electrolyte Interphase Layer, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c19952

    8521 Liheng Chen, Si-Man Luo, Cong-Min Huo, et al., New insight into lignin aggregation guiding efficient synthesis and functionalization of a lignin nanosphere with excellent performance, Green Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/gc/d1gc03651c/

    8522 Bo Wu, Baizhao Tan, Guizhen Tan, et al., Electroless deposition of Ni–P/Au coating on Cu substrate with improved corrosion resistance from Au(III)–DMH based cyanide-free plating bath using hypophosphite as a reducing agent, RSC Adv., 11, 39153 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra07952b

    8523 Ying Lin, Jiefang Sun, Xinyue Xiang, et al., Surfactants directly participate in the molecular recognition for visual and sensitive detection of fentanyl, Sens. Actuat. B, 354, 131215 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0925400521017834

    8524 Le-Shi Chen, Jiao-Jiao Chen, Tong-Mei Ma, et al., CO self-promoted oxidation by gas-phase cluster anions IrVO4?, Chem. Phys. Lett., 787, 139276 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261421009593

    8525 Ronald Columbié-Leyva, Ulises Miranda, Alberto López-Vivas, Ilya G.Kaplan, Theoretical studies of high-Tc Fe-superconductors based on BaFe2As2 in presence of dopants Rh and Pd, Mater. Today Proceed. (2021) https://www.sciencedirect.com/science/article/pii/S2214785321074526

    8526 Youru Yao, Xin Hu, Yong Zhang, et al., Visible light promoted the removal of tetrabromobisphenol A from water by humic acid-FeS colloid, Chemosphere, 289, 133192 (2022) https://www.sciencedirect.com/science/article/abs/pii/S004565352103664X (Multiwfn was not properly cited!)

    8527 Miao Sun, Gaojie Yan, Haifeng Ji, et al., Rational design of zwitterionic porous organic framework loading Co (II) ions to host sulfur and synergistically boost polysulfides redox kinetics for lithium sulfur batteries, Mater. Adv. (2021) https://pubs.rsc.org/en/content/articlepdf/2022/ma/d1ma00875g

    8528 Carlos V.Santos-Jr, Miguel A. F. de Souza, Elfi Kraka, Renaldo T.Moura Jr, Analysis of spectator chemical bonds in SN2@C and @Si reactions mechanisms in the gas phase, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0009261421009659

    8529 Xiaochun Wang, Cuiping Ma, A near-infrared fluorescent chemosensor with a remarkably large Stokes shift for the ultrasensitive detection of tyrosinase activity and bioimaging in living cells and mouse xenograft model, Sens. Actuat. B, 354, 131211 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0925400521017792

    8530 Pruthviraj K., Lohith T. N., Yeshwanth M., et al., MOLECULAR IODINE CATALYZED SOLVENT FREE ONE POT SYNTHESIS, CHARACTERIZATION, IN-SILICO ADME, hERG ANALYSIS, MOLECULAR DOCKING STUDIES AND DFT ANALYSIS OF 2-SUBSTITUTED 4,5-DIPHENYL-1H-IMIDAZOLE DERIVATIVES, J. Adv. Sci. Res., 12, 211 (2021) http://uomphysics.net/research/pubs/docs/1638344667-lohith_jasr.pdf

    8531 Croix J. Laconsay, Tyler C. Rho, Dean J. Tantillo, The Role of Through-Bond Stereoelectronic Effects in the Reactivity of 3-Azabicyclo[3.3.1]nonanes, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/61b14373dcbea2332a9b4c03

    8532 Guocai Tian, Huanhuan Du, Qingxiang Yuan, et al., The Effects of Benzene on the Structure and Properties of Triethylamine Hydrochloride/Chloroaluminate, Crystals, 11, 1532 (2021) https://www.mdpi.com/2073-4352/11/12/1532/htm

    8533 Ming-Yu Zhang, An-An Liu, Haohao Fu, et al., Regulation of Silver Precursor Reactivity via Tertiary Phosphine to Synthesize Near-Infrared Ag2Te with Photoluminescence Quantum Yield of up to 14.7%, Chem. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.1c02610

    8534 Nivedita Acharjee, Haydar A Mohammad-Salim, Mrinmoy Chakraborty, Unveiling the Synthesis of Spirocyclic, Tricyclic and Bicyclic Triazolooxazines From Intramolecular [3+2] Azide-alkyne Cycloadditions With a Molecular Electron Density Theory Perspective, ResearchSquare (2021) https://www.researchsquare.com/article/rs-1122676/v1

    8535 Yongjun Song, Mingxing Tian, Renyou Yu, Lei He, Through-Space Charge-Transfer Emitters Developed by Fixing the Acceptor for High-Efficiency Thermally Activated Delayed Fluorescence, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c17707

    8536 Lázaro A. M. Castanedo, Chérif F. Matta, Kai E. O. Ylijoki, The reaction path of cyclooctatetraene dimerization revisited, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26866

    8537 Rodolfo D. Porasso, Matias I. Sancho, Mercedes Parajo, et al., Pseudorotaxane formation affected by stereo-electronic effects. A theoretical and experimental study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp04300e

    8538 Daniela Lalli, Fabio Carniato, Lorenzo Tei, et al., Surprising Complexity of the [Gd(AAZTA)(H2O)2]? Chelate Revealed by NMR in the Frequency and Time Domains, Inorg. Chem. (2021) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.1c03194

    8539 Ulviye Acar ?evik, Ismail Celik, Ay?en I??k, et al., Synthesis, molecular modeling, quantum mechanical calculations and ADME estimation studies of benzimidazole-oxadiazole derivatives as potent antifungal agents, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021022158

    8540 Yanran Chen, Faqiong Zhao, Baizhao Zeng, Fabrication of surface molecularly imprinted electrochemical sensor for the sensitive quantification of chlortetracycline with ionic liquid and MWCNT improving performance, Talanta, 239, 123130 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0039914021010523 (Multiwfn was not properly cited!)

    8541 Wen-yu Zheng, Xiao-mei Wu, Ming-xuan Li, et al., Synergistic strongly coupled super-deamidation of wheat gluten by glucose-organic acid natural deep eutectic solvent and the efficaciousness of structure and functionality, Food Hydrocolloid. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0268005X21008535

    8542 Hualai Wang, Fubin Pei, Chun Liu, et al., Efficient detection for Nitrofurazone based on novel Ag2S QDs/g-C3N4 fluorescent probe, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521013044

    8543 Shijie Cao, Zhengjie Chen, Wenhui Ma, Hongmei Zhang, Vacuum-assisted and alkali roasting for desulfurization of petroleum coke, J. Clean. Prod., 332, 130052 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0959652621042189

    8544 Stefano Borocci, Felice Grandinetti, Nico Sanna, Noble-gas compounds: A general procedure of bonding analysis, J. Chem. Phys. (2021) https://aip.scitation.org/doi/abs/10.1063/5.0077119

    8545 Sidi Zhu, Muhammad Asim Khan, Tomohito Kameda, New insights into the capture performance and mechanism of hazardous metals Cr3+ and Cd2+ onto an effective layered double hydroxide based material, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421030314

    8546 Hitler Louis, Terkumbur E. Gber, Fredrick C. Asogwa, et al., Understanding the lithiation mechanisms of pyrenetetrone-based carbonyl compound as cathode material for lithium-ion battery: Insight from first principle density functional theory, Mater. Chem. Phys. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0254058421013018

    8547 Natarajan Arumugam, Abdulrahman I. Almansour, Raju Suresh Kumar, et al., Stereoselective synthesis, structural determination, computational studies and antimicrobial activity of novel class of spiropyrroloquinoxaline engrafted ferrocenoindole hybrid heterocycle, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021022511

    8548 Yuanyuan Shen, Zihao Su, Qing Zhao, et al., Molecular simulation and optimization of extractive distillation for separation of dimethyl carbonate and methanol, Process Saf. Environ., 158, 181 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0957582021006595

    8549 Hong-Xia Hou, Da-Gang Zhou, Rong Li, Mechanisms of bromination between thiophenes and NBS: A DFT investigation, Comput. Theor. Chem., 1208, 113545 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21004035

    8550 Li Zhanga, Zi-Dan Qia, Ya-Ling Ye, et al., DFT study on the adsorption of 5-fluorouracil on B40, B39M, and M@B40 (M = Mg, Al, Si, Mn, Cu, Zn), RSC Adv., 11, 39508 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra08308b

    8551 Hui Li, Hongyan Mu, Chao Xin, et al., Turning ON/OFF the fluorescence of the ESIPT state by changing the hydrogen bond distance and orientation in quinoline–pyrazole derivatives, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021022663

    8552 Jie Lv, Qianqian Li, Jinglan Wang, et al., Orange-red emissive Cu(I) complexes bearing Schiff base ligands: Synthesis, structures, and photophysical properties, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023000

    8553 Cheng Ma, Minjian Chen, Zhengping Ding, et al., Anchoring Interfacial Nickel Cations by Tunable Coordinative Structure for Highly Stabilized Nickel-Rich Layered Oxide Cathodes, Nano Energy, 93, 106803 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2211285521010521

    8554 Fan Wu, Kosuke Oki, Jiaying Xue, et al., Synthesis, Properties, and Packing Structures of Wing-Shaped N-Doped Nanographene in Various Oxidation States, Org. Lett. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.1c03669

    8555 Zhiling Ding, Sujun Ji, Jinfeng Zhao, Daoyuan Zheng, Combination of theoretical calculation and experiment to study the excited state proton transfer behavior of trifluoroacetamidoanthraquinone with different substitution positions, J. Mol. Struct., 1252, 132084 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286021022043

    8556 Siyu Hou, Yan Guo, Tiezheng Miao, et al., A phenanthro[9,10-d]imidazole-based highly selective fluorescence and visual sensor for Cu2+ ion, Opt. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S092534672101034X

    8557 Lingfeng Wang, Ying Qian, Two effective strategies to improve SOCT-ISC type photosensitizers: Triphenylamine BODIPY with A-D-A configuration and AIE effect and its application in A-549 cells and zebrafish, Dyes Pigments, 198, 110018 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720821008846

    8558 Jinyue Yang, Jingkang Wang, Xiunan Zhang, et al., Exploration of hydrogen-bonded organic framework (HOF) as highly efficient adsorbent for rhodamine B and methyl orange, Micropor. Mesopor. Mat., 330, 111624 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1387181121007502

    8559 Qiruonan Shen, Ting Zhu, Caie Wu, et al., Ultrasonic-assisted extraction of zeaxanthin from Lycium barbarum L. with composite solvent containing ionic liquid: Experimental and theoretical research, J. Mol. Liq., 347, 118265 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732221029901

    8560 Zhen Cheng, Wei Yang, Qing Ma, et al., Constructing Heat-Resistant and Insensitive Energetic Compounds with the Introduction of Cyano Group into Fused Pyrazolotriazine Skeleton, Cryst. Growth Des (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00958 (Multiwfn was not properly cited!)

    8561 Pengfei Wu, Long Zhou, Zhaojian Zhen, et al., Doped Organic Charge-Transfer Cocrystal with tunable Fluorescence of Wide Band Emission, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/pii/S1010603021005931

    8562 Ruipeng Niu, Wenfa Zhou, Yanbing Han, et al., Modulation of naphthanthryl chalcone derivatives by push-pull electronic substituents: Ultrafast nonlinear absorption and transient dynamics, Opt. Mater., 123, 111898 (2022) https://www.sciencedirect.com/science/article/pii/S0925346721010983

    8563 T.N. Lohith, S. Shamanth, M.A. Sridhar, et al., Synthesis, molecular structure, Hirshfeld surface, energy framework and DFT studies of 1,3,4 oxadiazole derivative, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021023231

    8564 Shaoxiong He, Mingjie Shen, Enya Wu, et al., Molecular structure on the detoxification of fluorinated liquid crystal monomers with reactive oxidation species in the photocatalytic process, Environ. Sci. Ecotechnol. (2021) https://www.sciencedirect.com/science/article/pii/S266649842100065X (Multiwfn was not properly cited!)

    8565 Feng Yang, Yuangang Xu, Pengcheng Wang, et al., Salt Formation, to Realize a Good Combination of High Energy and Low Sensitivity of Nitroform-Based Energetic Compounds, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00739

    8566 Zhou Mi, Hong Yang, Huarong Li, et al., Effects of Molecular Weight and Orientation on the Membrane Permeation and Partitioning of Polycyclic Aromatic Hydrocarbons: A Computational Study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp04777a/

    8567 LUCAS LIMA BEZERRA, ELECTROCHEMICAL AND THEORETICAL INVESTIGATION ON THE BEHAVIOR OF THE Co2+ ION IN THREE EUTECTIC SOLVENTS, Dissertation of UNIVERSIDADE FEDERAL DO CEARá (2021) http://repositorio.ufc.br/bitstream/riufc/63021/5/2021_dis_llbezerra.pdf

    8568 Cunjian Lin, Zishuang Wu, Jianbin Liu, et al, Extremely low efficiency roll-off in vacuum- and solution-processed deep-red/near-infrared OLEDs based on 1,8-naphthalimide TADF emitters, J. Lumin. (2021) https://www.sciencedirect.com/science/article/pii/S0022231321007997

    8569 Jidong Jia, Xingzhi Wu, Xueru Zhang, et al., Effect of intramolecular charge transfer on nonlinear optical properties of chalcone derivatives: a visual description of the charge transfer process, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp04567a/

    8570 Jingyi Wang, Chengyu Liu, Liming Cao, et al., Theoretical investigation of mechanism and ligand effects on half-sandwich iridium complexes for direct reductive amination, Mol. Catal., 517, 112050 (2022) https://www.sciencedirect.com/science/article/pii/S2468823121006660

    8571 Chong Wang, Chen Guo, Screening of transition metal single atom catalysts supported on B36 cluster for nitrogen fixation, Int. J. Hyd. Energy (2021) https://www.sciencedirect.com/science/article/pii/S0360319921045456

    8572 Tingting Feng, Guozhu Yang, Shu Zhang, et al., Low-Temperature and High-Voltage Lithium-Ion Battery Enabled by Localized High-Concentration Carboxylate Electrolytes, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721057119

    8573 Zhuo Chen, Jinrong Wang, Nengjie Cao, et al., Three-Dimensional Graphene-Based Foams with “Greater Electron Transferring Areas” Deriving High Gas Sensitivity, ACS Appl. Nano Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsanm.1c02759

    8574 Dongxu Wang, Juan Chen, Xin Gao, et al., Maximizing the utilization of photo-generated electrons and holes of g-C3N4 photocatalyst for harmful algae inactivation, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721056795

    8575 Gholamreza Jafari, Heidar Raissi, Hassan Hashemzadeh, Molecular insight into the interaction of fluorometholone and cholesterol molecules with β-cyclodextrin and sulfobutylether-β-cyclodextrin, Comput. Theor. Chem., 1208, 113554 (2022) https://www.sciencedirect.com/science/article/pii/S2210271X21004126

    8576 Lv Li, Naitian Zhang, Jia-ao Wang, et al., Stable alkoxy chain enhanced anion exchange membrane and its fuel cell, J. Membrane Sci., 644, 120179 (2022) https://www.sciencedirect.com/science/article/pii/S0376738821011200

    8577 Júlia C.Diel, Kátiada Boit Martinello, Christian L.da Silveira, et al., New insights into glyphosate adsorption on modified carbon nanotubes via green synthesis: Statistical physical modeling and steric and energetic interpretations, Chem. Eng. J., 431, 134095 (2022) https://www.sciencedirect.com/science/article/pii/S1385894721056692 (Multiwfn was not properly cited!)

    8578 Shengfei Jin, Xianwei Sui, Graham C. Haug, et al., N-Heterocyclic Carbene-Photocatalyzed Tricomponent Regioselective 1,2-Diacylation of Alkenes Illuminates the Mechanistic Details of the Electron Donor–Acceptor Complex-Mediated Radical Relay Processes, ACS Catal., 12, 285 (2022) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c04594

    8579 Guowei Sun, Chen Fu, Mengmeng Dong, et al., The finite-difference time-domain (FDTD) guided preparation of Ag nanostructures on Ti substrate for sensitive SERS detection of small molecules, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/pii/S1386142521013202

    8580 Shibei Shao, Xuping Zhou, Leina Dou, et al., Hapten Synthesis and Monoclonal Antibody Preparation for Simultaneous Detection of Albendazole and Its Metabolites in Animal-Origin Food, Foods, 10, 3106 (2021) https://www.mdpi.com/2304-8158/10/12/3106/htm

    8581 Denys Snigur, Maksym Fizer, Alexander Chebotarev, et al., Spectroscopic and computational studies of erythrosine food dye protonation in aqueous solution, Dyes Pigments, 198, 110028 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720821008949

    8582 Fengpei Yao, Shuguang Xu, Zhicheng Jiang, et al., The inhibition of p-hydroxyphenyl hydroxyl group in residual lignin on enzymatic hydrolysis of cellulose and its underlying mechanism, Biores. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0960852421019271

    8583 Anjali Maan, Vikas D. Ghule, Srinivas Dharavath, Computational assessment of nitrogen-enriched, stable and insensitive tris(1,2,4,5-tetrazin-3-yl)amine building block for energetic applications, Energ. Mater. Front. (2021) https://www.sciencedirect.com/science/article/pii/S2666647221000774

    8584 Valbon? Mehmeti, Jeton Halili, Avni Berisha, Which is better for Lindane pesticide adsorption, graphene or graphene oxide? An experimental and DFT study, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221030701 (Multiwfn was not properly cited!)

    8585 Wei Xu, Huan Liu, Fen Mei, et al., Supramolecule-Originated Emission: A Room-Temperature Phosphorescence 2D Ionic H-Bond Network from Nonemissive Aliphatic Derivatives, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c18441

    8586 Xiao-Shuang Zhang, Shuang Li, Hong-Xue Cai, et al., A DFT study of carbon dioxide reduction catalyzed by group 3 metal complexes of silylamides, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S000926142100974X

    8587 Shi-Qing Wang, Xinzhu Wang, Xiao-Yu Zhang, et al., Effect of the Defect Modulator and Ligand Length of Metal–Organic Frameworks on Carbon Dioxide Photoreduction, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c21663

    8588 Halit Mu?lu, Mustafa Ak?n, M. Serdar ?avu?, et al., Exploring of antioxidant and antibacterial properties of novel 1,3,4-thiadiazole derivatives: Facile synthesis, structural elucidation and DFT approach to antioxidant characteristics, Comput. Biol. Chem., 96, 107618 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1476927121001882

    8589 Louis-Charl Coetzee, Adedapo Adeyinka, Nomampondo Magwa, A Theoretical Evaluation of the Efficiencies of Metal-Free 1,3,4-Oxadiazole Dye-Sensitized Solar Cells: Insights From Electron-Hole Separation Distance Analysis, ResearchSquare (2021) https://www.researchsquare.com/article/rs-1137349/v1

    8590 Ysmailyn Siqueira, Marcelo Leite Lyra, Tárcius N. Ramos, et al., Unveiling the relationship between structural and polarization effects on the first hyperpolarizability of a merocyanine dye, J. Chem. Phys. (2021) https://aip.scitation.org/doi/abs/10.1063/5.0076490

    8591 Helin Xu, Xueqin Li, Yanyan Hao, et al., Polyethyleneimine modified heterostructure porous polymer microspheres for efficient adsorption of acteoside, J. Mol. Liq., 347, 118253 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732221029780 (Multiwfn was not properly cited!)

    8592 Aiping Xing, Dai Zeng, Zhihong Chen, Synthesis, crystal structure and antioxidant activity of butylphenol Schiff bases: experimental and DFT study, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023292 (Multiwfn was not properly cited!)

    8593 Changjiao Shang, Lingling Wang, Yunjian Cao, et al., Is it possible to switch ESIPT-channel of hydroxyanthraquinones with the strategy of modifying electronic groups? J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221030683

    8594 Xu Ji, Di Wu, Chang Li, et al., Enhanced Solubility, Dissolution, and Permeability of Abacavir by Salt and Cocrystal Formation, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01051

    8595 Thamilarasan Vijayan, Jinheung Kim, Mohammad Azam, et al., Influence of co-ligand on the biological properties of Schiff base metal complexes: Synthesis, characterization, cytotoxicity, and antimicrobial studies, Appl. Organomet. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6542

    8596 Youven Benseghir, Albert Solé-Daura, Pierre Mialane, et al., Understanding the Photocatalytic Reduction of CO2 with Heterometallic Molybdenum(V) Phosphate Polyoxometalates in Aqueous Media, ACS Catal., 12, 453 (2022) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c04530

    8597 Pradyumna Mazumdar, Diganta Choudhury, Study of the alkyl-π interaction between methane and few substituted pyrimidine systems using DFT, AIM and NBO calculations, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21004187 (Multiwfn was not properly cited!)

    8598 Muhammad Yasir Mehboob, Rania Zaier, Riaz Hussain, In Silico Modelling of Acceptor Materials by End-capped and π-linker modifications for High-Performance Organic Solar Cells: Estimated PCE > 18%, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21004138

    8599 Hao Xing, Ying Yu, Junkai Liu, et al., A Discrete Platinum(II) Metallacycle Harvesting Triplet Excitons for Solution-Processed Deep-Red Organic Light-Emitting Diodes, Adv. Opt. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202101925

    8600 Alvina Rasool, Saba Zahid, Muhammad Ans, et al., Synergistic engineering of end-capped acceptor and bridge on arylborane-arylamine macrocycles to boost the photovoltaic properties of organic solar cells, Opt. Mater., 123, 111907 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0925346721011071

    8601 Daru Seto Bagus Anugrah, Laura Virdy Darmalim, Permono Adi Putro, et al., Computational Evaluation of Intermolecular Interaction in Poly(Styrene-Maleic Acid)-Water Complexes Using Density Functional Theory, Indones. J. Chem., 21, 1537 (2021) https://jurnal.ugm.ac.id/ijc/article/view/67961 (Multiwfn was not properly cited!)

    8602 Aditya Tiwari, Gargi Tiwari, Rajendra Prasad, Dipendra Sharma, Electro-optical, electronic and conformational transitions of interstellar alkyl molecules at different temperatures: An ab-initio study, Curr. Res. Green Sust. Chem., 5, 100235 (2022) https://www.sciencedirect.com/science/article/pii/S266608652100182X?via%3Dihub

    8603 Svetlana A. Katkova, Alexander S. Mikherdov, Elina V. Sokolova, et al., Intermolecular (Isocyano group)???PtII Interactions Involving Coordinated Isocyanides in Cyclometalated PtII Complexes, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023504

    8604 Isabela Dancini-Pontes, Rodrigo M. Pontes, Oxygen–platinum interaction in alcohol–platinum clusters: Substituent effect and implications to reactivity, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21004047

    8605 Débora H. Almeidade Brito, Francisco W. Q. Almeida-Neto, Lyanna R. Ribeiro, et al., Synthesis, structural and spectroscopic analysis, and antiproliferative activity of chalcone derivate (E)-1-(4-aminophenyl)-3-(benzo[b]thiophen-2-yl)prop-2-en-1-one in Trypanosoma cruzi, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023176

    8606 Ruiqi Lyu, Zhiyu Huang, Hongbo Deng, et al., Anatomies for the thermal decomposition behavior and product rule of 5,5′-dinitro-2H,2H′-3,3′-bi-1,2,4-triazole, RSC Adv., 11, 40182 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra06811c

    8607 Chaoqun Tan, Heng Zhao, Xuan Wang, et al., Feasibility of micropollutants removal by solar-activated persulfate: Reactive oxygen species formation and influence on DBPs, Water Res., 210, 117981 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0043135421011751

    8608 Fan QI, Sifan WANG, Chenli WEI, et al., SYNTHESIS, CRYSTAL STRUCTURE, QUANTUM CHEMICAL CALCULATION AND MOLECULAR DOCKING ON (E)-1-(4-FLUOROBENZYLIDENE)-4-(3,5- DIMETHYLPHENYL)THIOSEMICARBAZONE, Rev. Roum. Chim., 66, 509 (2021) http://revroum.lew.ro/wp-content/uploads/2021/06/Art%2003.pdf

    8609 Yue Ni, Fengyun Wang, Mingzhu Xia, et al., The “off-on” fluorescent probe based on salicylic acid for rapid and selective detection of 1-hydroxyethane-1,1-diphosphonic acid, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021006067

    8610 S. Chithra, G. Mani, M. Kumar, et al., Molecular Docking, Structural Examination, Reactive Sites Identification (Homo–Lumo, Mep) of 6-Phenylpteridine 2, 4, 7-triamine: Potential Bacterial Inhibitor, Anal. Chem. Lett., 11 (2021) https://www.tandfonline.com/doi/abs/10.1080/22297928.2021.1978315

    8611 Buena?o Pe?afiel Jonatan José, Estudio teórico de interacciones intermoleculares en compuestos (carbonil) pseudo-halogenados, XC(O)Z y X-SCN, X: F, Cl, CCl2F, CCl3 y Z: NCS, SCN, Dissertation of UNIVERSIDAD CENTRAL DEL ECUADOR (2021) http://www.dspace.uce.edu.ec:8080/bitstream/25000/25199/1/UCE-FCQ-CQ-2021-701-BUENA%C3%91O%20JONATAN.pdf

    8612 A. Anuradha, Rinnu Sara Saji, Johanan Christian Prasana, et al., Spectroscopic (FT-IR, FT Raman and UV-Vis), Quantum Computational and Molecular Docking studies on Propylthiouracil, Anal. Chem. Lett., 11 (2021) https://www.tandfonline.com/doi/abs/10.1080/22297928.2021.1968315

    8613 Surjit Bhai, Bishwajit Ganguly, Exploiting the optical sensing of fluorophore-tagged DNA nucleobases on hexagonal BN and Al-doped BN sheets: a computational study, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp04009j/ (Multiwfn was not properly cited!)

    8614 Cao Fang, Shenhao Wang, Hangbo Xu, Qing Huang, Degradation of tetracycline by atmospheric-pressure non-thermal plasma: Enhanced performance, degradation mechanism, and toxicity evaluation, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0048969721075331

    8615 Bishwajit Boruah, Bulumoni Kalita, Accentuating the Competency of 3d TransitionMetal Doped Mg4 Clusters towards Molecular Hydrogen Adsorption: A DFT Study, Arxiv (2021) https://arxiv.org/pdf/2112.09855.pdf

    8616 Haosheng Liang, Jordan Rio, Lionel Perrin, Pierre-Adrien Payard, Salt-Enhanced Oxidative Addition of Iodobenzeneto Pd: an Inter-play Between Cation, Anionand Pd-Pd Cooperative Effects, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/61bc9eed5b23d479b200b5ba

    8617 Abir Sagaama, Noureddine Issaoui, Fehmi Bardak, et al., Non covalent interactions analysis and spectroscopic characterization combined with molecular docking study of N'-(4-Methoxybenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide, Journal of King Saud University - Science (2021) https://www.sciencedirect.com/science/article/pii/S1018364721004407

    8618 Fang Lu, Wen-Xiao Guo, Yi-Quan Zhang, Largely Enhancing the Blocking Energy Barrier and Temperature of a Linear Cobalt(II) Complex through the Structural Distortion: A Theoretical Exploration, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c02858

    8619 Shabbir Muhammad, Shafiq urRehman, Fatima Sarwar, et al., Insighting the functionally modified C60 fullerenes as an efficient nonlinear optical materials: A quantum chemical study, Mater. Sci. Semicond. Proc., 141, 106421 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1369800121007526

    8620 Yang Li, Huanpeng Liu, Xiang Li, Hangyi Yu, Investigation of the effect of oxygen-containing groups on the hydrogen adsorption behavior of CSCNTs using density functional theory, Int. J. Hyd. Energy (2021) https://www.sciencedirect.com/science/article/abs/pii/S0360319921046620

    8621 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Renjith Thomas, Evidence of cluster formation of pyrrole with mixed silver metal clusters, Agx-My (x = 4,5, y = 2/1 and M = Au/Ni/Cu) using DFT/SERS analysis, Comput. Theor. Chem., 1208, 113569 (2022)

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    8623 Yuanyuan Xu, Kai Zhang, Minghao Hu, et al., Triplet exciton dynamics of pure organics with halogen substitution boosted two photon absorption and room temperature phosphorescence: a theoretical perspective, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521013639

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    8625 Mengmeng Dou, Jin Wang, Zhaokun Ma, et al., Origins of selective differential oxidation of β-lactam antibiotics with different structure in an efficient visible-light driving mesoporous g-C3N4 activated persulfate synergistic mechanism, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421030818

    8626 Guangchi Sun, Baozhu Yang, Xiaojuan Chen, et al., Aqueous zinc batteries using N-containing organic cathodes with Zn2+ and H+ Co-uptake, Chem. Eng. J., 431, 134253 (2022) https://www.sciencedirect.com/science/article/pii/S1385894721058265

    8627 Yuanyuan Li, Danling Zhuang, Rulin Qiu, Jun Zhu, Aromaticity-promoted CS2 Activation by Heterocycle-Bridged P/N-FLPs: A Comparative DFT Study with CO2 Capture, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp05319a/

    8628 Jia-Li Chen, Nikolas Kaltsoyannis, Hybrid functional/embedded cluster study of uranium and actinide (actinide?=?Np, Pu, Am or Cm) mixed dioxides bulk and {110} surfaces, J. Nucl. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022311521007108

    8629 Jing-jing DENG, Ze-jun LUO, Chu WANG, Xi-feng ZHU, Extraction of phenols from bio-oil aqueous fraction by hydrophobic ionic liquids, J. Fuel Chem. Technol., 49, 1832 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1872581321601081

    8630 Simin Samavata, Reza Ghiasib, Bita Mohtat, Conductor-like Polarizable Continuum Model (CPCM) Solvation Analysis in a N-heterocyclic Carbene Complex of Stannocene, Inorg. Chem. Res. (2021) http://www.inorgchemres.org/article_142234_543d11ecb71ed9c55cf8a76d02406c36.pdf

    8631 Alfonso Ferretti, Sourab Sinha, Luca Sagresti, et al., One-step Functionalization of Mildly and Strongly Reduced Graphene Oxide with Maleimide: An Experimental and Theoretical Investigation of the Diels-Alder [4+2] Cycloaddition Reaction, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp04121e/

    8632 Dongbo Mi, Yixuan Mao, Bingqing Wei, et al., Generation of Phenol and Molecular Hydrogen through Catalyst-Free C–H Activation of Benzene by Water Radical Cations, J. Am. Soc. Mass Spectrom. (2021) https://pubs.acs.org/doi/abs/10.1021/jasms.1c00268

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    8635 Qiaolong Zhai, Shuangmei Han, Chung-Yun Hse, 5-Sulfosalicylic acid as an acid hydrotrope for the rapid and green fractionation of woody biomass, Ind. Crop. Prod. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926669021012000 (Multiwfn was not properly cited!)

    8636 Runfeng Huang, Jiali Cai, Lei Yao, et al., Mechanistic study of cobalt(I)-catalyzed asymmetric coupling of ethylene and enynes to functionalized cyclobutanes, J. Comput. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26803

    8637 Mohit Kumar, Meenakshi Singh, Gautam Jaiswar, et al., Quantum Chemical, Spectroscopic, Hirshfeld surface and Molecular Docking studies on 2-aminobenzothiazole, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023747

    8638 Jianjia Shen, Dong Yang, Linrui Ma, et al., Exploration of neonicotinoids as novel corrosion inhibitors for copper in a NaCl solution: Experimental and theoretical studies, Coll. Surf. A, 636, 128058 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775721019270 (Multiwfn was not properly cited!)

    8639 Fenghua Geng, Rui Zhang, Luo Wu, et al., High-efficiency separation and extraction of naphthenic acid from high acid oils using imidazolium carbonate ionic liquids, Chin. J. Chem. Eng. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1004954121006145

    8640 Chen Fan, Yang Liu, Yuhang Shan, Xueli Cao, A priori design of new natural deep eutectic solvent for lutein recovery from microalgae, Food Chem., 379, 131930 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0308814621029368

    8641 Yury Torubaev, Ivan Skabitsky, Konstantin A. Lyssenko, Stages of Kitaigorodsky Aufbau Principle Detached in the Cocrystals of Cp2MX2 (M = Ti, Zr; X = Cl, Br, I) with σ- and π-Hole Donors, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01207

    8642 Elizabethdel V. Gomez, Maxi A. Burgos Paci, Sebastian Amaya-Roncancio, et al., Adsorption and Diffusion of O Atoms on Metallic (100) Surfaces. Cluster and Periodic Slab approaches, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X2100414X

    8643 Hailong Ma, Mengsi Zhang, Yaxian Zhang, et al., Computational Investigation on Potential Energy Surface Evolution: the Tautomerization from Enediyne to Enyne-allene, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0009261421009817

    8644 Said Tighadouini, Smaail Radi, Othmane Roby, et al., Kinetics, thermodynamics, equilibrium, surface modelling, and atomic absorption analysis of selective Cu(II) removal from aqueous solutions and rivers water using silica-2-(pyridin-2-ylmethoxy)ethan-1-ol hybrid material, RSC Adv., 12, 611 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d1ra06640d

    8645 Zhanxiang Yuan, Jia He, Zafar Mahmood, et al., Deciphering the Ligand's geometric effect on the photophysical properties of osmium complex and its application in triplet-triplet annihilation upconversion, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821009153

    8646 Lujia Ding, Pengcheng Wang, Qiuhan Lin, et al., Synthesis, characterization and properties of amphoteric heat-resistant explosive materials: fused [1,2,5]oxadiazolo [3’,4’:5,6]pyrido[4,3-d][1,2,3]triazines, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721058654

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    8648 T. Pooventhiran, Renjith Thomas, Utsab Bhattacharyya, et al., Structural aspects, reactivity analysis, wavefunction based properties, cluster formation with helicene and subsequent detection from surface enhancement in Raman spectra of triclabendazole studies using first principle simulations, Vietnam J. Chem., 59, 887 (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/vjch.202100067

    8649 A. A. Ishchenko, I. V. Kurdyukova, M. V. Bogdanovich, et al., Electronic Structure and Spectral-Fluorescent Properties of Thiopyrylo-4-Tricarbocyanine Laser Dyes, Opt. Spectrosc. (2021) https://link.springer.com/article/10.1134/S0030400X21070080 (Multiwfn was not properly cited!)

    8650 Danxia Huang, Ying Wang, Baichun Hu, et al., A computational perspective for tailor-made selective Mcl-1 and Bcl-XL inhibitors, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023899

    8651 Himabindu Battula, Sunita Muduli, Sony Priyanka Bandi, et al., Selective and swift-responsive “off-on” rhodamine B based chemosensors: recognition of multi-metal ions, on-site sensing of Fe(III) in water samples and bioimaging in aqueous media, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021006146

    8652 Fareeha Yasmeen, Muhammad Usman Alvi, Yusra Alvi, et al., Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cells, J. Mol. Model., 28, 18 (2022) https://link.springer.com/article/10.1007/s00894-021-05000-y

    8653 R.Sukanya, D.Aruldhas, I.Hubert Joe, S. Balachandran, SPECTROSCOPIC AND QUANTUM CHEMICAL COMPUTATION ON MOLECULAR STRUCTURE, AIM, ELF, RDG, NCI, AND NLO ACTIVITY OF 4-VINYL BENZOIC ACID: A DFT APPROACH, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023930 (Multiwfn was not properly cited!)

    8654 Attila Taborosi, Oiyuan He, Yusuke Ano, et al., Reaction Path Determination of Rhodium(I)-Catalyzed C–H Alkylation of N-8-Aminoquinolinyl Aromatic Amides with Maleimides, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02737

    8655 Ailing Tan, Rong Zhao, Jialin Sun, et al., Detection of Chlorpyrifos Based on Surface-Enhanced Raman Spectroscopy and Density Functional Theory, Spectroscopy and Spectral Analysis, 41, 3462 (2021) http://www.opticsjournal.net/M/Articles/FullText/gpxygpfx/41/11/3462.cshtml (Multiwfn was not properly cited!)

    8656 Zhen Li, Ke Gong, Junfeng Wang, et al., Molecular Insights into Asphaltene Aggregation in Gas Flooding, Energy Fuels (2021) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.1c03004

    8657 Yaoyang Liu, Chuang Zhao, Zhibin Liu, et al., Study on the extraction of lanthanides by isomeric diglycolamide extractants: an experimental and theoretical study, RSC Adv., 12, 790 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d1ra07020g

    8658 Xiangyun Wan, Yanhui Yang, Bing Jia, Jienan Pan, Simulation of Gas Production Mechanisms in Shear Deformation of Medium-Rank Coal, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c04739

    8659 Lukman O. Olasunkanmi, Penny P. Govender, Theoretical probe of absorption and fluorescence emission characteristics of highly luminescent ReL(CO)3X (L?=?12H-indazolo[5,6-f][1,10]phenanthroline and X?=?F, Cl, Br, I): a DFT/TD-DFT study, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.2018062

    8660 Diae Nebbach, Fatima Agda, Savas Kaya, et al., Non-fullerene acceptor IDIC based on indacinodithiophene used as an electron donor for organic solar cells: A computational study, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732221030142

    8661 Hao Wang, Junhua Chen, Yang Zheng, et al., Interaction Types in C6H5(CH2)nOH–CO2 (n = 0–4) Determined by the Length of the Side Alkyl Chain, J. Phys. Chem. Lett., 13, 149 (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c03740

    8662 Xin Bai, Man Li, Jinlun Li, et al., Chemical Cutting of Network Nodes in Polymeric Carbon Nitride for Enhanced Visible-Light Photocatalytic Hydrogen Generation, ACS Appl. Nano Mater. (2022) https://pubs.acs.org/doi/abs/10.1021/acsanm.1c03419

    8663 Jiapeng Xiao, Yu Li, Screening of Benzophenone Ultraviolet Absorbers with High-Efficiency Light Absorption Capacity, Low-Permeability and Low-Toxicity by 3D-QSAR Model, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732221030890

    8664 Han Zhang, Chunmei Liu, Chenxia Du, Bin Zhang, Efficiently red emitting cycloplatinated(II) complexes supported by N^O and N^P benzimidazole ancillary ligands, J. Organomet. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022328X21005581
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    8665 Mariem Tahenti, Noureddine Issaoui, Thierry Roisnel, et al., Self-assembly of a new cobalt complex, (C6H14N2)3[CoCl4]Cl : Synthesis, empirical and DFT calculations, Journal of King Saud University - Science (2022) https://www.sciencedirect.com/science/article/pii/S1018364721004699

    8666 Qian Tang, Ting Huang, Ruisi Huang, et al., Theoretical Researches On Binding Modes and Stability of Hydrogen Bonds Between Uracil and Formic Acid, ResearchSquare (2022) https://assets.researchsquare.com/files/rs-1190096/v1/a19d6eb9-aa4f-48c7-9de8-4a1bfa57aa95.pdf?c=1640817126

    8667 Lichang Guo, Aromaticity of para-substituted benzene in T1 state and transition structure of DGT reaction, Msc. dissertation of INNER MONGOLIA NORMAL UNIVERSITY (2021) https://cdmd.cnki.com.cn/Article/CDMD-10135-1021612062.htm

    8668 Reza Ghiasi, Erfan Tajik Ranjbar, Adsorption of Lewisite Warfare Agent on B12N12 Nano-Cluster: A Computational Investigation, Russ. J. Phys. Chem. A, 95, 2637 (2021) https://link.springer.com/article/10.1134/S0036024421130082

    8669 Hongyu Cao, Ruisi Huang, Ting Huang, et al., The inner oxygen-substituted strategy effects on structure, aromaticity and absorption spectra of corrole isomers: A theoretical study, J. Mol. Graph. Model., 112, 108118 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326321002898

    8670 Mingwei Liu, Yucun Liu, Jing He, et al., Density functional theory study of oxatriazole condensed ring energetic material, New. Chem. Mater., 49, 165 (2021) https://www.hgxx.org/CN/abstract/abstract10948.shtml

    8671 Zhiwei Wang, Wenlong Wang, Jin Wang, et al., High-valent iron-oxo species mediated cyclic oxidation through single-atom triple bondFe-N6 sites with high peroxymonosulfate utilization rate, Appl. Catal. B, 305, 121049 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926337321011747

    8672 Yao Shen, Fan Liu, Xinyue Wang, et al., A Pore Matching Amine-Functionalized Strategy for Efficient CO2 Physisorption with Low Energy Penalty, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894721059738

    8673 Lixia Zhu, Qiao Zhou, Bifa Cao, et al., Theoretical reconsideration of the mechanism of the excited state proton transfer of indigo carmine in water, J. Mol. Liq., 347, 118365 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732221030907

    8674 Lichun Sun, Yichuan Chen, Mengtao Sun, Exploring Nonemissive Excited-State Intramolecular Proton Transfer by Plasmon-Enhanced Hyper-Raman Scattering and Two-Photon Excitation Fluorescence, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c10041

    8675 Xiujuan Wang, Yang Zheng, Xuefang Xu, et al., Rotational Spectrum of Isochroman, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S002228602102442X

    8676 Lili Zhang, Siyu Jin, Mengxue Ren, et al., Structural evolution and hydrogen storage performance of Mg3LaHn (n = 9–20), Int. J. Hyd. Energy (2022) https://www.sciencedirect.com/science/article/abs/pii/S0360319921048114

    8677 Guolin Shi, Longfei Lin, Yuling Liu, et al., Multi-objective optimization and extraction mechanism understanding of ionic liquid assisted in extracting essential oil from Forsythiae fructus, Alex. Eng. J. (2022) https://www.sciencedirect.com/science/article/pii/S1110016821008450

    8678 Fereshteh S. Karimi, Ahmad Seif, Ehsan Zahedi, Kinetics and molecular mechanism of the Schonberg rearrangement, Comput. Theor. Chem., 1208, 113585 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21004436

    8679 Hongxin Qiu, Jiushuai Deng, Bozeng Wu, et al., Study on the Microscopic Aggregation Behavior of Lignite Molecules in Water, Coll. Surf. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S092777572102063X

    8680 Mahboobeh Salehpour, Zohreh Saadati, Lida Asadi, Potential application of Al and Si doped carbon nanotubes for metronidazole detection: A theoretical study, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X2100431X

    8681 Shuguang Xu, Yuan Xiao, Jianmei Li, et al., Oligomer-first mechanism in the transformation of biomass derivatives selectively to produce D-lactic acid, Chem. Eng. J., 432, 134359 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894721059313

    8682 Shuoyu Dong, Eldon R.Rene, Linxuan Zhao, et al., Design and preparation of functional azo linked polymers for the adsorptive removal of bisphenol A from water: Performance and analysis of the mechanism, Environ. Res., 206, 112601 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0013935121019022 (Multiwfn was not properly cited!)

    8683 Shanshan Xue, Shuo Zhao, Jianhao Lu, et al., Sulfide with Oxygen-Rich Carbon Network for Good Lithium-Storage Kinetics, ACS Nano (2021) https://pubs.acs.org/doi/abs/10.1021/acsnano.1c09446

    8684 Saeed Hosseinpoor, Mehrdad Pourayoubi, Michal Du?ek, Eli?ka Sko?epová, A comparative conformational study of (C6H5O)2P(O)(NHC(S)NHCH2C6H5) and analogous X-ray structures: energy calculations (solid-state/gas phase), Phosphorus Sulfur (2021) https://www.tandfonline.com/doi/abs/10.1080/10426507.2021.2021523

    8685 Veton Haziri, Sereilakhena Phal, Jean-Fran?ois Boily, et al., Oxygen Interactions with Covalently Grafted 2D Nanometric Carboxyphenyl Thin Films—An Experimental and DFT Study, Coatings, 12, 49 (2022) https://www.mdpi.com/2079-6412/12/1/49/htm

    8686 Ruize Sun, Guangqian Luo, Hui Wu, et al., Insight into mercury-laden activated carbon adsorbent product bonding nature by DFT calculations, Chem. Eng. J., 433, 134461 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894721060319

    8687 Deeksha R, Deepak Kumar, Tuning the properties of truxene by successive substitution of nitrogen and sulphur heteroatoms: a DFT insight, J. Mol. Model., 28, 27 (2022) https://link.springer.com/article/10.1007/s00894-021-05020-8

    8688 Sen Zeng, Yaqi Hou, Yaming Zhou, et al., Adsorptive removal of uremic toxins using Zr-based MOFs for potential hemodialysis membranes, J. Mater. Sci. (2022) https://link.springer.com/article/10.1007/s10853-021-06783-4

    8689 Yuanzhao Zhu, Wei Wu, Tong Xu, et al., Preparation and characterization of polyphosphazene-based flame retardants with different functional groups, Polym. Degrad. Stabil., 196, 109815 (2022) https://www.sciencedirect.com/science/article/pii/S0141391022000015

    8690 Osmair Vital de Oliveira, Maria Cristina Andreazza Costa, Ricardo Marques da Costa, et al., Traditional herbal compounds as candidates to inhibit the SARS-CoV-2 main protease: an in silico study, J. Biomol. Struct. Dyn. (2022) https://www.tandfonline.com/doi/abs/10.1080/07391102.2021.2023646

    8691 Zhenghui Huang, Peng Hu, Jia Liu, et al., Enhancing CH4/N2 separation performance within aluminum-based Metal-Organic Frameworks: influence of the pore structure and linker polarity, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622000065

    8692 Xiaoyan Lian, Suhang Chen, Fangyuan He, et al., Photocatalytic degradation of ammonium dinitramide over novel S-scheme g-C3N4/BiOBr heterostructure nanosheets, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622000090

    8693 Xiaoqing Liang, Nan Gao, Zhi Zhao, et al., Theoretical insights of structural evolution and electronic properties of Ru2Gen (n?=?1–16) clusters, Eur. Phys. J. Plus, 137, 88 (2022) https://link.springer.com/article/10.1140/epjp/s13360-021-02299-7

    8694 Jianli Wang, Meng Yuan, Changsheng Li, et al., One-Step construction of Polyimide/NH2-UiO-66 heterojunction for enhanced photocatalytic degradation of sulfonamides, J. Coll. Interf. Sci., 612, 536 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021979721023407

    8695 Sanobar Naaz, Bhaswati Debnath, Sakhiul Islam, et al., Carboxylato Bridged Cyclic SBUs as Robust Features in a Series of Cu(II) Coordination Polymers and Halogen···Halogen Interactions in Crystal Packing, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01219

    8696 Ling Yuan, Hailun Yang, Pengge Ning, et al., Green separation and recovery of cobalt and nickel from sulphuric acid achieved by complexation-assisted solvent extraction, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586621020475

    8697 Zhipeng Li, Guoliang Song, Zhen Hua Li, Theoretical Design of Stable Pentacoordinate Boron Compounds, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c06415

    8698 Yuka Kimura, Yusuke Kanematsu, Hiroki Sakagami, et al., Hydrogen/Deuterium Transfer from Anisole to Methoxy Radicals: A Theoretical Study of a Deuterium-Labeled Drug Model, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c08514

    8699 Tu Lan, Peng Wu, Ziyi Liu, et al., Understanding the Effect of pH on the Solubility and Aggregation Extent of Humic Acid in Solution by Combining Simulation and the Experiment, Environ. Sci. Technol. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c05938

    8700 Chang Li, Xu Ji, Jiulong Li, et al., Measurement and correlation of the solubility of kojic acid in pure and binary solvents, J. Chem. Thermodyn. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021961421003268

    8701 Zhibin Qu, Fei Sun, Xinxin Pi, et al., One-step synergistic optimization of hierarchical pore topology and nitrogen dopants in activated coke for efficient catalytic oxidation of nitric oxide, J. Clean. Prod., 335, 130360 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0959652622000063

    8702 Qinghong Yang, Xujiang Wan, Yang Chen, et al., Theoretical investigation complexation characteristics and UV–Vis absorption spectral properties of CdTe QDs with four capping agents, J. Mol. Model., 28, 28 (2022) https://link.springer.com/article/10.1007/s00894-021-04940-9

    8703 Dongpo Liu, Muxin Lin, Weirui Chen, et al., Enhancing catalytic ozonation activity of MCM-41 via one-step incorporating fluorine and iron: The interfacial reaction induced by hydrophobic sites and Lewis acid sites, Chemosphere, 292, 133544 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0045653522000339

    8704 Rosana M. Lobayan, Roberto C. Bochicchio, Alejandro Daniel Marturet, Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions: SN2 type reactions, a case study, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326321002928

    8705 Ayesha Ashraf, John M. Herbert, Shabbir Muhammad, et al., Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c05863

    8706 Kaixuan Feng, Yuyan Hu, Tongcheng Cao, Mechanism of Fuel Gas Denitration on the KOH-Activated Biochar Surface, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c09518

    8707 Zhibin Qu, Fei Sun, Jihui Gao, Guangbo Zhao, Activity origin of boron doped carbon cluster for thermal catalytic oxidation: Coupling effects of dopants and edges, J. Coll. Interf. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021979722000194

    8708 Xuwei Liu, Jiayi Li, Agnès Rolland-Sabaté, et al., Experimental and theoretical investigation on interactions between xylose-containing hemicelluloses and procyanidins, Carbohyd. Polym. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0144861721014739

    8709 Xin Cheng, Ya-Ling Ye, Li Zhang, et al., A theoretical study of the mono-substituent effect of superhalogens on the geometric structure, electronic properties, and hydrolysis of cisplatin, Chem. Phys. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0301010422000027

    8710 Huiyu Yang, Jingyi Zhou, Zijiang Duan, et al., Preparation of Structural Color on Cotton Fabric with High Color Fastness through Multiple Hydrogen Bonds between Polyphenol Hydroxyl and Lactam, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.1c18532 (Multiwfn was not properly cited!)

    8711 Mengling Wu, Ming Li, Liangqian Yuan, Fangfang Pan, “Useless Channels” in a Molecular Crystal Formed via F···F and F···π Halogen Bonds, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01011

    8712 Andrey A. Buglak, Alexei I. Kononov, Silver Cluster Interactions with Tyrosine: Towards Amino Acid Detection, Int. J. Mol. Sci., 23, 634 (2022) https://www.mdpi.com/1422-0067/23/2/634

    8713 Dongmei Xu, Suxu Wang, Tao Zhang, et al., Extraction and interaction insights for enhanced separation of phenolic compounds from model coal tar using a hydroxyl-functionalized ionic liquid, Chem. Eng. Res. Des., 178, 567 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0263876222000041

    8714 Yuting Wu, Yanan Zhu, Zewei Zhang, et al., Narrowband Deep-Blue Multi-Resonance Induced Thermally Activated Delayed Fluorescence: Insights from the Theoretical Molecular Design, Molecules, 27, 348 (2022) https://www.mdpi.com/1420-3049/27/2/348/htm

    8715 Yongyang Chen, Xiaomin Sun, Yixuan Huang, et al., Hierarchical Bi0.5Fe0.5VO4/honeycomb ceramic plate synergize plasma induce multi-catalysis by constructing a plasma-catalyst system for organic pollutant degradation, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622000041 (Multiwfn was not properly cited!)

    8716 Dacheng Kuai, Perla B. Balbuena, Solvent Degradation and Polymerization in the Li-Metal Battery: Organic-Phase Formation in Solid-Electrolyte Interphases, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.1c20487

    8717 Bo Li, Hujun Shen, Mingsen Deng, Feng Long Gu, Second-Order Nonlinear Optics Response of the Boron-Dipyrromethenes-Based Mislinked Expanded Porphyrins: Revealing the Role of the ?BF2 Group, J. Phys. Chem. Lett., 13, 412 (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c03850

    8718 Lei Liu, Bingqing Sun, Ran Ding, Yueyuan Mao, Theoretical Investigations on the Detecting Mechanism of a Typical 2,4,6-Trinitrophenol Fluorescence Sensor and Its Design Strategy, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c08151

    8719 Fayang Guo, Dabao Li, Jeremy B.Fein, et al., Roles of hydrogen bond and ion bridge in adsorption of two bisphenols onto montmorillonite: an experimental and DFT study, Appl. Clay Sci., 217, 106406 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0169131722000011

    8720 Wen Li, Hong-Qing Wang, Wen-Tong Gao, et al., A Strong and Rigid Coordination Adaptable Network that can be Reprocessed and Recycled at Mild Conditions, CCS Chem. (2022) https://www.chinesechemsoc.org/doi/pdf/10.31635/ccschem.022.202101672

    8721 Junwei Shi, Peiyun Li, Xin-Yu Deng, et al., Revealing the Role of Polaron Distribution on the Performance of n-Type Organic Electrochemical Transistors, Chem. Mater. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.1c04037

    8722 Xiyuan Sun, Jian Wang, Pengfei Yin, et al., H2O adsorption and O-H breaking on Co5M (M=Co, Y-Ag) clusters: A DFT study, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222000046

    8723 Adnan Ali Khan, Ashfaq Ahmad, Hassan M. Al-Swaidan, et al., CO2 Capture and Separation from H2/CH4/N2 gas mixtures by a Novel Ternary Pentagonal Monolayer “Penta-BCN”: First Principles Investigation, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222000095

    8724 Arooza Rafiq, Riaz Hussain, Muhammad Usman Khan, et al., Novel Star-Shaped Benzotriindole-Based Nonfullerene Donor Materials: Toward the Development of Promising Photovoltaic Compounds for High-Performance Organic Solar Cells, Energy Technol. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/ente.202100751

    8725 Jinxiong Cai, Changpeng Xie, Jin Xiong, et al., High performance and heat-resistant pyrazole-1,2,4-triazole energetic materials: Tuning the thermal stability by asymmetric framework and azo-bistriazole bridge, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894721060502

    8726 Pengfei Hao, Xing Liu, Chunyu Guo, et al., Lattice solvent controlled photochromism of tripyridyl-triazine-based zinc bromide complexes, Inorg. Chem. Front. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/qi/d1qi01242h

    8727 Wei He, Weak Interaction Study of Terahertz Spectra for salicylic acid and its derivatives, Msc dissertation of GUILIN UNIVERSITY OF ELECTRONIC TECHNOLOGY (2021) https://cdmd.cnki.com.cn/Article/CDMD-10595-1021843748.htm

    8728 Xinyu Wang, Baoyou Liu, Huilong Yang, Jie Tian, Properties of binary mixtures of a novel Natural deep eutectic solvent (glycolic acid?+?xylitol) and water at several temperatures, Fluid Phase Equilibr. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0378381222000152

    8729 Xuecheng Zhou, Shasha Yang, Huan Yang, et al., Mechanism of heteroatom-doped Cu5 catalysis for hydrogen evolution reaction, Int. J. Hyd. Energy (2022) https://www.sciencedirect.com/science/article/abs/pii/S0360319921048321

    8730 Nan Lu lun, Hui Liang, Chengxia Miao, et al., Theoretical investigation of the mechanism of DMAP-promoted [4 + 2]-annulation of prop-2-ynylsulfonium with isatoic anhydride, Can. J. Chem. (2022) https://cdnsciencepub.com/doi/abs/10.1139/cjc-2021-0174

    8731 Anahita Bakhshandeh, Fatemeh Ardestani, Hamid Reza Ghorbani, Masoud Darvish Ganji , Structural and molecular properties of complexes of biomolecules and metal–organic frameworks: dispersion-corrected DFT treatment, J. Mol. Model., 28, 32 (2022) https://link.springer.com/article/10.1007/s00894-021-04947-2

    8732 Renjie Deng, Manlin Zeng, Yao Tian, Para-selective nitration of bromobenzene catalyzed by Hβ zeolite with NO2 and its theoretical studies, Res. Chem. Intermediat. (2022) https://link.springer.com/article/10.1007/s11164-021-04647-9 (Multiwfn was not properly cited!)

    8733 Behzad Khalili, Manouchehr Mamaghani, Narges Bazdid-Vahdati, Structural design and physicochemical specifications exploring of the new di-cationic ionic liquids (D-ILs) composed of para-xylyl linked N-Methylimidazolium cation and various anions: a full M06–2X computational study, Theor. Chem. Acc., 141, 3 (2022) https://link.springer.com/article/10.1007/s00214-021-02862-6

    8734 Liping Jiang, Xiaolong Fu, Saiqin Meng, et al., Graphene Oxide–(Ferrocenylmethyl) Dimethylammonium Nitrate Composites as Catalysts for Ammonium Perchlorate Thermolysis, ACS Appl. Nano Mater. (2022) https://pubs.acs.org/doi/abs/10.1021/acsanm.1c03817

    8735 Jiyang Li, Haiming Hua, Xiangbang Kong, et al., In-situ probing the near-surface structural thermal stability of high-nickel layered cathode materials, Energy Storage Mater., 46, 90 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2405829722000071 (Multiwfn was not properly cited!)

    8736 Ling Yuan, Jiawei Wen, Pengge Ning, et al., Inhibition Role of Solvation on the Selective Extraction of Co(II): Toward Eco-Friendly Separation of Ni and Co, ACS Sustainable Chem. Eng. (2022) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c06307

    8737 Fabian Bauch, Chuan-Ding Dong, Stefan Schumacher, Protonation-Induced Charge Transfer and Polaron Formation in Organic Semiconductors Doped by Lewis Acids, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/61dd55906be42029402a6f35

    8738 Qingyue Li, Wenzhi Li, Yuxi Wang, et al., The effect of the sixth ligand on the reactivity of S=2[FeIV(O)(TQA)(L)]n+ complexes, J. Dalian Polytech. Univ., 40, 427 (2021) https://dlqg.cbpt.cnki.net/WKB/WebPublication/paperDigest.aspx?paperID=18ff6450-6394-4c55-acf6-5988a04d6934

    8739 Govind Lal Sidhardh, Adithi Ajith, Ebin Sebastian, Anil Shaji, Local Phonon Environment as a Design Element for Long-lived Excitonic Coherence: Dithia-anthracenophane Revisited, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/61d7dbbd90fc8a634fed3a4f

    8740 Sirui Yang, Chen Cao, Jiayu Li, et al., Unveiling the π-Chain Effect on Charge Transfer and Charge Recombination Among Donor?π–Acceptor Material Systems, J. Phys. Chem. C (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c09884

    8741 Saugata Sahu, Samiran Banu, Anand Kumar Sahu, et al., Molecular-level Insights into Inherent Heterogeneity of Maline Deep Eutectic System, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222000137

    8742 Bo Zhang, Xiao Shi, Yu Zhang, et al., The implication of phenolic acid matrix effect on the volatility of ethyl acetate in alcohol-free wine model: Investigations with experimental and theoretical methods, Food Chem., 378, 132114 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0308814622000759

    8743 Jiawei Wang, Qiaonan Zhu, Feng Li, et al., Low-temperature and high-rate Zn metal batteries enabled by mitigating Zn2+ concentration polarization, Chem. Eng. J., 433, 134589 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722000973

    8744 Mojtaba Rezaeian, Mohammad Izadyar, Mohammad Reza Housaindokt, Thermal Decomposition of Amino Acid Ionic Liquids: Mechanism insight, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222000216

    8745 Peng Cui, Yuan Xue, Edge-oxidation induced non-radiative recombination dynamics in graphene quantum dots: a theoretical insight from Fermi’s golden rule, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2025465

    8746 Maricruz Rangel-Galván, María Eugenia Castro, Jose Manuel Perez-Aguilar, et al., Theoretical Study of the Structural Stability, Chemical Reactivity, and Protein Interaction for NMP Compounds as Modulators of the Endocannabinoid System, Molecules, 27, 414 (2022) https://www.mdpi.com/1420-3049/27/2/414

    8747 Gaojun An, Yangfeng Xia, Zhenzhen Xue, et al., Combination of Theoretical and Experimental Insights into the Oxygenated Fuel Poly(oxymethylene) Dibutyl Ether from n-Butanol and Paraformaldehyde, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c06452

    8748 Nilgün?en, Crystal engineering with energetic picric acid halogen-based salts: Promising properties of a new family of insensitive materials, J. Mol. Struct., 1254, 132381 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022000540

    8749 Wen-jun Hu, Rui-jun Gou, Shu-hai Zhang, et al., Theoretical investigation on the intermolecular interactions between 3-nitro-1,2,4-triazol-5-one and 2,6-diamino-3,5-dinitropyrazine-1-oxide using DFT methods, Chem. Papers (2022) https://link.springer.com/article/10.1007/s11696-021-02059-y

    8750 Yue Wang, Guijian Zhang, Xin Shi, et al., New insights on the theoretical study of hydrolysis mechanism of carbon disulfide (CS2) at low temperature: A density functional theory study, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1165681/v1

    8751 Asma Amiri, Reza Ghiasi, Karim Zare, Reza Fazaeli, Interaction between Phosgene and B12N12 Nano-Cluster: A Computational Investigation, Russ. J. Phys. Chem. A, 95, S323 (2021) https://link.springer.com/article/10.1134/S0036024421150036

    8752 Shuai-Ting Yan, Hong-Guang Xu, Xiling Xu, Weijun Zheng, Anion photoelectron spectroscopy and theoretical calculations of Cu4On?/0 (n = 1-4): Identification of stable quasi-square structure for Cu4O4?, J. Chem. Phys. (2022) https://aip.scitation.org/doi/abs/10.1063/5.0078415

    8753 Wanbao Wu, Yiyang Bo, Deping Li, et al., Safe and Stable Lithium Metal Batteries Enabled by an Amide-Based Electrolyte, Nano-Micro Lett., 14, 44 (2022) https://link.springer.com/article/10.1007/s40820-021-00780-7

    8754 Yayu Yanga, Sijia Hao, Xiangmin Lei, et al., Design of metalloenzyme mimics based on self-assembled peptides for organophosphorus pesticides detection, J. Hazard. Mater., 428, 128262 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0304389422000504 (Multiwfn was not properly cited!)

    8755 Prasenjit Das, Pratim Kumar Chattaraj, Stabilisation of Li(0)-Li(0) bond by normal and mesoionic carbenes and electride characteristics of the complexes, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2026512

    8756 Yuanhong Zhuang, Zhengli Guo, Qiong Zhang, et al., Preparation of functionalized pectin through acylation with alkyl gallates: Experiments coupled with density functional theory, Int. J. Biol. Macromol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S014181302200085X

    8757 Faezeh Pakravesh, Mohammad Izadyar, Foroogh Arkan, Improvement the energy conversion efficiency of organic dye-based solar cells by pioneer solvents, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2027033

    8758 Ke Yuan, Fulin Li, Lincai Peng, et al., Separation of 1,8-Cineole and Terpenes by Liquid-liquid Extraction with Green Alkanediols, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222000514

    8759 S. Manivela, Bhavya Gangadharappa, N.Elangovan, et al., Schiff base (Z)-4-((furan-2-ylmethylene)amino) benzenesulfonamide: Synthesis, solvent interactions through hydrogen bond, structural and spectral properties, quantum chemical modeling and biological studies, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222000666

    8760 Chenchen Li, Haiyang Huang, Fen Liu,, et al., Synthesis of (Thio)Furan-Fused Phospholes via Phosphonation Cyclization and a Base-Promoted Phospha-Friedel–Crafts Reaction, J. Org. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02577

    8761 Yujie Cong, Xiaoyu Wang, Chuang Yao, et al., Controlling the Interaction between Fluorescent Gold Nanoclusters and Biointerfaces for Rapid Discrimination of Fungal Pathogens, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.1c22045

    8762 Zhe Tang, Qingtong Liu, Siping Liu, et al., Unraveling excited state dynamics and photophysical properties for a series of phenol-quinoline derivatives by controlling hydrogen bond geometry, J. Photochem. Photobiol. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1010603022000314

    8763 Sabrina Sadi, Abdelmalek Khorief Nacereddine, Abdelhafid Djerourou, The effects of solvent nature and steric hindrance on the reactivity, mechanism and selectivity of the cationic imino-Diels–Alder cycloaddition reaction between cationic 2-azadienes and arylpropene, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4311

    8764 Wenjing Miao, Xinwen Gai, Fengyang Zhao, Jingang Wang, Excitation induced asymmetric fluorescence emission in 2D-WS2 Quantum Dots, Mater. Adv. (2022) https://pubs.rsc.org/en/Content/ArticleLanding/2022/MA/D1MA01178B

    8765 B Manjunatha, Yadav D. Bodke, H M Kumaraswamy, et al., Synthesis, Computational, Hepatoprotective, Antituberculosis and Molecular Docking Studies of Some Coumarin Derivatives, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022000837

    8766 Jin Wang, Ru Si, Qingqing Zhang, et al., Tumor-microenvironmental-response Bi-functional molecules for efficient imaging and anti-tumor activity therapy, Eur. J. Med. Chem., 230, 114120 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0223523422000228

    8767 Zhijun Zhao, Jubao Gao, Mingsheng Luo, et al., Molecular Simulation and Experimental Study on Low-Viscosity Ionic Liquids for High-Efficient Capturing of CO2, Energy Fuels (2022) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.1c02928

    8768 Sreehari Surendran Rajasree, Jierui Yu, Saied Md Pratik, et al., Superradiance and Directional Exciton Migration in Metal–Organic Frameworks, J. Am. Chem. Soc. (2022) https://pubs.acs.org/doi/abs/10.1021/jacs.1c11979

    8769 Chenggang Song, Mingyue Wu, Yanxin Zhang, et al., Bioactive Monomer and Polymer Polyketides from Edible Mushroom Cortinarius caerulescens as Glutamate Dehydrogenase Inhibitors and Antioxidants, J. Agric. Food Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.1c07119

    8770 M. B. Fathi, N. Kamalkhani, The Plausible Superexchange Pathway Inside the Magnetic Molecule Tripyridinium Bis[tetrachloroferrate(III)] Chloride via Study of DOS and MOs, Russ. J. Phys. Chem. A, 95, S380 (2021) https://link.springer.com/article/10.1134/S0036024421150097 (Multiwfn was not properly cited!)

    8771 Dan Deng, Bingbing Suo, Wenli Zou, New Light on an Old Story: Breaking Kasha’s Rule in Phosphorescence Mechanism of Organic Boron Compounds and Molecule Design, Int. J. Mol. Sci., 23, 876 (2022) https://www.mdpi.com/1422-0067/23/2/876/htm

    8772 Ran Wei, Lifeng Jia, Xueli Jia, Hongsheng Zhai, The sensing mechanism of a flavone-based ESIPT fluorescent chemodosimeter for selective recognition towards fluoride: a theoretical, RSC Adv., 12, 2262 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d1ra06431b

    8773 Lin Wang, Yichen Zhao, Jiaxin Li, et al., Two Schiff-base fluorescent-colorimetric probes based on naphthaldehyde and aminobenzoic acid for selective detection of Al3+, Fe3+ and Cu2+ ions, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/pii/S0022286022001041

    8774 M. N. Somashekar, P. R. Chetana, B. S. Chethan, et al., Synthesis and characterization of Zinc(II) complex with ONO donor type new Phenylpropanehydrazide based ligand: Crystal Structure, Hirshfeld Surface Analysis, DFT, Energy Frameworks and Molecular Docking, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/pii/S0022286022001028

    8775 Shuyi Zong, Jingkang Wang, Xin Huang, et al., Formation and stabilization mechanism of mesoscale clusters in solution, IUCrJ (2022) https://journals.iucr.org/m/issues/2022/02/00/lt5045/index.html

    8776 Senqi Guo, Chun Zhu, Guoqing Chen, et al., A theoretical study on intermolecular hydrogen bonds of isopropanol-water clusters, Theor. Chem. Acc., 141, 6 (2022) https://link.springer.com/article/10.1007/s00214-022-02865-x

    8777 Xiang Li, Yao Long, Chong Zhang, et al., Symmetrical cyclo-N5ˉ hydrogen bonds: stabilization mechanism of four non-metallic cyclo-pentazolate energetic salts, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05340j/

    8778 Li Xinying, Wanli Zhang, Theoretical study on the nature of Gold-X(IVA) interaction, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1244542/v1

    8779 Aysha Fatima, Ghazala Khanum, Arun Sharma, et al., Experimental Spectroscopic, Computational, Hirshfeld Surface, Molecular Docking Investigations on 1H-Indole-3-Carbaldehyde, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2026989

    8780 Wangyang Ding, Zhouhong Xue, Jiayu Li, et al., Excited State Properties of Layered Two-Dimensional MSi2N4 (M = Mo,Cr and W) Materials from First-Principles Calculations, ECS J. Solid State Sci. Technol. (2022) https://iopscience.iop.org/article/10.1149/2162-8777/ac4c80/pdf

    8781 Huaxiang Leng, Yuxuan Wang, Juan Wang, et al., Dual-Emission GFP Chromophore-Based Derivative for Imaging and Discriminating Aβ Oligomers and Aggregates, Anal. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.1c03452

    8782 Riho Mitobe, Yui Sasaki, Wei Tang, et al., Multi-Oxyanion Detection by an Organic Field-Effect Transistor with Pattern Recognition Techniques and Its Application to Quantitative Phosphate Sensing in Human Blood Serum, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.1c21092

    8783 Wenjia Hao, Jin Bo, Lin Liao, et al., 1-Hydroxy-1,2,3,4-tetrazole and its transition metal complexes: A family of green high-energy catalysts for ammonium perchlorate, J. Solid State Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022459622000202

    8784 Zhihao Gong, Han Wang, Dimitris V. Vayenas, Qun Yan, Enhanced electrochemical removal of sulfadiazine using stainless steel electrode coated with activated algal biochar, J. Environ. Manage., 306, 114535 (2022) https://www.sciencedirect.com/science/article/pii/S0301479722001086

    8785 Haijie Zhang, Rui Gao, Hong Li, et al., Formation mechanism of typical aromatic sulfuric anhydrides and their potential role in atmospheric nucleation process, J. Environ. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1001074222000146

    8786 Vamshi M. Katukuri, Nikolay A. Bogdanov, Ali Alavi, Ab initio wavefunction analysis of electron removal quasi-particle state of NdNiO2 with fully correlated quantum chemical methods, Arxiv (2022) https://arxiv.org/pdf/2201.05495.pdf

    8787 Renxing Lin, Jian Xu, Mingyang Wei, et al., All-perovskite tandem solar cells with improved grain surface passivation, Nature (2022) https://www.nature.com/articles/s41586-021-04372-8

    8788 Hui Su, Xudan Dou, Dandan Xu, et al., Fe0-loaded superfine powdered activated carbon prepared by ball milling for synergistic adsorption and persulfate activation to remove aqueous carbamazepine, Chemosphere, 293, 133665 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0045653522001588

    8789 Hao Cheng, Chao Qin, Bing Yang, et al., Non-covalent binding interaction between phthalic acid esters and DNA, Environ. Int., 161, 107095 (2022) https://www.sciencedirect.com/science/article/pii/S0160412022000216

    8790 Ronald L. Birke, John R. Lombardi, DFT and TD-DFT Investigation of a Charge Transfer Surface Resonance Raman Model of N3 Dye Bound to a Small TiO2 Nanoparticle, Nanomaterials, 11, 1491 (2021) https://www.mdpi.com/2079-4991/11/6/1491

    8791 Maham Salim, Mahira Rafiq, Rasheed Ahmad Khera, et al., Amplifying the photovoltaic properties of azaBODIPY core based small molecules by terminal acceptors modification for high performance organic solar cells: A DFT approach, Solar Energy, 233, 31 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0038092X22000196

    8792 Frederik Philippi, Kateryna Goloviznina, Zheng Gong, Charge transfer and polarisability in ionic liquids: a case study, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp04592j/

    8793 Ke Zhou, Yang-Yang Zhang, Xiao-Tong Chen, Shu-Xian Hu, 12-Membered Ring Carbides with Stabilization of Actinide Atoms, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c03341

    8794 K.Rudharachari Maiyelvaganan, Muthuramalingam Prakash, Mahesh Kumar Ravva, Simultaneous Interaction of Graphene Nanoflakes with Cations and Anions: A Cooperativity Study. Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000147

    8795 Kaixuan Feng, Yuyan Hu, Tongcheng Cao, Effect of K-decoration on the generation and reduction of N2O onto a biochar surface, Fuel, 316, 123148 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122000199

    8796 Yu-ling Liu, He Huang, Yong-jin Peng, Fluorescent Probe for Simultaneous Detection of Human Serum Albumin and Sulfite: A Theoretical Analysis, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022001144

    8797 Xiaoying Ma, Siyuan Liu, Tao Liu, Theoretical investigation on the cycloaddition catalyzed by rhodium silylenoid to construct silicon-containing rings, Mol. Catal., 519, 112138 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468823122000268

    8798 Yuting Chu, Mingzhu Xia, Fengyun Wang, et al., The Uptake Performance and Microscopic Mechanism of Inorganic-organic Phosphorus Hybrid Amorphous Hydroxyapatite for Multiple Heavy Metal Ions, Coll. Surf. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775722001388 (Multiwfn was not properly cited!)

    8799 Li Tian-wei, Yang Feng, Ding Lu-jia, et al., Synthesis, characterization, and crystal structure of 2-oxo-5-nitro-3-(5-nitroimino-1,3,4-oxadiazole-2-yl)-pyrazine, Energ. Mater. Front. (2022) https://www.sciencedirect.com/science/article/pii/S266664722200001X

    8800 Xiujuan Wang, Shuang Gao, Junhua Chen, et al., Rotational Spectra of 2-Ethynylpyridine and Its Monohydrate: Influence of the Ortho-Substitution on Ring Geometry and Intermolecular Hydrogen Bonds, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c10013

    8801 Tianwei Mu, Manhong Huang, Gang Chen, Rui Zhang, Transport mechanisms and desalination performance of the PSF/UiO-66 thin-film composite membrane: a molecular dynamics study, Mol. Simulat. (2022) https://www.tandfonline.com/doi/abs/10.1080/08927022.2021.2025233

    8802 Jiaming Song, Naiyu Cui, Xuran Mao, et al., Sorption Studies of Tetracycline Antibiotics on Hydroxyapatite (001) Surface—A First-Principles Insight, Materials, 15, 797 (2022) https://www.mdpi.com/1996-1944/15/3/797

    8803 Shamsa Bibi, Shafiq Ur-rehman, Laryeb Khalid, et al., Investigation of the adsorption properties of gemcitabine anticancer drug with metal-doped boron nitride fullerenes as a drug-delivery carrier: a DFT study, RSC Adv., 12, 2873 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d1ra09319c

    8804 Bo Li, Hui Xu, Yanfeng Dang, K. N. Houk, Dispersion and Steric Effects on Enantio-/Diastereoselectivities in Synergistic Dual Transition-Metal Catalysis, J. Am. Chem. Soc. (2022) https://pubs.acs.org/doi/abs/10.1021/jacs.1c12664

    8805 Xiaoting Wang, Bin Li, Hui Wang, et al., Strong σ-Hole Triel-Bond between C5H5Tr (Tr=B, Al, Ga) and N‐base (N‐base =NCH, NH3, NC-): Cooperativity and Solvation Effects, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422000446

    8806 Xiaosong Xu, Renfa Zhang, Wenxin Xia, et al., Density Functional Theory Study of CL-20/Nitroimidazoles Energetic Cocrystals in an External Electric Field, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000202

    8807 M?nica Sá, Jorge M.G. Sarragu?a, Francisco F.de Sousa, et al., Structural, thermal, vibrational, solubility and DFT studies of a tolbutamide co-amorphous drug delivery system for treatment of diabetes, Int. J. Pharmaceut. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0378517322000539

    8808 Chaofeng Zhao, Lu Sun, Yuejie Ai, Weiwei Liu, Adsorption dynamics and intrinsic mechanism of POPs on corrole-based COF: A computational study, J. Clean. Prod. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0959652622002074

    8809 Lei Liu, Ran Ding, Yueyuan Mao, Bingqing Sun, Theoretical Investigations on the Nitro-explosive Sensing Process of a MOF Sensor: Roles of Hydrogen Bond and π-π Stacking, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422000604

    8810 Jie Zeng, Shicheng Dong, Chenshu Dai, Jun Zhu, Predicting Dinitrogen Activation by Five-Electron Boron-Centered Radicals, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c03546

    8811 Xueyan Liu, Minshu Cui, Kangping Cui, et al., Construction of Li/K dopants and cyano defects in graphitic carbon nitride for highly efficient peroxymonosulfate activation towards organic contaminants degradation, Chemosphere, 294, 133700 (2022) https://www.sciencedirect.com/science/article/abs/pii/S004565352200193X

    8812 Yuanxiang Mao, Jialiang Liang, Lei Jiang, et al., A comparative study of free chlorine and peroxymonosulfate activated by Fe(II) in the degradation of iopamidol: Mechanisms, density functional theory (DFT) calculatitons and formation of iodinated disinfection by-products, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722002601

    8813 Jianan Chen, Zhipeng Li, Yanrong Jiang, et al., Study of electronic structures and the micro-solvation effect of SO3– and HSO3– in atmospheric aerosols, J. East China Normal Univ., 2022, 31 https://xblk.ecnu.edu.cn/CN/10.3969/j.issn.1000-5641.2022.01.005

    8814 S. Sebastian, S. Sylvestre, N. Sundaraganesan, et al., Conformational analysis, Molecular Structure, Spectroscopic, NBO, Reactivity Descriptors, Wavefunction and Molecular Docking Investigations of 5,6-dimethoxy-1-indanone: A potential anti Alzheimer’s Agent, Heliyon (2022) https://www.sciencedirect.com/science/article/pii/S2405844022001098

    8815 Q. H. Zhang, Y.Y. Li, Y. Lei, et al., Comparison of the synergistic inhibition mechanism of two eco-friendly amino acids combined corrosion inhibitors for carbon steel pipelines in oil and gas production, Appl. Surf. Sci., 583, 152559 (2022) https://www.sciencedirect.com/science/article/abs/pii/S016943322200143X

    8816 Hao Su, Xuepeng Zhang, Guoqing Zhang, 2D-Map of Intermolecular Interactions in Organic Chemistry Reveals Underrepresented Area of Research, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/60c755624c89194b40ad46a9

    8817 Sushma Priya Yeddu, Pooventhiran Thangaiyan, Adamilli Veeraiah, et al., Vibrational Spectral Studies, Quantum Mechanical Properties, and Biological Activity Prediction and Inclusion Molecular Self-Assembly Formation of N-N'-Dimethylethylene Urea, Biointerf. Res. Appl. Chem., 12, 3996 (2022) https://doi.org/10.33263/BRIAC123.39964017

    8818 Gang Cheng, Bo Tan, Zhaolun Zhang, et al., Characteristics of coal-oxygen chemisorption at the low-temperature oxidation stage: DFT and experimental study, Fuel, 315, 123120 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236121029793

    8819 Xianyong Hong, Sidi Zhu, Mingzhu Xia, et al., Investigation of the Efficient Adsorption Performance and Adsorption Mechanism of 3D Composite Structure La Nanosphere-coated Mn/Fe Layered Double Hydrotalcite on Phosphate, J. Colloid Interf. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021979722001692

    8820 S. Sowrirajan, N. Elangovan, G. Ajithkumar, K. P. Manoj, (E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2021.2006245

    8821 Huanxin Guo, Huidong Zhang, Shuaijun Liu, et al., Efficient and Stable Methylammonium-Free Tin-Lead Perovskite Solar Cells with Hexaazatrinaphthylene-Based Hole-Transporting Materials, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.1c22659

    8822 Yan Zhang, Yongsheng Yang, Ying Xue, Elucidating mechanism and reactivity of reaction between donor-acceptor-acceptor 1,3-bisdiazo compound and cinnamyl alcohol catalyzed by Rh2(OAc)4: a DFT study, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d1nj05542a/

    8823 Yaxin Gao, Huta Banjade, Menghao Wu, Puru Jena, SbCl4: An Exceptional Superhalogen as the Building Block of a Mixed Valence Supercrystal with Unconventional Ferroelectricity, J. Phys. Chem. Lett., 13, 1049 (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c04119

    8824 Sidi Zhu, Yexiang Chen, Muhammad Asim Khan, et al., In-Depth Study of Heavy Metal Removal by an Etidronic Acid-Functionalized Layered Double Hydroxide, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.1c22035

    8825 Ledong Zhu, Mark A. Maskeri, Melissa Ramirez, et al., Computational Exploration of Anomalous Regioselectivities in Cycloadditions of Ketenes to Oxazolines, J. Org. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.joc.2c00001

    8826 Honglei Wang, Yanliang Zhao, Huixuan Zhao, et al., In silico design of metal-free hydrophosphate catalysts for hydrogenation of CO2 to formate, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp04582b/

    8827 Irina S. Aliyarova, Elena Yu. Tupikina, Daniil M. Ivanov, Vadim Yu. Kukushkin, Metal-Involving Halogen Bonding Including Gold(I) as a Nucleophilic Partner. The Case of Isomorphic Dichloroaurate(I)·Halomethane Cocrystals, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c03482

    8828 Ying-Ying Peng, Bi-Fei Li, Peng Li, et al., Modification of the Second Harmonic Generation and Fluorescence Efficiency of D289 Dye Based on a Donor–Acceptor Structure, J. Phys. Chem. C (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c09862

    8829 Yaxu Sun, Xiaoyan Jia, Ru Yang, et al., Deep eutectic solvents boosting solubilization and Se-functionalization of heteropolysaccharide: Multiple hydrogen bonds modulation, Carbohyd. Polym. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0144861722000637

    8830 K. Thibi Mol, T. F. Abbs Fen Reji, H. Marshan Robert, Synthesis, Spectroscopic Investigation And Quantum Chemical Computation Of 2-(2-Arylamino-4-Aminothiazol-5-Oyl) Naphthalene Derivatives, J. Cryst. Growth. (2022) https://www.sciencedirect.com/science/article/pii/S0022024822000410 (Multiwfn was not properly cited!)

    8831 Sabir Ali Siddique, Hasnain Sajid, Mazhar Amjad Gilani, et al., Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000196

    8832 Lu Zhang, Xinyu Zhang, Ci Wei, et al., Interface engineering of Z-scheme α-Fe2O3/g-C3N4 photoanode: Simultaneous enhancement of charge separation and hole transportation for photoelectrocatalytic organic pollutant degradation, Chem. Eng. J., 435, 134873 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722003801 (Multiwfn was not properly cited!)

    8833 Siwei Yang, Yaxuan Cheng, Huiling Liu, Xuri Huang, Catalytic activity of Ru-N4 doped vacancy fullerenes (Ru-N4-C54 and Ru-N4-C64) for oxygen reduction and CO oxidation: A density functional theory investigation, Appl. Organomet. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6577

    8834 Alessandro Dessì, Barbara Sechi, Roberto Dallocchio, et al., Comparative enantioseparation of planar chiral ferrocenes on polysaccharide-based chiral stationary phases, Chirality (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/chir.23417

    8835 Rui Sun, Bo Jin, Bin Huo, et al., Planar pentacoordinate carbon in a sulphur-surrounded boron wheel: The global minimum of CB5S5+, Chem. Commun. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cc/d1cc07313c/

    8836 Xiaojun Ning, Han Dang, Runsheng Xu, et al., Co-hydrothermal carbonization of biomass and PVC for clean blast furnace injection fuel production: Experiment and DFT calculation, Renew. Energ. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0960148122000921

    8837 Citra Deliana Dewi Sundari, Atthar Luqman Ivansyah, Octia Floweri, et al., Insights into the intermolecular interactions and temperature-concentration dependence of transport in ionic liquid-based EMI-TFSI/LiTFSI electrolytes, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d1nj05489a/

    8838 Yong Qin, Xijun Wu, Nan Zhou, et al., The simulation study of transport performance of HU drugs on functionalized graphene nanosheets based on the Density Functional Theory, Comput. Theor. Chem., 1209, 113604 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000172

    8839 Huangmei Zhou, Yu Zhao, Xihang Chen, Sanjun Zhang, Ultrafast spectroscopic studies of the pH responsive 9-acridinecarboxylic acid as a ratiometric and fluorescence lifetime pH indicator, Microchem. J., 176, 107240 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0026265X22000686

    8840 Changjiao Shang, Yunjian Cao, Chaofan Sun, Yuanzuo Li, Comparison of the excited-state proton transfer and single electron transfer mechanisms of the natural antioxidant Juglone and its dimer 3,3′-bijuglone, J. Photochem. Photobiol. A, 427, 113825 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1010603022000569

    8841 Qi Li, Yu Wan, Qiao Zhou, et al., Exploring the effect of nitrile substituent position on fluorescence quantum yield of ESIPT-based oxazoline derivatives: A TDDFT investigation, Spectrochim. Acta A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522001019

    8842 Yunsheng Xue, Mohan Chen, Zheng Li, et al., Effects of hydroxyl group, glycosylation and solvents on the antioxidant activity and mechanism of maclurin and its derivatives: Theoretical insights, J. Mol. Liq., 351, 118609 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222001465

    8843 Ramling S. Mathpati, Abhishek Kumar Yadav, Vikas D. Ghule, Srinivas Dharavath, Potential energetic salts of 5,5′-methylenedi(4H-1,2,4-triazole-3,4-diamine) cation: Synthesis, characterization and detonation performance, Energ. Mater. Front. (2022) https://www.sciencedirect.com/science/article/pii/S2666647222000161

    8844 Chensen Li, Alastair K. Harrison, Yuchao Liu, et al., TADF Dendronized Polymer with Vibrationally Enhanced Direct Spin-Flip between Charge-Transfer States for Efficient Non-doped Solution-Processed OLEDs, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/pii/S1385894722004302

    8845 Umida Tillaeva, Jamshid Ashurov, Gulnora Tillaeva, et al., Structural characterization of benzketozone monohydrate, Zeitschrift für Naturforschung B (2022) https://www.degruyter.com/document/doi/10.1515/znb-2021-0170/html

    8846 Guangmao Li, Shengya Qiao, Chen Zhu, et al., Methane and Acetylene Detection in Transformer Oil Based on Raman Spectroscopy, 2021 11th International Conference on Power and Energy Systems (ICPES) (2021) https://ieeexplore.ieee.org/abstract/document/9683938

    8847 Xuan Meng, Liying Song, Jinfeng Zhao, et al., Theoretical insights into effects of solvent polarity on excited-state N–H proton transfer behavior for a new fluorophore of 3-tosylamino-N-cyclohexylphthalimide, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4320

    8848 Saurodeep Mandal, Koushik Pramanik, Sujoy Das, et al., Spectroscopic and Computational Studies on a Dansyl Based Luminescent Probe: Detection of Water Contaminant in Hygroscopic Deuterated Solvents, Lett. Org. Chem., 19, 71 (2022) https://www.ingentaconnect.com/content/ben/loc/2022/00000019/00000001/art00014

    8849 Hasan Can Gulbalkan, Zeynep Pinar Haslak, Cigdem Altintas, et al., Multi-Scale Computational Screening to Accelerate Discovery of IL/COF Composites for CO2/N2 Separation, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/pii/S1383586622001381

    8850 Qiang Chen, Meifang Liu, Xiangdong Liu, et al., Controlled Preparation of PAMS Hollow Core Microcapsules with High Uniformity and Its Application in the Production of GDP Fuel Capsules for ICF Engineering, Fund. Res. (2022) https://www.sciencedirect.com/science/article/pii/S2667325822000437

    8851 Kai Zhang, Qun Zhang, Muzhen Li, et al., Theoretical Study on the Light-Emitting Mechanism of Multifunctional Thermally Activated Delayed Fluorescence Molecules, J. Phys. Chem. C (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c10612

    8852 Mengyao Hao, Davin Tan, Weijie Chi, Ze-Sheng Li, A π-Extended Triphenylamine Based Hole-Transporting Material for Dopant-Free Perovskite Solar Cells: via the Heteroatom Substituted, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05503h/

    8853 Xiao Zhao, Weihua Zhu, Optimization and design for the curing process of solid azide propellant: Influence of typical components on the curing reactions of PBT binders with TDI, J. Chin. Chem. Soc. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202100510

    8854 T.-L. Jiang, W.-Z. Li, Q.-F. Gao, et al., Syntheses, crystal structures and Hirshfeld surface analysis of (Z)-3-[(3-acetyl-2-hy-droxy-phen-yl)amino]-2-bromo-prop-2-enal and a novel ZnII complex, Acta Cryst., C78, 123 (2022) https://scripts.iucr.org/cgi-bin/paper?lf3125

    8855 Rehana Bano, Muhammad Arshad, Tariq Mahmood, et al., Superalkali (Li2F, Li3F) doped Al12N12 electrides with enhanced static, dynamic nonlinear optical responses and refractive indices, Mater. Sci. Semicond. Proc., 143, 106518 (2022) https://www.sciencedirect.com/science/article/abs/pii/S136980012200066X

    8856 Xue-Qian Huang, Xun-Lei Ding, Jian Wang, et al., Exploring Trimetallic Clusters Containing Alkali and Alkaline Earth Metal Atoms with High Activity for Nitrogen Activation, ResearchGate (2022) https://www.researchsquare.com/article/rs-1262399/v1

    8857 Saikat Roy1and, Anakuthil Anoop, Insights into the active catalyst formation in palladium catalyzed coupling reaction from di-nuclear palladium acetate: A DFT study, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/61f321ebe4d9b8f15bfa4fbc

    8858 Lu Liu, Yue-Ming Yu, Yue-Ming Yu, et al., The First Cocrystallization of Milrinone with Nutraceuticals: The Adjusting Effects of Hydrophilicity/Hydrophobicity in Cavities on the In Vitro/In Vivo Properties of the Cocrystals, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01143

    8859 Ying Tian, Jiayi Li, Han Hu, et al., Acid-Triggered, degradable and high strength-toughness copolyesters: Comprehensive experimental and theoretical study, J. Hazard. Mater. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0304389422001807

    8860 Ali Yildirim, F. A. Celik, Musa ??buk, Engin Yilmaz, Investigation of bond orientational order of new Schiff base and theoretical study on Covid-19 activity: A molecular dynamics based on DFT and molecular docking analysis, Chem. Phys. Lett., 792, 139390 (2022) https://www.sciencedirect.com/science/article/pii/S0009261422000574

    8861 Wannian Zhang, Kai Wang, Caiping Wang, et al., Enhanced Oil Recovery: QM/MM Based Descriptors for Anionic Surfactant Salt-Resistance, Coll. Surf. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775722001765

    8862 Nicholas Dimakis, Sanju Gupta, Razeen Wadud, Muhammad I. Bhatti, Dry and hydrated defective molybdenum Disulfide/Graphene bilayer heterojunction under strain for hydrogen evolution from water Splitting: A First-principle study, Comput. Mater. Sci., 205, 111234 (2022) https://www.sciencedirect.com/science/article/abs/pii/S092702562200043X

    8863 Yuanchun Han, Shuai Zhang, Zhipeng Wang, et al., Searching new structures of ruthenium-doped in small-sized silicon clusters: RuSin(n?=?3–13) clusters, Eur. Phys. J. Plus, 137, 186 (2022) https://link.springer.com/article/10.1140/epjp/s13360-022-02394-3

    8864 Mingzhu Ren, Jing Wang, Zhengyang Wang, et al., Activated carbon adsorption coupled with ozonation regeneration for efficient removal of chlorobenzene, J. Environ. Chem. Eng. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2213343722001920

    8865 Jinyu Chang, Yuan Yao, Yangfeng Xia, et al., Preparation of 5-methyl-3,5-dipropyl-2-pyrazoline catalyzed by chloroaluminate ionic liquids, J. Mol. Struct., 1256, 132539 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002125#!

    8866 Na Hou, Xiao-Hui Fang, Ran Feng, DFT study of the influence of boron/nitrogen substitution on the electronic and nonlinear optical properties of the benzene-substituted graphdiyne fragment, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000421

    8867 Mei-Zhen Ao, Xiao-Qin Lu, Yue-Wen Mu, et al., La@[La5&B30]0/?/2?: endohedral trihedral metallo-borospherenes with spherical aromaticity, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05644a/

    8868 Wanjie Song, Xian Liang, Yang Zhang, et al., Hydrogen bonding assisted OH? transport under low humidity for rapid start-up in AEMFCs, J. Membrane Sci., 647, 120303 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0376738822000527 (Multiwfn was not properly cited!)

    8869 Ting Zhang, Yichan Wen, Zhelun Pan, et al., Overcoming Acidic H2O2/Fe(II/III) Redox-Induced Low H2O2 Utilization Efficiency by Carbon Quantum Dots Fenton-like Catalysis, Environ. Sci. Technol. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c06276

    8870 Yong-Mei Chai, Hong-Bin Zhang, Xiao-Yi Zhang, Lan-Qin Chai, et al., X-ray structures, spectroscopic, antimicrobial activity, ESP/HSA and TD/DFT calculations of Bi(III) complex containing imidazole ring, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022001909 (Multiwfn was not properly cited!)

    8871 Aysha Fatima, Ghazala Khanum, Indresh Verma, et al., Synthesis, Characterization, Crystal Structure, Hirshfeld Surface, Electronic Excitation, Molecular Docking, and DFT Studies on 2-Amino Thiophene Derivative, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2032769

    8872 Misbah Asif, Hasnain Sajid, Khurshid Ayub, et al., Highly accurate DFT investigation for triggering the ultra-strong static and dynamic nonlinear optical properties of superalkali doped aminated graphdiyne (NH2-GDY) donor-π-acceptor (D-π-A) quantum dots, Polyhedron, 215, 115695 (2022) https://www.sciencedirect.com/science/article/abs/pii/S027753872200047X

    8873 Xincheng Zhang, Yanfei Hu, Yuquan Yuan, et al., Structure and electronic properties of neutral and anionic boron clusters doped with two tantalum atoms, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2029964

    8874 Steve Scheiner, Sarah Hunter, Influence of Substituents in the Benzene Ring on the Halogen Bond of Iodobenzene with Ammonia, ChemPhysChem (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200011

    8875 Fubin Pei, Yi Wu, Shasha Feng, et al., Palladium Nanoparticle-Modified Carbon Spheres @ Molybdenum Disulfide Core-Shell Composite for Electrochemically Detecting Quercetin, Chemosensors, 10, 56 (2022) https://www.mdpi.com/2227-9040/10/2/56

    8876 J. D. Deephlin Tarika, X. D. Divya Dexlin, A. Rathika, et al., Computational Insights on Charge Transfer and Non-Covalent Interactions of Antibacterial Compound 4-Dimethylaminopyridinium Pyridine-2-Carboxylate Pentahydrate, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022001983

    8877 Zouhair Lakbaibi, Adil Jaafar, Abdelmalik EL Aatiaoui, Mohamed Tabyaoui, Effect of the explicit solvation of 2-propanol on the Darzens reaction mechanism: A computational study, Comput. Theor. Chem., 1209, 113628 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X2200041X

    8878 Ling Zhang, Mohan Chen, Zheng Li, et al., Photophysical properties and sensing mechanism of fluorescent coumarin–chalcone hybrid for biothiols: A theoretical study, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4324

    8879 Zhen Yu, Hari Krishna Bisoyi, Xu-Man Chen, et al., An Artificial Light-Harvesting System with Controllable Efficiency Enabled by an Annulene-Based Anisotropic Fluid, Angew. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202200466

    8880 Yan-rong Zhao, Guo-an Zou, Haji Akber Aisa, Guaianolides and unusual 3-oxa-guaianolides from Artemisia macrocephala, Phytochem., 197, 113108 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0031942222000243

    8881 Km. Pooja, Aysha Fatima, Arun Sharma, et al., Experimental, Theoretical, Hirschfeld surface, Electronic excitation and Molecular docking studies on fomepizole(4-Methyl-1H-Pyrazole), J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002228

    8882 Neha Singh, Aysha Fatima, Meenakshi Singh, et al., Exploration of experimental, theoretical, Hirshfeld surface, molecular docking and electronic excitation studies of Menadione:A potent anti-cancer agent, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222002070

    8883 Yueyue Shao, Tian Lu, Minjie Li, Wencong Lu, Theoretical exploration of diverse electron-deficient core and terminal groups in A–DA′D–A type non-fullerene acceptors for organic solar cells, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d1nj04571g/

    8884 Numan Yuksel, Ahmet Kose, M. Ferdi Fellah, A DFT investigation of hydrogen adsorption and storage properties of Mg decorated IRMOF-16 structure, Coll. Surf. A, 641, 128510 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775722002643

    8885 Cheng-Gang Li, Ying-Qi Cui, Hao Tian, et al., Study on structures, electronic, spectral and thermodynamic properties of Lanthanide-doped boron-based MBn? (M=La, Ce, Pr; n=8, 9) clusters, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002393

    8886 Tongyun Zhang, Chengping Zhang, Xiaoxun Ma, Hengdao Quan, Synthesis of 3,3,3-trifluoropropyne from chlorotrifluoropropene isomers in liquid phase, J. Fluorine Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022113922000045

    8887 T. Pooventhiran, Bhavya S. Gangadharappa, Ola A. Abu Ali, et al., Study of the structural features and solvent effects using ab initio molecular dynamics and energy decomposition analysis of Atogepant in water and ammonia, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222002094

    8888 Nana Ma, Wenyue Guo, Zhu Zhu, Guisheng Zhang, Third-Order Nonlinear Optical Property Contrast as Self-Assembly Recognition for Nanorings?C60, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/nj/d1nj06079a

    8889 Halit Mu?lu, Belma Zengin Kurt, Fatih S?nmez, et al., Preparation, antioxidant activity, and theoretical studies on the relationship between antioxidant and electronic properties of bis(thio/carbohydrazone) derivatives, J. Phys. Chem. Solids (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022369722000464

    8890 Debayan Mitra, Zack D. Lasner, Guo-Zhu Zhu, et al., Pathway Towards Optical Cycling and Laser Cooling of Functionalized Arenes, Arxiv (2022) https://arxiv.org/pdf/2202.01685.pdf

    8891 Xunfan Liao, Hongqiao Pei, Heng Zhao, et al., The synergistic effects of central core size and end group engineering on performance of narrow bandgap nonfullerene acceptors, Chem. Eng. J., 435, 135020 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722005265

    8892 Na Liu, Qingzhong Li, Steve Scheiner, et al., Spodium and tetrel bonds involving Zn(II)/Cd(II) and their interplay, Chem. Phys., 556, 111470 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0301010422000258

    8893 Felipe E. Gallegos, Lorena M. Meneses, Sebastián A. Cuesta, et al., Computational Modeling of the Interaction of Silver Clusters with Carbohydrates, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c04149

    8894 Progress Towards a One-Electron Model for the Non-valence Correlation-bound Anions of Polycyclic Aromatic Hydrocarbons

    8895 Devin Mark Mulvey, Kenneth D. Jordan, Progress Towards a One-Electron Model for the Non-valence Correlation-bound Anions of Polycyclic Aromatic Hydrocarbons, Elect. Struct. (2022) https://iopscience.iop.org/article/10.1088/2516-1075/ac522a/meta

    8896 Jia Deng, Zheng Fang, Yitao Dai, Lizhi Huang, Electrochemical Dechlorination of Trichloroethylene by Manganese Phthalocyanine: Performance and Mechanisms, Strategic Planning for Energy and the Environment, 40, 437 (2021) https://www.journal.riverpublishers.com/index.php/SPEE/article/view/3288

    8897 Michael A. K. Weinhart, Synthesis and Reactivity of Donor Stabilized Monomeric Pnictogenylalanes and –Gallanes, PhD dissertation of UNIVERSITY OF REGENSBURG (2022) https://epub.uni-regensburg.de/44879/1/THESIS.pdf

    8898 Deepali Ahluwalia, Anil Kumar, Sudhir G. Warkar, et al., Uncovering the geometrical aspects of intramolecular hydrogen bond in meta-benziporphodimethenes through molecular tailoring approach, Comput. Theor. Chem., 1209, 113631 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000445

    8899 Yanke Jiang, Qianqian Cao, Yuanqiang Wang, et al., Influence of periodic heteroatom substitution in the aryl rings on optical properties and thermal stability of diarylethene derivatives, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002022

    8900 Inna N. Kolesnikova, Nikolai A. Chegodaev, Pavel Yu. Sharanov, Igor F. Shishkov, Equilibrium molecular structure and intramolecular interactions of picolinic acid hydrazide, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422001142 (Multiwfn was not properly cited!)

    8901 Xinze Wu, Xiaoqian Wang, Yalan Hu, et al., Adsorption mechanism study of multinuclear metal coordination cluster Zn5 for anionic dyes congo red and methyl orange: experiment and molecular simulation, Appl. Surf. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0169433222003269

    8902 Faith S. Patrick-Inezi, Wilfred Emori, Hitler Louis, et al., Analeptic activity of 2-Hydroxyl-5-Nitrobenzaldehyde: Experimental, DFT studies, and in silico molecular docking approach, Healthcare Analytics (2022) https://www.sciencedirect.com/science/article/pii/S2772442522000089

    8903 Aleksandar M. Oklje?a, Vidak N. Rai?evi?, Dimitar S. Jakimov, Olivera R.Klisuri?, Synthesis, structural, computational, and antiproliferative activity studies of new steroidal tetrazole derivatives, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002502

    8904 Mubashar Ilyas, Ali Raza Ayu, Rao Aqil Shehzad, et al., A DFT approach for finding therapeutic potential of two dimensional (2D) graphitic carbon nitride (GCN) as a drug delivery carrier for curcumin to treat cardiovascular diseases, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002204

    8905 Naveen Masimukku, Dalius Gudeika, Dmytro Yu Volyniuk, et al., Bipolar 1,8-naphthalimides showing high electron mobility and red AIE-active TADF for OLED applications, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d1cp05942d

    8906 X. D. Divya Dexlin, J. D. Deephlin Tarika, M. Sethuram, T. Joselin Beaula, Synthesis, Vibrational Depictions, IRI Interpretations and Docking Research on Coordination Metal Complex Diaqua Aspartato Zinc (II) Monohydrate using DFT Approach, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222002240

    8907 Mohsen Doust Mohammadi, Hewa Y Abdullah, Weak intermolecular interactions of cysteine on BNNT, BNAlNT and BC2NNT: a DFT investigation, Bull. Mater. Sci., 45, 33 (2022) https://link.springer.com/article/10.1007/s12034-021-02611-2

    8908 Sihan Sun, Mingzhu Ren, Fusheng Pan, et al., Degradation of potassium alkyl xanthogenate in wet air oxidation: enhancement method, degradation mechanism and structure impact, J. Environ. Chem. Eng. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2213343722002226

    8909 Cong Huang, Zhuang Hao, Ziran Wang, et al., An Ultraflexible and Transparent Graphene-Based Wearable Sensor for Biofluid Biomarkers Detection, Adv. Mater. Technol. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/admt.202101131

    8910 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, S. Aayisha, DFT Conformational, Wavefunction Based Reactivity Analysis, Docking and MD Simulations of a Carboxamide Derivative with Potential Anticancer Activity, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2032765

    8911 Chen Xing, Wen-Qiang Cui, Yue Zhang, et al., Ultrasound-assisted deep eutectic solvents extraction of glabridin and isoliquiritigenin from Glycyrrhiza glabra: Optimization, extraction mechanism and in vitro bioactivities, Ultrason. Sonochem., 83, 105946 (2022) https://www.sciencedirect.com/science/article/pii/S1350417722000396

    8912 Yong Yang, Zhaohong Liu, Qingmin Song, et al., The merger of vinyl-N-triftosylhydrazones and silver catalysis to enable stereoselective vinylcyclopropanation of alkenes, Chem. Catal. (2022) https://www.sciencedirect.com/science/article/pii/S2667109322000379

    8913 Xiulan Wu, Chengbin Gong, Xin Jiang, et al., Face-to-face order-packed mode promotes thermally activated delayed fluorescence to achieve stronger aggregation-induced emission, J. Sci.: Adv. Mater. Dev. (2022) https://www.sciencedirect.com/science/article/pii/S2468217922000168

    8914 Yu-Qing Liu, Cheng-Gang Song, Gang Ding, et al., High-Performance Functional Fe-MOF for Removing Aflatoxin B1 and Other Organic Pollutants, Adv. Mater. Interf. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/admi.202102480

    8915 Shaopu Li, Yong Kang, Polymerization mechanism of polyferric aluminum phosphatic sulfate (PFAPS) and its flocculation effect on simulated dye wastewater, Korean J. Chem. Eng. (2022) https://link.springer.com/article/10.1007/s11814-021-1034-7

    8916 Zhaoyang Yin, Wei Huang, Zhiwei Zeng, et al., Reducing the Electron Delocalization of FOX-7 toward a Thermally Stable Explosive as a Hexanitrosilbene (HNS) Replacement, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01411

    8917 Long-Jiang Gao, Jia-Wei Lai, Gang Yang, Hai-Yang Liu, Theoretical investigation of Ga-corrole based dyes with different spatial structure for dye-sensitized solar cells, Comput. Theor. Chem., 1209, 113633 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000469

    8918 Baili Zhu, Yunpeng Jin, Jingying Chu, et al., Photochromic Characteristics, Photomodulated Luminescence and Ammonia Vapor Sensing Properties of Three D-A Supramolecular Assemblies, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002824

    8919 Yang Wu, Juan Chen, Huinan Che, et al., Boosting 2e? .. in garland carbon nitride with carbon defects for high-efficient photocatalysis-self-Fenton degradation of 2,4-dichlorophenol, Appl. Catal. B, 307, 121185 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926337322001254

    8920 Iqra Zubair, Rasheed Ahmad Kher, Sahar Javaid Akram, et al., Tuning the optoelectronic properties of Indacenodithiophene based derivatives for efficient photovoltaic applications: A DFT Approach, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422001269 (Multiwfn was not properly cited!)

    8921 Lingjie Zhang, Zhisheng Ke, Wenzhe Wang, et al., Enhanced removal of multiple metal ions on S-doped graphene-like carbon-supported layered double oxide: Mechanism and DFT study, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622001964 (Multiwfn was not properly cited!)

    8922 Qizhou Chen, Wenxiu Liu, Zhicheng Ye, et al., Molecular Dynamics Simulations and Quantitative Calculations on Photo-responsive Behavior of Wormlike Micelles Constructed by Gemini Surfactant 12-3-12·2Br? and Cinnamates with Different Ortho-substituents, Coll. Surf. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775722002308

    8923 Anfel Benhassine, Mohamed Imed Chouiter, Mounira Kara Ali, et al., New Cd(II) complex derived from (1-methylimidazol-2-yl)methanol: synthesis, crystal structure, spectroscopic study, DFT and TD-DFT calculations, antimicrobial activity and free-radical scavenging capacity, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002563

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    8942 Arianna C. Ragusa, Andrew J. Peloquin, Colin D. McMillen, William T. Pennington, 2,5-Diiodothiophene: A Versatile Halogen Bonding Synthon for Crystal Engineering, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01466

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    8944 Ya-Nan Yang, Lei Qiao, Zhong-Ming Sun, [Cd(Sn9)2]6? and [Cd(Ni@Sn9)2]6?: Reactivity and coordination chemistry of empty and Ni-centered [Sn9]4? Zintl ions, Chin. Chem. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1001841722001267

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    8949 Mengdi Guo, Qiuhao Yi, Chaonan Cui, et al., Gas-Phase Synthesis of Metal Olefins: Plasma-Assisted Methane Dehydrogenation and C═C Bond Formation, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c10012

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    8962 Bin Yang, Xi-Ling Xu, Wei-Jun Zheng, Hong-Guang Xu, Structural Evolution and Bonding Properties of Cr2Sin– (n = 1–12) Clusters: Mass-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c10810

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    8966 Maximilian Roca Jungfer, Ernesto Schulz Lang, Ulrich Abram, Solvents and Ligands Matter: Structurally Variable Palladium and Nickel Clusters Assembled by Tridentate Selenium- and Tellurium-Containing Schiff Bases, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c00076

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    8969 Haijie Zhang, Wei Wang, Hong Li, et al., A theoretical study on the formation mechanism of carboxylic sulfuric anhydride and its potential role in new particle formation, RSC Adv., 12, 5501 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra00226d

    8970 Wanxiang Zhang, Yasen Dai, Jiafu Xing, et al., Molecular mechanism and extraction performance evaluation of diethylene glycol-based DES for extraction desulfurization process of fuel oil, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222003221

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    8973 Swapan Sinha, Subhra Das, Gourisankar Roymahapatra, Santanab Giri, Imidazolium based superalkalis as building block for Lewis base, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000524

    8974 Wei-Jie Liu, Eilhann Kwon, Nguyen Nhat Huy, et al., Facilely-prepared sulfide-doped Co3O4 nanocomposite as a boosted catalyst for activating Oxone to degrade a sunscreen agent, J. Taiwan Inst. Chem. Eng., 133, 104253 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1876107022000529

    8975 Hang Xu, Jun Ma, Mingmei Dinga, Zongli Xie, Mechanistic insights into the removal of PFOA by 2D MXene/CNT membrane with the influence of Ca2+ and humic acid, Desalination, 529, 115643 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0011916422000984

    8976 Ahmet Kose, Numan Yuksel, M. Ferdi Fellah, Hydrogen adsorption on Ni doped carbon nanocone, Diam. Relat. Mater., 124, 108921 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0925963522001030

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    8978 Meysam Madahi, Dadkhoda Ghazanfari, Sayed Ali Ahmadi, Theoretical Study of the Chemical Properties and the Reaction Pathway of Decarbonylative Alkylative Esterification of Styrenes with Aliphatic Aldehydes, J. Chem., 2022, 4842630 (2022) https://www.hindawi.com/journals/jchem/2022/4842630/

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    8980 Jun Li, Mingwei Cui, Huan Yang, et al., Ligand-field regulated superalkali behavior of the aluminum-based clusters with distinct shell occupancy, Chin. Chem. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S100184172200153X

    8981 Wenchao Ji, Xiuhua Xiao, Feiyue Li, et al., Theoretical insight into mercury species adsorption on graphene-based Pt single-atom catalysts, RSC Adv., 12, 5797 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d1ra08891b

    8982 Sahar Salmanzadeh Otaghsaraei, Mohammad Kazemeini, Saeed Hasannia, Ali Ekramipooya, Deep oxidative desulfurization via rGO-immobilized tin oxide nanocatalyst: Experimental and theoretical perspectives, Adv. Powder Technol., 33, 103499 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0921883122000772

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    8986 Theanchai Wiwasuku, Adulvit Chuaephon, Upeksha Habarakada, et al., A Water-Stable Lanthanide-Based MOF as a Highly Sensitive Sensor for the Selective Detection of Paraquat in Agricultural Products, ACS Sustainable Chem. Eng. (2022) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c07966

    8987 Bhupendra P. Mali, Soumya Ranjan Dash, Anupam Biswas, et al., Polymorphs of Green Fluorescence Protein Chromophore Analogue: Fluorescence Switching with Thermal Stimuli, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01459

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    8989 Yuanyuan Wang, Liping Wang, Feng Zhang, et al., Structure Analysis and Insight into Hydrogen Bond and van der Waals Interactions of Etoricoxib Cocrystals and Cocrystal Solvate, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022003386

    8990 Zhennan Zhao, Yuchao Liu, Lei Hua, et al., Activating Energy Transfer Tunnels by Tuning Local Electronegativity of Conjugated Polymeric Backbone for High-Efficiency OLEDs with Low Efficiency Roll-Off, Adv. Funct. Mater. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202200018

    8991 Zhou Lu, Alfredo Burini, Roy N. McDougald, et al., Soft Metal Cations Trigger Sandwich-Cluster Luminescence of a New Au(I)-Vinylimidazolate Cyclic Trinuclear Complex, Eur. J. Inorg. Chem. (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/ejic.202101056

    8992 Xiaofan Li, Guochun Lv, Ning Wang, et al., Theoretical insights into the transformation mechanism and eco-toxicity effects of 5-fluorouracil by O3 and ·OH in waters, Process Saf. Environ. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0957582022001707

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    8994 Yunwen Tao, Wenli Zou, Sadisha Nanayakkara, Elfi Kraka, LModeA-nano: A PyMOL Plugin for Calculating Bond Strength in Solids, Surfaces, and Molecules via Local Vibrational Mode Analysis, J. Chem. Theory Comput. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.1c01269

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    9005 Qihui Wang, Dongya Li, Zeyu Guan, et al., Tuning the Surface Electronic State by the introduction of Mn on Fe2O3 to boost the Activity of Peroxymonosulfate, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S138358662200185X

    9006 Peng-Chao Shi, Duan-Hui Si, Ming-Shui Yao, et al., Spiral effect of helical carbon nanorods boosting electrocatalysis of oxygen reduction reaction, Sci. China Mater. (2022) https://link.springer.com/article/10.1007/s40843-021-1919-5

    9007 Lamya H. Al-Wahaibi, Mohnad Abdalla, Y. Sheena Mary, et al., Spectroscopic, Solvation Effects and MD Simulation of an Adamantane-Carbohydrazide Derivative, a Potential Antiviral Agent, Poly. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2039233

    9008 Yan Liang, Hui Rong, Ling Liu, et al., Gas-phase catalytic hydration of I2O5 in the polluted coastal regions: Reaction mechanisms and atmospheric implications, J. Environ. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1001074221004009

    9009 Yanhang Xiong, Tao Ge, Liang Xu, et al., A fundamental study on selective extraction of Li+ with dibenzo-14-crown-4 ether: Toward new technology development for lithium recovery from brines, J. Environ. Manage., 310, 114705 (2022) https://www.sciencedirect.com/science/article/pii/S030147972200278X

    9010 Zhaomin Yang, Narcisse T. Tsona, Christian George, Lin Du, Nitrogen-Containing Compounds Enhance Light Absorption of Aromatic-Derived Brown Carbon, Environ. Sci. Technol. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c08794

    9011 J. P. A. Souza, L. Benatto, G. Candiotto, et al., Binding Energy of Triplet Excitons in Nonfullerene Acceptors: The Effects of Fluorination and Chlorination, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c10607

    9012 Ranran Pei, Jingli Lou, Ganggang Li, et al., Modulating LUMO Extension of Spiro-junction TADF Emitters for Efficient OLEDs with Relieved Efficiency Roll-Off, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722007276

    9013 Leilei Zhang, Yue Xu, Boxuan Lou, et al., Effect of Additives on Preferential Crystallization for the Chiral Resolution of Citrulline: Experimental, Statistical, and Molecular Dynamics Simulation Studies, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01468

    9014 Dhrubajyoti Majumdar, A. Frontera, Rosa M. Gomila, et al., Synthesis, spectroscopic findings and crystal engineering of Pb(II)–Salen coordination polymers, and supramolecular architectures engineered by σ-hole/spodium/tetrel bonds: a combined experimental and theoretical investigation, RSC Adv., 12, 6352 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d1ra09346k

    9015 Siwei Song, Yi Wang, Fang Chen, et al., Machine learning-assisted high-throughput virtual screening for on-demand customization of advanced energetic materials, Engineering (2022) https://www.sciencedirect.com/science/article/pii/S209580992200073X

    9016 Yuanyuan Sun, Ying Li, Xiaoyan Li, Yanli Zeng, Mechanism and Impact of Mono/bis(iodoimidazolium) Halogen-Bond Donor Catalysts on Michael Addition of Indole with Trans-crotonophenone: DFT Investigations, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp00075j

    9017 Gang Li, Xinyu Gao, Guifang Qin, et al., Purification of biflavonoids from Selaginelladoe derleinii Hieron by special covalent organic polymers material, J. Chromatogr. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021967322001182

    9018 Bekmurod Khurramovich Alimnazarov, Jamshid Mengnorovich Ashurov, Alisher Gulumbaevich Eshimbetov, et al., ELECTRONIC STRUCTURE OF DIAQUABIS(P-CHLOROPHENOXYACETATO) COPPER(II) COMPLEX BY DFT METHOD, ISJ Theoretical & Applied Science, 10, 964 (2021) http://www.t-science.org/arxivDOI/2021/10-102/10-102-109.html

    9019 Q.H. Zhang, Z.N. Jiang, Y.Y. Li, et al., In-depth insight into the inhibition mechanism of the modified and combined amino acids corrosion inhibitors: “intramolecular synergism” vs. “intermolecular synergism”, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722009421

    9020 Jia Deng, Feng Wu, Shuxian Gao, et al., Self-activated Ni(OH)2 Cathode for Complete Electrochemical Reduction of Trichloroethylene to Ethane in Low-conductivity Groundwater, Appl. Catal. B (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926337322001989

    9021 Zhou Lan, Yangcheng Lu, How the substrate affects amination reaction kinetics of nitrochlorobenzene, React. Chem. Eng. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/re/d1re00534k/

    9022 Jair Gaviria, Silvia Quijano, Jairo Quijano, PABLO RUIZ, Computational Study of the Relative Stability of Some Glass-Ionomer Cement-Forming Molecules, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1350932/v1

    9023 Xiaoyao Wang, Benbing Shi, Hao Yang, et al., Assembling covalent organic framework membranes with superior ion exchange capacity, Nat. Commun., 13, 1020 (2022) https://www.nature.com/articles/s41467-022-28643-8

    9024 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Nivedita Acharjee, Quantum Mechanical Investigation into the Adsorption Pattern of Clomipramine and Methotrimeprazine HCl with Graphene and Fullerene, Poly. Aromat. Comp. (2022) https://www.tandfonline.com/doi/full/10.1080/10406638.2022.2041678

    9025 Wei-Xing Chen, Nikolay V. Tkachenko, Alvaro Mu?oz-Castro, et al., Ruthenium-mediated assembly and enhanced stability of heterometallic polystannides [Ru2Sn19]4? and [Ru2Sn20]6?, Nano Res. (2022) http://www.thenanoresearch.com/upload/justPDF/4178.pdf

    9026 Pedro Sim?o Sousa Mendon?a, Jeziel Rodrigues dos Santos, Osmair Vital de Oliveira, et al., Single-walled silicon nanotube as an exceptional candidate to eliminate SARS-CoV-2: a theoretical study, J. Biomol. Struct. Dyn. (2022) https://www.tandfonline.com/doi/full/10.1080/07391102.2022.2045220

    9027 Faiza Ahsan, Muhammad Yar, Adnan Gulzar, Khurshid Ayub, Therapeutic potential of C2N as targeted drug delivery system for fluorouracil and nitrosourea to treat cancer: a theoretical study, J. Nanostruct. Chem. (2022) https://link.springer.com/article/10.1007/s40097-022-00474-5

    9028 Lei Xing, Meng Li, Tieyue Qi, et al., Construction of Confined Bifunctional 2D Material for Efficient Sulfur Resource Recovery and Hg2+ Adsorption in Desulfurization, Environ. Sci. Technol. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.est.2c00377

    9029 Ying Liu, Yuxin Bao, Yanyan Zhou, et al., o-Nitroacetanilide Solubility in Several Aqueous Solutions and Its Mathematical Correlation, J. Chem. Eng. Data (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jced.1c00988

    9030 Danhong Wang, Xueli Wang, Yanrong Jiang, et al., Excited State Dynamics of Methylated Guanosine Derivatives Revealed by Femtosecond Time-resolved Spectroscopy, Photochem. Photobiol. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1111/php.13612

    9031 Wei Zhao, Zhihao Liu, Yanan Zhao, et al., Multivariate Linear Regression Models to Predict Monomer Poisoning Effect in Ethylene/Polar Monomer Copolymerization Catalyzed by Late Transition Metals, Inorganics, 10, 26 (2022) https://www.mdpi.com/2304-6740/10/2/26/htm

    9032 K. P. Manoj, N. Elangovan, S. Chandrasekar, Synthesis, XRD, hirshfeld surface analysis, ESP, HOMO-LUMO, quantum chemical modeling and anticancer activity of di(p-methyl benzyl)(dibromo)(1,10-phenanthroline) tin(IV) complex, Inorg. Chem. Commun., 139, 109324 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1387700322001320

    9033 Esra ?ahin Akdeniz, Cenk Sel?uki, Investigation of interactions of doxorubicin with purine nucleobases by molecular modeling, J. Mol. Model., 28, 69 (2022) https://link.springer.com/article/10.1007/s00894-022-05031-z

    9034 Zhimin Guo, Nan Li, Shixiang Zuo, et al., Construction of a novel metal–organic framework adenine-UiO-66 piezocatalyst for efficient diclofenac removal, Sep. Purif. Technol., 289, 120743 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622003033

    9035 Fang Chen, Tao Zhou, Lijie Li, et al., Morphology prediction of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) crystal in different solvent systems using modified attachment energy model, Chin. J. Chem. Eng. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1004954122000775

    9036 Komal Desai, Swapnil Dharaskar, Jalaja Pandya, et al., Trihexyl tetradecyl phosphonium bromide as an effective catalyst/extractant in ultrasound-assisted extractive/oxidative desulfurization, Environ. Sci. Pollut. Res. (2022) https://link.springer.com/article/10.1007/s11356-022-19310-y

    9037 Xiaonan Kan, Chenyu Wu, Liping Wen, Lei Jiang, Biomimetic Nanochannels: From Fabrication Principles to Theoretical Insights, Small Methods (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/smtd.202101255

    9038 Jie Ma, Yan Qiu, Junying Zhao, et al., Effect of Agricultural Organic Inputs on Nanoplastics Transport in Saturated Goethite-Coated Porous Media: Particle Size Selectivity and Role of Dissolved Organic Matter, Environ. Sci. Technol. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c07574

    9039 Yuntao Zhang, GAS-PHASE ACID-BASE PROPERTIES AND CONFORMATIONS OF OLIGOPEPTIDES THROUGH MASS SPECTROMETRY AND OLIGOPEPTIDES THROUGH MASS SPECTROMETRY AND COMPUTATIONAL STUDIES COMPUTATIONAL STUDIES, Dissertation of University of the Pacific (2022) https://scholarlycommons.pacific.edu/cgi/viewcontent.cgi?article=4785&context=uop_etds

    9040 Wenhui Sun, Naichuan Yu, Jianxin Chen, et al., Heterogeneous Ti/PbO2-electro-Fenton degradation of aromatic methane dyes using industrial pyrite waste slag as catalyst, Environ. Sci. Pollut. Res. (2022) https://link.springer.com/article/10.1007/s11356-022-19372-y

    9041 9041 Abdolhakim Pangh, Mehdi D.Esrafili, Morteza Rafee Nejad, A DFT investigation of CO and NO adsorption on Cu5Sc and Cu6Sc+ metallic clusters, Comput. Theor. Chem., 1210, 113657 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000706

    9042 Linta Mary Jose, Susmita De, Electronic Structure and Bonding in N-hetero Cyclic Carbene Stabilized Naked Group 16 Atoms – In-plane Hyperconjugation and Bond Polarity, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000743

    9043 Jie Yang, Xun Wu, Quan-Song Li, Ze-Sheng Li, Boron-based non-fullerene small molecule acceptors via nitrogen substitution: a theoretical study, Mater. Adv. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/MA/D1MA01010G

    9044 Cheng-bin Fu, Jing-jie Qu, Xue-fang Yu, et al., Triple proton transfer after water rearrangement in (2,6-aza)Ind·(H2O)2, J. Mol. Liq., 353, 118847 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222003841

    9045 Jinxin Zou, Yao Chen, Wei Feng, Mechanism of DOPA Radical Generation and Transfer in Metal-Free Class Ie Ribonucleotide Reductase Based on Density Functional Theory, Comput. Struct. Biotechnol. J. (2022) https://www.sciencedirect.com/science/article/pii/S2001037022000678

    9046 Bishwajit Boruah, Bulumoni Kalita, Alloying Ratio Versus Cluster Size for Reversible Hydrogen Storage in Ni Doped Small Mg Clusters: Dispersion Corrected DFT Study, Arxiv (2022) https://arxiv.org/pdf/2202.12551.pdf

    9047 Ning Li, Zhiqian Sun, Yunhui Pang, et al., Microscopic mechanism for electrocoalescence of water droplets in water-in-oil emulsions containing surfactant: A molecular dynamics study, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622003161

    9048 Ramachandran Rajamanickam, Rani Mannangatty, Jayanthi Sampathkumar, et al., Synthesis, crystal structure, DFT and molecular docking studies of N-acetyl-2,4-[diaryl-3-azabicyclo[3.3.1]nonan-9-yl]-9-spiro-4′-acetyl-2′-(acetylamino)-4′,9-dihydro-[1′,3′,4′]-thiadiazoles: A potential SARS-nCoV-2 Mpro (COVID-19) inhibitor, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/pii/S0022286022004203

    9049 Steven M. Maley, Robert Steagall, Graham R. Lief, et al., Computational Evaluation and Design of Polyethylene Zirconocene Catalysts with Noncovalent Dispersion Interactions, Organometallics (2022) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.1c00670

    9050 Yong-Qi Ding, Zhi-Ying Chen, et al., Lithium-Assisted Dinitrogen Reduction Mediated by Nb2LiNO1–4– Cluster Anions: Electron Donors or Structural Units, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c10868

    9051 M. V. Bykov, Z. D. Abramov, M. V. Pakhomova, et al., STRUCTURE AND CATALYTIC PROPERTIES OF PALLADIUM(II) (ACETYLACETONATO- κ2O,O′)BIS(TRIS(DIETHYLAMINO)PHOSPHINE) TETRAFLUOROBORATE, J. Struct. Chem., 63, 125 (2022) https://link.springer.com/article/10.1134/S0022476622010139

    9052 Runlong Hao, Zhao Ma, Zefeng Zeng, et al., Removal and Recovery of Gaseous Elemental Mercury Using a Cl-Doped Protonated Polypyrrole@MWCNTs Composite Membrane, Environ. Sci. Technol. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c07594

    9053 Tingting Zhang, Shiying Yang, Baoxi Zhang, et al., Insights Into the Properties of Amygdalin Solvatomorphs: X-ray Structures, Intermolecular Interactions, and Transformations, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c07314

    9054 Hao Liu, Yan Fu, Ben Zhong Tang, Zujin Zhao, All-fluorescence white organic light-emitting diodes with record-beating power efficiencies over 130 lm W?1 and small roll-offs, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/6219cfac011b584e97b5498d (Multiwfn was not properly cited!)

    9055 Ankur Kumar Gupta, Krishnan Raghavachari, Three-Dimensional Convolutional Neural Networks Utilizing Molecular Topological Features for Accurate Atomization Energy Predictions, J. Chem. Theory Comput. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.1c00504

    9056 Victor I. Krinichnyi, Evgeniya I. Yudanova, Nikolay N. Denisov, Light-Induced EPR Study of Polymorphic Acene-Stipulated Transition in P3DDT:PC61BM Composite, J. Phys. Chem. C (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c10407

    9057 Luis Leyva-Parra, Diego Inostroza, Osvaldo Ya?ez, et al., Persistent Planar Tetracoordinate Carbon in Global Minima Structures of Silicon-Carbon Clusters, Atoms, 10, 27 (2022) https://www.mdpi.com/2218-2004/10/1/27/htm

    9058 Haifei Tang, Meiqing Wu, Dan Chen, Si Chen, Prediction of Active Reaction Sites of Arbidol Molecule Based on Density Functional Theory, Strait Pharmaceutical J., 33, 102 (2021) https://www.cnki.com.cn/Article/CJFDTotal-HAIX202112031.htm

    9059 Liangliang Wang, Toxicity Prediction of Organophosphates and Molecular Simulation of Their Interaction Mechanisms with AChE, Dissertation of Academy of Military Sciences (2021) https://cdmd.cnki.com.cn/Article/CDMD-90101-1021888454.htm

    9060 Huiting He, Min Zheng, Qiang Liu, et al., Hydroxyl-assisted selective epoxidation of perillyl alcohol with hydrogen peroxide by vanadium-substituted phosphotungstic acid hinged on imidazolyl activated carbon, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj00040g/

    9061 Muhammad Imran Khan, Javed Iqbal, Sahar Javaid Akram, et al., End-capped group modification on cyclopentadithiophene based non-fullerene small molecule acceptors for efficient organic solar cells; a DFT approach, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322000419

    9062 Debashis Bandyopadhyay, Soham Chatterjee, Ravi Trivedi, Kapil Dhaka, Insights into catalytic behavior of TiMgn (n=1–12) nanoclusters in hydrogen storage and dissociation process: A DFT investigation, Int. J. Hyd. Energy (2022) https://www.sciencedirect.com/science/article/abs/pii/S0360319922007030

    9063 Shuang Liu, Jiayuan Zhang, Chunmei Liu, et al., Three-coordinated mononuclear Cu(I) complexes with crystallization-enhanced thermally activated delayed fluorescence characteristics, Polyhedron, 218, 115761 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0277538722001139

    9064 Steve Scheiner, Search for an exothermic halogen bond between anions, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05628j

    9065 T. Pooventhiran, Renjith Thomas, Hydrogen bonds between valsartan and solvents (water and methanol): Evidences for solvation dynamics using local energy decomposition and abinitio molecular dynamics analysis, J. Mol. Liq., 354, 118856 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222003944

    9066 Peng-Bo Jin, Ke-Xin Yu, Qian-Cheng Luo, Tetraanionic arachno-Carboranyl Ligand Imparts Strong Axiality to Terbium(III) Single-Molecule Magnets, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/621d00ecdaa4fb36e37aae84

    9067 Zhengqing Zhang, Xiaohao Cao, Chenxu Geng, et al., Machine learning aided high-throughput prediction of ionic liquid@MOF composites for membrane-based CO2 capture, J. Membrane Sci., 650, 120399 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0376738822001454

    9068 Elias M. Neeman, Noureddin Osseiran, Thérèse R. Huet, The conformational landscape of myrtenol: the structure of the hydroxymethyl group and its robustness upon hydration, J. Chem. Phys. (2022) https://aip.scitation.org/doi/abs/10.1063/5.0084562

    9069 Km Akanksha Dubey, Marcelo F Ciappina, Resonance signatures in DCS and spin polarization for positron scattering with C60 and rare gas endohedrals, J. Phys. B (2022) https://iopscience.iop.org/article/10.1088/1361-6455/ac59c9/meta

    9070 Brady S. Zanella, S. Bart Jones, Hee-Seung Lee, Robert D. Hancock, Evidence for Participation of 4f and 5d Orbitals in Lanthanide Metal–Ligand Bonding and That Y(III) Has Less of This Complex-Stabilizing Ability. A Thermodynamic, Spectroscopic, and DFT Study of Their Complexation by the Nitrogen Donor Ligand TPEN, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c03443

    9071 Sichen Liu, Yi Huang, Chuanlu Deng, Temperature Characteristics of Er-Doped Fiber Magnetic Field Sensor Based on Magneto-Refractive Effect, Chinese Journal of Lasers, 49, 0910002-1 (2021) http://www.opticsjournal.net/M/Articles/OJ3f5e21afcf98eebf/FullText (Multiwfn was not properly cited!)

    9072 Shuning Qin, Haodong Fan, Li Jia, et al., Molecular Structure Analysis and Mercury Adsorption Mechanism of Iron-Based Modified Biochar, Energy Fuels (2022) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.1c03832

    9073 Ran Hong, Hui Xu, Qingyun Zhang, Applying Electron Spin Density Visualization to Teaching Free Radical Related Reaction in Environmental Chemistry Course, Univ. Chem. (2022) http://www.dxhx.pku.edu.cn/EN/abstract/abstract36805.shtml

    9074 Xi-Ming Luo, Chun-Hua Gong, Fangfang Pan, et al., Small symmetry-breaking triggering large chiroptical responses of Ag70 nanoclusters, Nat. Commun., 13, 1177 (2022) https://www.nature.com/articles/s41467-022-28893-6

    9075 P. Akhileshwari, K. Sharanya, M. A. Sridhar, Crystal Structure Characterization, Hirshfeld Surface Analysis, and Non-covalent Interactions of 2,5-Bis(4-chlorophenyl)-1,3,4-Oxadiazole, J. Chem. Crystallogr. (2022) https://link.springer.com/article/10.1007/s10870-022-00930-8

    9076 Victoria M. Bassey, Chioma G. Apebende, Precious S. Idante, et al., Vibrational Characterization and Molecular Electronic Investigations of 2-acetyl-5-methylfuran using FT-IR, FT-Raman, UV–VIS, NMR, and DFT Methods, J. Fluoresc. (2022) https://link.springer.com/article/10.1007/s10895-022-02903-8

    9077 Junyuan Liu, Yunhui Zhu, Taiju Tsuboi, et al., Toward a BT.2020 green emitter through a combined multiple resonance effect and multi-lock strategy, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1357408/v1

    9078 Lina Hao, Xuqin Liu, Diandian Zhai, et al., Thermodynamic properties, decomposition kinetics of 2-(5-amino-2H-tetrazol-1-yl)-4-amine-3,5-dinitropyridine, J. Mol. Model., 28, 79 (2022) https://link.springer.com/article/10.1007/s00894-022-05066-2

    9079 Xiaoshuo Liu, Yang Bai, Shengyi Chen, et al., A descriptor for the structural stability of organic–inorganic hybrid perovskites based on binding mechanism in electronic structure, J. Mol. Model., 28, 80 (2022) https://link.springer.com/article/10.1007/s00894-022-05046-6

    9080 Xupu Wu, Dasen Ren, Model of B9N9 Response under External Electric Field: Geometry, Electronic Properties, Reaction Activity, Molecules, 27, 1714 (2022) https://www.mdpi.com/1420-3049/27/5/1714/htm

    9081 Junlin Zhang, Research on extraction method of terahertz spectral information based on quantum chemistry, Msc dissertation of Inner Mongolia University of Science & Technology (2022) https://cdmd.cnki.com.cn/Article/CDMD-11973-1021714531.htm

    9082 J. Geethapriya, A. Shanthidevi, M. Arivazhagan, et al., Synthesis, structural, DFT, quantum chemical modeling and molecular docking studies of (E)-4-(((5-methylfuran-2-yl)methylene)amino) benzenesulfonamide from 5-methyl-2-furaldehyde and sulfanilamide, J. Indian Chem. Soc., 99, 100418 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0019452222000802

    9083 Qingzhu Zeng, Xunyu Chen, Abdul Rahman, et al., Modifiable Double donor based on Bis(N-Ethyl-N-hydroxyethyl)aniline for Organic optical nonlinear Chromophores, Mater. Chem. Front. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/qm/d1qm01577j/ (Multiwfn was not properly cited!)

    9084 Ayesha Tajammal, Muhammad Ans, Rana Farhat Mehmood, et al., Engineering of A2-D-A1-D-A2 type BT-dIDT based non-fullerene acceptors for effective organic solar cells, Comput. Theor. Chem., 1211, 113666 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000792

    9085 Tianpeng You, Xuzhu Dong, Wenjun Zhou, et al., Research and Analysis of Insulating Gas in Unified Test Conditions, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c05760 (Multiwfn was not properly cited!)

    9086 Lian-Qing Zhao, Jin-Chang Guo, Hua-Jin Zhai, Ternary 14-electron XB2Be2 (X = Si, Ge, Sn, Pb) clusters: a planar tetracoordinate silicon (ptSi) system and its ptGe/Sn/Pb congeners, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05226h/

    9087 Kun Wei, Hitler Louis, Wilfred Emori, et al., Antispasmodic activity of carnosic acid extracted from Rosmarinus officinalis: Isolation, spectroscopic characterization, DFT studies, and in silico molecular docking investigations, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022004689

    9088 VS Anithaa, Rahul Suresh, Artem V.Kuklin, S Vijayakumar, Adsorption of Volatile Organic Compounds on Pristine and Defected Nanographene, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000779

    9089 Lusheng Liang, Qiu Xiong, Zilong Zhang, et al., Passivating Defects via 4-Cyanobenzenaminium Iodide Enables 22.44% Efficiency Perovskite Solar Cells, Electrochim. Acta (2022) https://www.sciencedirect.com/science/article/abs/pii/S0013468622003449

    9090 Jalaja B. Pandya, Satyam M. Shinde, Prafulla K. Jha, Theoretical study on the interaction of flutamide anticancer drug with cucurbit[n]uril (n = 5–8) as a drug delivery system, Int. J. Quantum Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26899

    9091 Reza Ghiasi, Zohreh Khanjari, Bita Mohtat, Computational Investigation of Chemisorption of Thiophosgene on Co@B8?, Russ. J. Phys. Chem. A, 96, 267 (2022) https://link.springer.com/article/10.1134/S0036024422020224

    9092 Wen-Zhen Li, Hao Chen, Meng-Na Shen, et al., Chaotropic Effect Stabilized Radical-Containing Supramolecular Organic Frameworks for Photothermal Therapy, Small (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202108055

    9093 A. J. Barclay, A. R. W. McKellar, A. Pietropolli Charmet, N. Moazzen-Ahmadi, Weakly-bound clusters of atmospheric molecules: infrared spectra and structural calculations of (CO2)n–(CO)m–(N2)p, (n,m,p) = (2,1,0), (2,0,1), (1,2,0), (1,0,2), (1,1,1), (1,3,0), (1,0,3), (1,2,1), (1,1,2), Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp00263a/

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    9095 Shanawer Niaz, O?uz Gülseren, Safdar Hussain, et al., Theoretical study of germanium nanoclusters: significance of surface passivation, Eur. Phys. J. Plus, 137, 316 (2022) https://link.springer.com/article/10.1140/epjp/s13360-022-02502-3

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    9097 Chunying Chen, Qijie Mo, Jia Fu, et al., PtCu@Ir-PCN-222: Synergistic Catalysis of Bimetallic PtCu Nanowires in Hydrosilane-Concentrated Interspaces of an Iridium(III)–Porphyrin-Based Metal–Organic Framework, ACS Catal., 12, 3604 (2022) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c05922

    9098 Amit Beer, Ran Damari, Yun Chen, Sharly Fleischer, Molecular Orientation-Induced Second Harmonic Generation: deciphering different contributions apart, Arxiv (2022) https://arxiv.org/ftp/arxiv/papers/2203/2203.03467.pdf

    9099 Cuimin Huang, Zhen Liu, Boping Liu, et al., Computational Insights into the Multisite Nature of the Phillips CrOx/SiO2 Catalyst for Ethylene Polymerization: The Perspective of Chromasiloxane Ring Size and F Modification, ACS Catal. 12, 3589 (2022) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c04998

    9100 Graziela N. Radael, Vinicius Martinelli, Rodrigo M. Pontes, The ethanol–metal interaction in bimetallic clusters of Pt and Rh, Theor. Chem. Acc, 141, 13 (2022) https://link.springer.com/article/10.1007/s00214-022-02877-7

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    9102 Luís Pinto da Silva, Joaquim C. G. Esteves da Silva, Rationalizing the Role of Electron/Charge Transfer in the Intramolecular Chemiexcitation of Dioxetanone-Based Chemi-/Bioluminescent Systems, J. Photochem. Photobiol. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1010603022001332

    9103 E. García-Hernández, A. Flores-López, M. A. García-Contreras, et al., Theoretical analysis of the uptake of CO, CO2, and NfO2 on pristine and BN-doped carbon nanocones, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422001981

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    9105 Feiyang Yin, Hua Fang, Unveiling the Effects of Atomic Electronegativity on the ESIPT Mechanism and Luminescence property of New Coumarin Benzothiazole Fluorophore: A TD-DFT Exploration, Spectrochim. Acta A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522002670

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    9107 Fang Yan, Tonghua Liu, Junlin Zhang, Formation Mechanism of Terahertz Absorption Peaks of Carbohydrate Isomers, Acta Optica Sinica, 42, 0530001 (2022) https://www.opticsjournal.net/Articles/OJ13d6bd5d1328c117/FullText

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    9112 Qi Xue, Fuqiang Bi, Yifen Luo, et al., Methyl nitrate energetic compounds based on bicyclic scaffolds of furazan–isofurazan (isoxazole): syntheses, crystal structures and detonation performances, RSC Adv., 12, 7712 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra00215a

    9113 Wen-Li Xie, Chuan-Lu Yang, Hydrogen Generation from Water Splitting by 3H2O + Pd13 → 3H2 + Pd13O3 Reaction, Particle (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/ppsc.202200010

    9114 Matheus Luiz Moreira do Amaral, Rebecca D.Nascimento, Larissa Franco Silva, et al., New trans-[Ru(NO)(NO2)(dppb)(o-bdqi)]+ complex as NO donor encapsulated Pluronic F-127 micelles, Polyhedron (2022) https://www.sciencedirect.com/science/article/abs/pii/S027753872200122X

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    9116 Qian Zhao, Yingjia Zhang, Henry J.Curran, Zuohua Huang, Theoretical correction on the existing understanding for hydroper-oxymethyl formate dissociation in DME low temperature oxidation, Combust. Flame, 241, 112065 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0010218022000840

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    9119 Yumeng Song, Xueting Wang, Huan Liu, et al., A high selective colorimetric fluorescent probe for detection of silver ions in vitro and in vivo and its application on test strips, Talanta (2022) https://www.sciencedirect.com/science/article/abs/pii/S003991402200162X (Multiwfn was not properly cited!)

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    9121 Nicholas Dimakis, Sanju Gupta, Razeen Wadud, Muhammad I. Bhatti, Computational data of molybdenum disulfide/graphene bilayer heterojunction under strain, Data in Brief (2022) https://www.sciencedirect.com/science/article/pii/S2352340922002657

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    9124 Amitabha Das, Shyama Charan Mandal, Biswarup Pathak, Mechanistic Exploration of CO2 Conversion to Dimethoxymethane (DMM) Using Transition Metal (Co, Ru) Catalysts: An Energy Span Model, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05144j/

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    9128 Anoop Kumar Kushwaha, Sushri Soumya Jena, Puru Jena, Saroj Kumar Nayak, Halogen-Free Electrolytes Based on Modified Boranes for Alkali-Ion Batteries, J. Phys. Chem. C (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.2c00300

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    9266 Zaid H. Al-Sawaff, Serap Senturk Dalgic, Zaheda A. Najim, et al., A Comparative Density Functional Theory Study of BMSF-BENZ Chemisorption on Zn12O12, Al12P12 Nanocages, Physics and Chemistry of Solid State, 23, 120 (2022) https://journals.pnu.edu.ua/index.php/pcss/article/view/5558

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    9269 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Vijayanand Kalamse, Ajay Chaudhari, Interaction of Fluorouracil drug with boron nitride nanotube, Al doped boron nitride nanotube and BC2N nanotube, Comput. Theor. Chem., 1212, 113699 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22001128

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    9277 Wei-Jie Liu, Eilhann Kwon, BuiXuan Thanh, et al., Hofmann-MOF derived Nanoball assembled by FeNi Alloy confined in Carbon Nanotubes as a Magnetic Catalyst for activating Peroxydisulfate to Degrade an Ionic Liquid, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622005020

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    9283 NUR ADLIN SOFIYA MOHAMMAD FUAD, LEE SIN ANG, NORLIN SHUHAIME, MOHD NAZARI ABU BAKAR, SIMULATION OF UREA? HYDROXYAPATITE BY USING DENSITY FUNCTIONAL THEORY (DFT), Journal of Sustainability Science and Management, 17, 201 (2022) https://jssm.umt.edu.my/wp-content/uploads/sites/51/2022/03/15-JSSM-Volume-17-Number-3-March-2022.pdf

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    9296 Yanhua Dong, Wanting Sun, Caihong Huang, et al., Influence of particle size on the magneto-refractive effect in PbS quantum dots-doped liquid core fiber, Opt. Mater. Express, 12, 1838 (2022) https://opg.optica.org/ome/fulltext.cfm?uri=ome-12-5-1838&id=471185

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    9302 Qingfu Ye, Jun Zhu, Structure, Bonding and Adaptive Aromaticity in Rhenium-oxo Complexes: A DFT Study, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj00911k/

    9303 Ramin Ansari, Computational Molecular Design for Developing Metal-Free Organic Emissive Materials, Dissertation of University of Michigan (2022) https://www.proquest.com/openview/4d785851296140e079bdd21169e3ed69/1%3Fpq-origsite%3Dgscholar%26cbl%3D18750%26diss%3Dy

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    9308 Meijun Chen, Zhong Li, Xusheng Shao, Peter Maienfisch, Scaffold-Hopping Approach To Identify New Chemotypes of Dimpropyridaz, J. Agric. Food Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.2c00636

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    9311 Kang Wang, Sheng-Jie Lu, Chuan-Biao Zhang, B6C8 and its anion: a planar dodecagon reinforced by the central strong B?B single bond and aromaticity, Theor. Chem. Acc., 141, 27 (2022) https://link.springer.com/article/10.1007/s00214-022-02885-7

    9312 Di Wang, Qiao Zhou, Qiang Wei, Peng Song, The effects of π-conjugation-substitution on ESIPT process for Oxazoline-substituted hydroxyfluorenes, Chin. Phys. B (2022) https://iopscience.iop.org/article/10.1088/1674-1056/ac65f4/meta (Multiwfn was not properly cited!)

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    9314 Gülbin Kurtay, Nilgün ?en, Improved Stability of Picric Acid:1-Aminopyrene’ Charge-Transfer Complex: Synthesis, Characterization, Energetic Performance and Molecular Docking Study with B-DNA, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022007189

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    9357 A. Jeelani, S.Muthu, P. Ramesh, Ahmad Irfan, Experimental spectroscopic, molecular structure, electronic solvation, biological prediction and topological analysis of 2, 4, 6-tri (propan-2-yl) benzenesulfonyl chloride: An antidepressant agent, J. Mol. Liq., 358, 119166 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222007048

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    9412 Li-Qi Qiu, Zhi-Wen Yang, Xiangyang Yao, et al., Highly Robust Rhenium(I) Bipyridyl Complexes Containing Dipyrromethene-BF2 Chromophores for Visible Light-Driven CO2 Reduction, ChemSusChem (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cssc.202200337

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    9417 Valbon? Mehmeti, Makfire Sadiku, A Comprehensive DFT Investigation of the Adsorption of Polycyclic Aromatic Hydrocarbons onto Graphene, Computation, 10, 68 (2022) https://www.mdpi.com/2079-3197/10/5/68/htm

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    9461 Sasha Gazzari, Paulina Dreyse, Diego Cortés-Arriagada, Iván A.González, Photophysical characteristics of Phenylimidazo(4,5-f)1,10-phenanthroline Rhenium(I) complexes - A theoretical approach to their potential applications in lighting devices, Mater. Sci. Semicond. Proc., 147, 106733 (2022) https://www.sciencedirect.com/science/article/abs/pii/S136980012200275X

    9462 Zirun Wang, Xuefeng Jiao, Yuehua Zhao, Xiumei Pan, Computational Redox Chemistry of Functionalized Polycaprolactone as Electrolytes for Lithium Batteries, J. Electroanal. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1572665722003691

    9463 Xiaojie Hu, Michael Gatheru Waigi, Bing Yang, Yanzheng Gao, Impact of Plastic Particles on the Horizontal Transfer of Antibiotic Resistance Genes to Bacterium: Dependent on Particle Sizes and Antibiotic Resistance Gene Vector Replication Capacities, Environ. Sci. Technol. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.est.2c00745 (Multiwfn was not properly cited!)

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    9504 Maryam Munir, Faiza Ahsan, Muhammad Yar, Khurshid Ayub, Theoretical investigation of double-cubed polycationic cluster (Sb7Se8Cl2)3+ for the storage of helium and neon, Mater. Sci. Semicond. Proc., 148, 106756 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1369800122002967

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    9697 S. Abdel Aal, D. Awadh, The effect of anchoring group on the performances of metal-free phthalocyanine and metallophthalocyanine dye/titanium dioxide interface for dye-sensitized solar cells, Surf. Interf. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468023022003571

    9698 Andrey A. Buglak, Alexei I. Kononov, Silver cluster interactions with Pterin: Complex structure, binding energies and spectroscopy, Spectrochim. Acta A, 279, 121467 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522006163

    9699 Yang Zhou, Qiang Zeng, Hongyan He, et al., Role of methoxy and Cα-based substituents in electrochemical oxidation mechanisms and bond cleavage selectivity of β-O-4 lignin model compounds, Green Energy Environ. (2022) https://www.sciencedirect.com/science/article/pii/S2468025722000929

    9700 Helen O. Leung, Mark D. Marshall, Taha Z. Ahmad, et al., The Microwave Spectra and Molecular Structures of the Chiral and Achiral Rotamers of 2,3,3-Trifluoropropene and their Gas-Phase Heterodimers with the Argon Atom, J. Mol. Spectrosc. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022285222000753

    9701 Rehana Bano, Sabir Hussain, Muhammad Arshad, et al., Lanthanum doped corannulenes with enhanced static and dynamic nonlinear optical properties: A first principle study, Phys. B (2022) https://www.sciencedirect.com/science/article/abs/pii/S0921452622003969

    9702 Ioan-Andrei Dascalu, Dragos-Lucian Isac, Sergiu Shova, et al., Structural characterization and computational investigations of three fluorine-containing ligands with a terphenyl core, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022011309

    9703 Alaka Nanda Pradhan, Bikram Keshari Rout, Jean-Fran?ois Halet, Sundargopal Ghosh, Metal-rich clusters: synthesis, structure and bonding of metallaboranes featuring μ5-boride and triply bridging borylene units, Inorg. Chim. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0020169322002572

    9704 Shehla Gul, Khadijah Mohammedsaleh Katubi, Ijaz Ahmed Bhatti, Tuning the photovoltaic parameters of spiro[fluorenexanthene]-diol (SFX-OH)-based crosslinked donor materials for efficient organic solar cells, Comput. Theor. Chem., 1214 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22001918

    9705 Aysha Fatima, Meenakshi Singh, Khamael M. Abualnaja, et al., Experimental Spectroscopic, Structural (Monomer and Dimer), Molecular Docking, Molecular Dynamics Simulation and Hirshfeld Surface Analysis of 2-Amino-6-Methylpyridine, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2080726

    9706 Jie Fu, Lei Zhang, Wen-Li Yuan, Shuang-Long Wang, et al., Ultrasound-Responsive Ionic Liquid for Selective Phase Transition Extraction of Zr(IV) Ions, ACS Sustainable Chem. Eng. (2022) https://pubs.acs.org/doi/full/10.1021/acssuschemeng.2c00981 (Multiwfn was not properly cited!)

    9707 Anastasiya Yu. Makhaneva, Elena Yu. Zakharova, et al., Metal-Rich Phosphides Obtained from the Lead Flux: Synthesis, Crystal, and Electronic Structure of Sr5Pt12P9 and BaPt3P2, Inorg. Chem. (2022) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.2c00747

    9708 Xia Wu, Davin Tan, Qinglong Qiao, et al., Molecular origins of the multi-donor strategy in inducing bathochromic shifts and enlarging Stokes shifts of fluorescent proteins, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp00759b/

    9709 Renfa Zhang, Wenxin Xia, Xiaosong Xu, et al., Theoretical study on BTF-based cocrystals: effect of external electric field, J. Mol. Model., 28, 185 (2022) https://link.springer.com/article/10.1007/s00894-022-05178-9 (Multiwfn was not properly cited!)

    9710 Yuting Wang, Mingqi Liu, Jiayi Li, et al., Exploring competitive inhibition of a family 10 xylanase derived from Hu sheep rumen microbiota by Oryza sativa xylanase inhibitor protein: In vitro and in silico perspectives, Enzyme Microb. Tech., 160, 110082 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0141022922001016

    9711 Sheng-Yi Yang, Zi-Qi Feng, Zhiyuan Fu, et al., Highly Efficient Sky-Blue π-Stacked Thermally Activated Delayed Fluorescence Emitter with Multi-Stimulus Response Properties, Angew. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202206861 (Multiwfn was not properly cited!)

    9712 Shuai Sun, Lei Wang, Han Xu, Characteristics of graphite oxide membranes with different thickness by low temperature thermal reduction for aqueous EDLC electrodes and hot activation phenomenon, Mater. Res. Bull., 154, 111927 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0025540822001994

    9713 A. Saravanapriya, G. Praveena1, Impact of electronegativity on the dihydrogen bond formation in MH...NH complexes, Adv. Appl. Res., 13, 13 (2021) https://indianjournals.com/ijor.aspx?target=ijor:aar1&volume=13&issue=1&article=003

    9714 Yanshi Zheng, Junguo He, Shan Qiu, et al., Boosting hydrogen peroxide accumulation by a novel air-breathing gas diffusion electrode in electro-Fenton system, Appl. Catal. B, 316, 121617 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926337322005586

    9715 Sawssan Jaballi, Abderrazek Oueslati, Houcine Ghalla, et al., Investigation of optical, TD-DFT calculation and electrical conductivity in semiconducting [(CH3)NH3]2ZnBr4, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022011516

    9716 Halina Szatylowicz, Pawe? A. Wieczorkiewicz, Tadeusz M. Krygowski, Aromaticity Concepts Derived from Experiments, Sci, 4, 25, (2022) https://www.mdpi.com/2413-4155/4/2/24

    9717 Wenjun Xu, Dingfang Hu, Zhaolong Wang, et al., Insight into the Clustering-Triggered Emission and Aggregation-Induced Emission Exhibited by an Adamantane-Based Molecular System, J. Phys. Chem. Lett., 13, 5358 (2022) https://pubs.acs.org/doi/full/10.1021/acs.jpclett.2c01228

    9718 Aidan Ingham, Luke Wharton, Tarek El Sayed, et al., H2ampa─Versatile Chelator for [203Pb]Pb2+, [213Bi]Bi3+, and [225Ac]Ac3+, Inorg. Chem. (2022) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.2c00636 (Multiwfn was not properly cited!)

    9719 Shouchun Ma, Dong Yang, Yina Guan, et al., Maximally exploiting active sites on Yolk@shell nanoreactor: Nearly 100% PMS activation efficiency and outstanding performance over full pH range in Fenton-like reaction, Appl. Catal. B, 316, 121594 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926337322005355

    9720 Yan-Zhen Zheng, Xin-Yu Tian, Yu-Cang Zhang, nStructure and hydrogen-bond properties of N-alkyl-N-methyl-pyrrolidinium bis(trifluoromethylsulfonyl)imide and ethanol: A combination of FTIR and theoretical studies, J. Mol. Struct., 1265, 133488 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022011449

    9721 Zhe Liu, Yunyun Ding, Xian Li, et al., Revealing the nature of interaction between C1 chemical molecules and flat nano-carbon graphene/graphyne: Direct picture and quantitative description based on first-principles, Surf. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0039602822001182

    9722 Cristian Guerra, Leandro Ayarde, Mario Duque, Eduardo Chamorro, Photochemically induced 1,3-butadiene ring-closure from the topological analysis of the electron localization function viewpoint, ChemPhysChem (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200217

    9723 Amlan J. Kalita, Kangkan Sarmah, Ritam R. Borah, Missing Recipe in the Na-B Bond in NaBH3– Cluster, ChemistrySelect (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202201536

    9724 Jinhai Wu, Yu Qiu, Mingzhu Liu, et al., Efficient adsorption of aflatoxin B1 from water with a reusable magnetic covalent organic framework, J. Chem. Technol. Biotechnol. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/jctb.7157 (Multiwfn was not properly cited!)

    9725 Dwarika Prasad, Rahul Singh, Zaki Safi, et al., De-scaling, experimental, DFT, and MD-simulation studies of unwanted growing plant as natural corrosion inhibitor for SS-410 in acid medium, Coll. Surf. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775722010883

    9726 Ye Wang, Chunyu Xin, Lixia Zhu, Chaofan Sun, Influence of intermolecular hydrogen bond interaction on fluorescence mechanism for ESIPT characteristic o-Hydroxybenzaldehyde, Chem. Phys. (2022) https://www.sciencedirect.com/science/article/abs/pii/S030101042200177X

    9727 Jing Deng, Anhong Cai, Xiao Ling, et al., Comparison of UV and UV-LED activated for the degradation of O-desmethylvenlafaxine, J. Environ. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1001074222003035

    9728 Fangjian Shang, Runze Liu, Meiheng Lv, et al., Unraveling the Key Role of the Benzyl Group in the Synthesis of CL-20 Precursor HBIW, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.2c02161

    9729 Yangyu Zhou, Hao Liu, Xiaoyang Jin, et al., Significant π Bonding in Coinage Metal Complexes OCTMCCO- from Infrared Photodissociation Spectroscopy and Theoretical Calculations, J. Chem. Phys. (2022) https://aip.scitation.org/doi/abs/10.1063/5.0099789

    9730 Xiaomin Qiu, Mengjin Zhou, Zhaoyou Zhu, et al., Comparative study on organic solvents and green solvents in separation of aromatic hydrocarbons/low-carbon alcohols azeotrope by structure–activity relationship, Sep. Purif. Technol., 297, 121498 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622010541

    9731 Zhaoxian Tang, Yanjing Gao, Shengling Jiang, et al., Cinnamoylformate derivatives photoinitiators with excellent photobleaching ability and cytocompatibility for visible LED photopolymerization, Prog. Org. Coat., 170, 106969 (2022) https://www.sciencedirect.com/science/article/pii/S0300944022002661

    9732 Jamelah S.Al-Otaibi, Y.Sheena Mary, Y.Shyma Mary, et al., Insights into solvation effects, spectroscopic, Hirshfeld Surface Analysis, reactivity analysis and anti-Covid-19 ability of doxylamine succinate: Experimental, DFT, MD and docking simulations, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/pii/S0167732222011473

    9733 Lohith T. N, Hema M. K, Karthik C S, et al., N-[2-(5-bromo-2-chloro-pyrimidin-4-yl)thio)-4-methoxy-phenyl]-4-chlorobenzenesulfonamide: The existence of H-bond and halogen bond interactions assisted supramolecular architecture – A quantum chemical investigation, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022011322

    9734 Ashok Singh Bahota, Keshav Kumar Singh, Rajesh Kumar, Poonam Tandon, Ab-Initio Simulation of the Interaction of Gold Nanoclusters with Glycine, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022011036 (Multiwfn was not properly cited!)

    9735 P.V. Navaneethgowda, Yadav D. Bodke, B Manjunatha, K.M. Mussuvir Pasha, Benzothiazole-Isatin Hybrids: Synthesis, Characterization, Computational and Cytotoxic Activity Studies, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022011735

    9736 Yan-Zhen Zheng, Yu-Miao Lu, Xin-Yu Tian, et al., Combination of FTIR and DFT to study the regulation law of [EMIM][OAc] on the microstructure of the acetone–methanol azeotrope system, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222011394

    9737 Heng Zhang, Jiyong Zheng, Cunguo Lin, Shiling Yuan, Molecular dynamics study on adsorption and desorption of lysozyme above polymer antifouling membranes, Coll. Surf. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775722012213

    9738 Jianxing Xia, Yi Zhang, Chuanxiao Xiao, et al., Tailoring electric dipole of hole-transporting material p-dopants for perovskite solar cells, Joule (2022) https://www.sciencedirect.com/science/article/abs/pii/S2542435122002392

    9739 Nikita A. Shekhovtsov, Mark B. Bushuev, Enol or keto? Interplay between solvents and substituents as a factor controlling ESIPT, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222011497

    9740 Na-Na Jiang, Grace Gar-Lee Yue, Peng Li, et al., Discovery of dearomatized isoprenylated acylphloroglucinols with colon tumor suppressive activities in mice via inhibiting NFκB-FAT1-PDCD4 signaling activation, Eur. J. Med. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0223523422004342

    9741 Grishma Pindolia, Jalaja Pandya, Satyam Shinde, Prafulla K Jha, Fluorinated copper phthalocyanine as an electron transport material in perovskite solar cell, Int. J. Energy Res. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/er.8211

    9742 Rodolfo Izquierdo, Gustavo Chacón, Néstor Cubillán, Hubert Stassen, Do certain imidazolium-based ionic liquid ion pairs/mordenite capture H2S by conformational traps? An ONIOM-DFT study, Micropor. Mesopor. Mat. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1387181122003717

    9743 Rodrigo Báez-Grez, Ricardo Pino-Rios, Evaluation of Slight Changes in Aromaticity through Electronic and Density Functional Reactivity Theory-Based Descriptors, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.2c02291

    9744 Chengkai Zhang, Zhi Wang, Wei-Dan Si, et al., Solvent-Induced Isomeric Cu13 Nanoclusters: Chlorine to Copper Charge Transfer Boosting Molecular Oxygen Activation in Sulfide Selective Oxidation, ACS Nano (2022) https://pubs.acs.org/doi/full/10.1021/acsnano.2c02885

    9745 Xiaoning Zhan, YuCheng Jin, Dongdong Qi, et al., General Designing Strategy of Anti-aromatic Porphyrinoids, Chem. Eur. J. (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202201125

    9746 Witthawat Phanchai, Unnop Srikulwong, Adulvit Chuaephon, et al., Simulation Studies on Signature Interactions between Cancer DNA and Cysteamine-Decorated AuNPs for Universal Cancer Screening, ACS Appl. Nano Mater. (2022) https://pubs.acs.org/doi/full/10.1021/acsanm.2c01337

    9747 Famin Yu, Yu Zhu, Yang Gao, et al., Direct assembly between closed-shell coinage metal superatoms, Nano Res. (2022) https://link.springer.com/article/10.1007/s12274-022-4478-0

    9748 C. Bhaskar, N. Elangovan, S. Sowrirajan, et al., Synthesis, XRD, Hirshfeld surface analysis, DFT studies, cytotoxicity and anticancer activity of di(m-chlorobenzyl) (dichloro) (4, 7-diphenyl-1,10-phenanthroline) tin (IV) complex, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S002228602201198X

    9749 Yao-Dong Song, Qian-Ting Wang, Wei-wei Gao, et al., Effects of solvents on the excited state intramolecular proton transfer in 3-HTC, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4402

    9750 Ya Gao, Meng Xu, Changjian Lv, et al., A TD-DFT Study on Photoswitchable Chloride Salts Receptor Based on Acylhydrazone and Crown Ether Embedded Macrocyclic Molecule, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22001980

    9751 Hossein Sabet-Sarvestani, Shadi Bolourian, Hossein Eshghi, et al., Nitronium salts as mild and inexpensive oxidizing reagents toward designing efficient strategies in organic syntheses; A mechanistic investigation based on the DFT insights, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322001322

    9752 Guangzhi Guo, Juning Zhang, Xi Chen, et al., Molecular-dynamics study on the thermodynamic properties of nano-SiO2 particle-doped silicone rubber composites, Comput. Mater. Sci., 212, 111571 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927025622003184

    9753 K.V.S. Mani, Chandrika V. Prathyusha, d-glucose and its analogue, d-glucosamine, as potential hydrogen storage materials: A quantum mechanical study, Int. J. Hyd. Energy (2022) https://www.sciencedirect.com/science/article/abs/pii/S0360319922023217

    9754 Gabriela Molina-Aguirre, Keith H Pannell, Balazs Pinter, Resonance and Electrostatics Making the Difference in Boron- and Aluminum-Halide Structures and Exchange Reactivity, J. Chem. Phys. (2022) https://aip.scitation.org/doi/abs/10.1063/5.0094286

    9755 Ye-Tao Chen, Xinyi Wen, Jiaxing He, et al., Boosting Near-Infrared Photothermal Conversion by Intermolecular Interactions in Isomeric Cocrystals, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.2c03940

    9756 Wei Zhou, Guanbin Wen, Kaiyan Li, et al., Room temperature phosphorescence of heavy-atom-free indole carboxylic acid/polyacrylamide: Low cost, long lifetime and good luminescent efficiency, Dyes Pigments, 205, 110481 (2022) https://www.sciencedirect.com/science/article/abs/pii/S014372082200403X (Multiwfn was not properly cited!)

    9757 Chong Wang, Tianai Zhang, Jinlin Luo, et al., Synergistic enhancement of piezocatalysis and electrochemical oxidation for the degradation of ciprofloxacin by PbO2 intercalation material, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S138358662201084X

    9758 Maxime Ferrer, Ibon Alkorta, Jose Elguero, Josep M. Oliva-Enrich, The use of 5,10-disubstituted dibenzoazaborines and dibenzophosphaborines as cyclic supports of Frustrated Lewis Pairs for the capture of CO2., ChemPhysChem (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200204 (Multiwfn was not properly cited!)

    9759 Ashley M. Hastings, Debmalya Ray, Sylvia L. Hanna, et al., Leveraging Nitrogen Linkages in the Formation of a Porous Thorium–Organic Nanotube Suitable for Iodine Capture, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c00427

    9760 mlan J. Kalita, Kangkan Sarmah, Farnaz Yashmin, et al., σ-Aromaticity in planar pentacoordinate aluminium and gallium clusters, Sci. Rep., 12, 10041 (2022) https://www.nature.com/articles/s41598-022-14430-4

    9761 Ying Shi, Saier Wang, Man Xu, et al., Removal of neonicotinoid pesticides by adsorption on modified Tenebrio molitor frass biochar: Kinetics and mechanism, Sep. Purif. Technol., 297, 121506 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622010620 (Multiwfn was not properly cited!)

    9762 Parimala devi Duraisamy, Praveena Gopalan, Abiram Angamuthu Investigation of N–H???H–M Dihydrogen Bonded Interactions in Adenine, Cytosine, Guanine, and Thymine with H–M (M = Li and Na) Complexes: A DFT Study, Russ. J. Phys. Chem. A, 96, 1258 (2022) https://link.springer.com/article/10.1134/S0036024422060176

    9763 Yu-Jin Li, Yu-Jie Hao, Ke Jiang, et al., Theoretical study of Ga-doped magnesium mineral based on the atomic cluster level: gas-phase GaMgn- (n=2-12) DFT investigation, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1724302/v1

    9764 Pablo Labra-Vázquez, María E. Ochoa, Luis A. Alfonso-Herrera, et al., A Steroidal Molecular Rotor with Fast Solid-State Dynamics Obtained by Crystal Engineering: Role of the Polarity of the Stator, Eur. J. Org. Chem. (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejoc.202200351

    9765 Hong-Lin Liu, Cai Cheng, Ling-Zi Zuo, et al., Strain-boosted hyperoxic graphene oxide efficiently loading and improving performances of microcystinase, iScience (2022) https://www.sciencedirect.com/science/article/pii/S2589004222008835

    9766 Xianwei Zhang, Tianzhao Wang, Shisheng Cui, et al., Design of Photosensitive Cobalt Complex Intermediates and Their Application in the Green Syntheses of Molecules Containing the Quinazolin-4(3H)-imine Scaffold, J. Org. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02987

    9767 Dule Hao, Zheng Zhang, Yu Cheng, et al., Rational design of ibuprofen-based redox-responsive anti-cancer polymeric drug delivery systems, J. Mater. Sci. (2022) https://link.springer.com/article/10.1007/s10853-022-07347-w

    9768 J. Asghar, S. Sakki, L. Arul, NON-COVALENT INTERACTION STUDIES OF2-CHLOROPHENOL WITH MMA IN BENZENE AT303K USING ULTRASONIC DATA, DFT METHOD, Int. J. Sci. Human. (2022) http://islamiahcollege.edu.in/download/downloads/1606221019537976.pdf#page=123

    9769 Wanying Ji, Zhiwei Gao, Yizhao Geng, et al., Gating effects of membrane potential on TMEM16A analyzed using molecular dynamics simulations combined with external electric field, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1729159/v1 (Multiwfn was not properly cited!)

    9770 Shihao Zhang, Wenchao Yang, Dingding Jia, et al., Investigation on the Solvent Effect in Vanillin Habit Evolution, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01445

    9771 Xinyi Yang, Zhenzhen Cai, Dezhong Li, et al., D-π-A Dual-Mode Probe Design for the Detection of nM-Level Typical Oxidants, Anal. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.2c01894

    9772 Rui Li, Jenaidullah Batur, He Bian, et al., Green and Facile Fabrication of Metal Oxide/Red Phosphorus Composite Catalysts for CO2 Photoreduction, ACS Sustainable Chem. Eng. (2022) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.2c02723

    9773 Yujian Liu, Zetong Ma, Zhaohui Wang, Wei Jiang, Boosting Circularly Polarized Luminescence Performance by a Double π-Helix and Heteroannulation, J. Am. Chem. Soc. (2022) https://pubs.acs.org/doi/abs/10.1021/jacs.2c04012

    9774 Xuejie Li, Xiangquan Zeng, Yu Xi, et al., Effects of non-covalent interactions between pectin and volatile compounds on the flavor release of tomato paste, Food Hydrocolloids (2022) https://www.sciencedirect.com/science/article/abs/pii/S0268005X22004064

    9775 Xi-Ya Zhang, Xiang-Yang Lin, Ben-Yue Guo, et al., Efficient synthesis of the promising energetic material precursor 4-azido-3,5-dinitro-1H-pyrazole with high detonation performance, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022011826

    9776 Xiao-Qiang Yao, Cheng-Ying Ma, La-Hong Gong, et al., A dinuclear cuprous chloride coordination polymer with grinding triggered luminescence enhancement and temperature dependent luminescent properties, J. Solid State Chem., 313, 123331 (2022) https://www.sciencedirect.com/science/article/abs/pii/S002245962200456X

    9777 Emaan Nadeem, Wisha Akram, Rao Aqil Shehzad, et al., Alkaline Earth Metals Doped C2N With Enhanced Non-Linear Optical Properties, Optik (2022) https://www.sciencedirect.com/science/article/abs/pii/S0030402622008269

    9778 Cunliang Zhang, Yanmei Liu, Fuqiang Song, Jian Wang, Inter-/intra-molecular interactions, preferential solvation, and dissolution and transfer property for tirofiban in aqueous co-solvent mixtures, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S016773222201203X

    9779 Mengting Li, Dongqiang Lin, Shanjing Yao, Qilei Zhang, Study on antibody adsorption and elution performance of carboxyl and hydrophobic groups on mixed-mode ligands, J. Sep. Sci. (2022) https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/jssc.202200342

    9780 Guoxun Zhu, Zhenping Chen, Huacan Song, et al., A theoretical study on the on–off phosphorescence of novel Pt(ii)/Pt(iv)–bisphenylpyridinylmethane complexes, RSC Adv. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/ra/d2ra03060h

    9781 Tao Li, Wei Fan, Jin Sun, et al., The role of weak C?H·O hydrogen bond in alcohol-water mixtures, J. Raman Spectrosc. (2022) https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/jrs.6413

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    9783 Mridula Guin, Jyoti Bala Singh, Anjali Sharma, S.Begam Elavarasi, Density functional theory investigation of triazole substituted nitro borazine derivatives as high energy density material, Mater. Today Proceed. (2022) https://www.sciencedirect.com/science/article/pii/S2214785322041992

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    9805 Xiao-Yang Xu, Ren-Zhong Li, Liang Lu, Yu Cheng, Interaction of Uracil with LiF and Water Studied by Density Functional Theory Study on Anionic Complexes, J. Clust. Sci. (2022) https://link.springer.com/article/10.1007/s10876-022-02296-5

    9806 Xuping Yang, Ding Jiang, Xiaoxue Cheng, et al., Adsorption properties of seaweed-based biochar with the greenhouse gases (CO2, CH4, N2O) through density functional theory (DFT), Biomass and Bioenergy, 163, 106519 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0961953422001817

    9807 Juan Wang, Shuguang Li, Kang Li, et al., Quantitative surface and Hirshfeld surface analysis of nicorandil molecule and further insight into its solubility in several aqueous protic and aprotic cosolvent solutions, J. Mol. Liq., 362, 119697 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222012351

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    9809 Charles Bernard Nwamba Tessa, Aymard Didier Tamafo Fouegue, Jean Hubert Nono, et al., DFT investigation on the effect of the permutation of some electron donating and accepting groups in the charge transfer process within 2-((E)-[2-hydroxyphenyl)imino] methyl)phenol, Theor. Chem. Acc., 141, 31 (2022) https://link.springer.com/article/10.1007/s00214-022-02895-5

    9810 Wisha Akram, Emaan Nadeem, Khurshid Ayub, et al., Enhanced Non-Linear Optical Response of Alkali Metal-Doped Nitrogenated Holey Graphene (C2N), J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022012364

    9811 Sneha Bince, Shreyas S.Dindorkar, Anshul Yadav, Computational analysis of substituent effect on indole derivatives as potential antibacterial agents, Chem. Phys. Impact, 5, 100088 (2022) https://www.sciencedirect.com/science/article/pii/S2667022422000275

    9812 Mohmmad Faizan, Ravinder Pawar, Boron based intramolecular heterocyclic frustrated Lewis pairs as organocatalysts for CO2 adsorption and activation, J. Comput. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26949

    9813 Lili Zhao, Sudip Pan, Gernot Frenking, The Nature of the Polar Covalent Bond, J. Chem. Phys. (2022) https://aip.scitation.org/doi/abs/10.1063/5.0097304

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    9817 Pengrui Zhang, Zixuan Xue, Ciming Wang, et al., Mechanisms of ionic liquids on the enhancement of interfacial transport of lithium ions in crown ether system, J. Clean. Prod. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0959652622023782

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    9820 Lianggen Zhong, Jiguang Li, Baiyi Zu, et al., Highly Retentive, Anti-Interference, and Covert Individual Marking Taggant with Exceptional Skin Penetration, Adv. Sci. (2022) https://onlinelibrary.wiley.com/doi/10.1002/advs.202201497

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    9824 Suduweli Kondage Ashen Anuradha, Computational Study of Quorum Quenching of N-Acyl Homoserine Lactones by Ion Pairing to Cations, Msc. dissertation of?University of South Dakota (2022) https://red.library.usd.edu/diss-thesis/48/

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    9831 Haichang Zhang, Rui Zhang, Fei Ding, et al., Hydrogen bonding regulation enables indanthrone as a stable and high-rate cathode for lithium-ion batteries, Energy Storage Mater., 51, 172 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2405829722003579

    9832 Yajie Zhang, Changjiao Shang, Yunjian Cao, et al., Insights into the photophysical properties of 2-(2′-hydroxyphenyl) benzazoles derivatives: Application of ESIPT mechanism on UV absorbers, Spectrochim. Acta A, 280, 121559 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522007089

    9833 Yajuan Qu, Yangyang Xin, Ke Xue, et al., Removal intensification of basic and non-basic nitrides from liquid fuels by the optimization design of quaternary ammonium salt green solvents, Fuel, 326, 125093 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122019354

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    9846 Jie Lv, Xiaoyun Wu, Rou Wang, et al., Schiff base-type Cu(I) complexes containing naphthylpyridyl-methanimine ligands featuring higher light-absorption capability: Synthesis, structures, and photophysical properties, Polyhedron, 224, 116002 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0277538722003540

    9847 Zhaolong Wang, Xinyu Gou, Qiyuan Shi, et al., Through-Space Charge Transfer: A New Way to Develop High-Performance Fluorescence Sensing Film towards Opto-Electronically Inert Alkanes, Angew. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202207619

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    9867 Ededet A. Eno, Faith A. Patrick-Inezi, Hitler Louis, et al., Theoretical investigation and antineoplastic potential of Zn (II) and Pd (II) Complexes of 6-Methylpyridine-2-carbaldehyde-N (4)-ethylthiosemicarbazone, Chem. Phys. Impact (2022) https://www.sciencedirect.com/science/article/pii/S2667022422000330

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    9870 Xiumin Liu, Hengwei Zhang, Yichi Zhang, Yi Wang, Elaborating the mechanism of a highly selective fluorescent ‘turn-on’ probe to detect the group IIIA ions: a detailed time-dependent density functional theory study, Theor. Chem. Acc., 141, 37 (2022) https://link.springer.com/article/10.1007/s00214-022-02892-8

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    9975 Qiuyue Huang, Jialiang Wang, Chenglin Li, et al., Intrinsically flexible all-carbon-nanotube electronics enabled by a hybrid organic–inorganic gate dielectric, npj Flexible Electronics, 6, 61 (2022) https://www.nature.com/articles/s41528-022-00190-8

    9976 Huiliang Hou, Jin Xiao, Zhenhua Zhang, et al., Synergy of Mn-Fe-Al and reconstruction of chemisorption & physisorption in arsenic removal, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622013041

    9977 Wangbo Qu, Taiyu Guo, Bin Yang, et al., Tracking HOCl by an incredibly simple fluorescent probe with AIE plus ESIPT in vitro and in vivo, Spectrochim. Acta A, 281, 121649 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522007983

    9978 Yingying Wen, Juan Chen, Xin Gao, et al., Piezo-enhanced photocatalytic performance of ZnO nanorod array for pollutants degradation in dynamic water: Insight into the effect of velocity and inner flow field, Nano Energy (2022) https://www.sciencedirect.com/science/article/abs/pii/S2211285522006929

    9979 Kai Wang, Guangjia Yin, Zezhao Jia, et al., Anion photoelectron spectroscopy and density functional theory study of TM2Sin? (TM= V, Cr; n = 14–20) clusters, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp01649d/

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    9981 Sanhita V. Patil, Shridhar P. Gejji, Dipalee D. Malkhede, Design and synthesis of piezochromic materials exploring intermolecular charge transfer: chalconoids bound to the p-sulfonatocalix[6]arene macrocycle, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp01483a/

    9982 Xue-Ru Wu, Zhi-Kun Liu, Min Zeng, et al., Fluorescence emission modulation in cyanido-bridged Fe(II) spin crossover coordination polymers, Sci. China Chem. (2022) https://link.springer.com/article/10.1007/s11426-022-1294-8

    9983 Xueying Lu, Yongxu Hu, Huapeng Liu, et al., Excited State Properties of Aggregation-Induced Delayed Fluorescence Molecules: A Microscopic Insight, Adv. Opt. Mater. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202201075

    9984 Joseph O. Odey, Emmanuel I. Ubana, Ishegbe J. Eko, Okama O. Jones, Synthesis, characterization and theoretical studies of the photovoltaic properties of novel bifunctional reactive disperse dyes based on aminothiazole derivatives., J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022014041

    9985 Tao Dong, Qian Huang, Lu Chen, et al., Propylene Epoxidation over Au/TS-1 Modified by Ammonium Salt: Enhancement of the Attractiveness of Gold Precursors and Supports, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422005449

    9986 R. Zahnoune, F. Asserne, N. Ourhriss, et al., Theoretical Survey of Diels-Alder between Acrylic Acid and Isoprene Catalyzed by the Titanium Tetrachloride and Titanium Tertafluoride, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022012868

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    9988 Junlong Huang, Yueru Shi, Jianqiao Xu, et al., Hollow Covalent Organic Framework with “Shell-Confined” Environment for the Effective Removal of Anionic Per- and Polyfluoroalkyl Substances, Adv. Funct. Mater. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202203171

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    9991 Jiankang Liang, Dongdong Zhang, Yi Cao, et al., Insight into pyrolysis mechanism of 1,2-propylene glycol: Based on density functional theory and wavefunction analysis, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322001565

    9992 Long Wang, Yongfeng Liu, Guijun Bi, Jinou Song, Characteristics of diesel combustion under CO2/O2 atmosphere by quantum chemistry calculations, Chem. Ind. Eng. Prog. (2022) https://hgjz.cip.com.cn/CN/10.16085/j.issn.1000-6613.2021-1478

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    9995 Shenghao Wang, Qing Huang, A spectroscopic approach to identifying the out-of-plane conformations of Ni(II) meso-tetraphenylporphyrin in solution, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022014326

    9996 Yuanyuan Sun, Ying Li, Xiaoyan Li, et al., The Role of Halogen Bond for the Catalytic Mechanism of Iso-Nazarov Cyclization Reaction: A DFT Study, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp01913b/

    9997 Jie Ye, Yue Lai, Chao Wang, et al., Electrochemically driven Fe0-activated sulfite oxidation for enhancing sludge dewaterability, Chem. Eng. J., 450, 138199 (2022) https://www.sciencedirect.com/science/article/abs/pii/S138589472203683X

    9998 Aleksandr S. Kazachenko, Noureddine Issaoui, Mouna Medimagh, et al., Experimental and Theoretical Study of the Sulfamic Acid-Urea Deep Eutectic Solvent, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222013976

    9999 Yahya Bahrouni, Brahim Ayed, Experimental and computational investigation of a novel organic cation hexachlorostannate (IV) material (C7H9N2O)2(SnCl6), J. Mol. Struct., 1269, 133757 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022014120

    10000 Yong Zhao, Xiaojie Liu, Xin Jing, et al., Achieving the low interfacial tension by balancing crystallization and film-forming ability of the cathode interlayer for organic solar cells, J. Coll. Interf. Sci., 627, 880 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021979722012772

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