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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-Dörr, 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, Aleš 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. Milosavljević, Aleksandar D. Marinković, Milica Rančić, 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, Jörg 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 Młodzikowska-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-Noreña, 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

5089 Goran V. Janjić, Stefan T. Jelić, Nemanja P. Trišović, et al., A New Theoretical Insight into Fluorination and Fluorine–Fluorine Interactions as a Driving Force in Crystal Structures, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.9b01565

5090 Mahesha, Hema M. Krishnegowda, Chimatahalli S.Karthik, et al., A μ-phenoxide bridged mixed ligand Cu(II) complex: Synthesis, 3D supramolecular architecture, DFT, energy frameworks and antimicrobial studies, Polyhedron (2020) https://www.sciencedirect.com/science/article/pii/S027753872030228X

5091 Tian Lu, Qinxue Chen, van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions, ChemRxiv (2020) https://doi.org/10.26434/DOI:%2010.26434/chemrxiv.12148572.v1

5092 Johanna Klein, Hassan Khartabil, Jean-Charles Boisson, et al., New Way for Probing Bond Strength, J. Phys. Chem. A, 124, 1850 (2020) https://dx.doi.org/10.1021/acs.jpca.9b09845

5093 Dmitrii S. Bolotin, Mikhail V. Il’in, Vitalii V. Suslonov, Alexander S. Novikov, Symmetrical Noncovalent Interactions Br···Br Observed in Crystal Structure of Exotic Primary Peroxide, Symmetry, 12, 637 (2020) https://www.mdpi.com/2073-8994/12/4/637

5094 Mark V.Sigalov, Bagrat A.Shainyan, Nina N. Chipanina, et al., E→Z photoinduced isomerization and hydrogen bonding in the peri-acetamido substituted (1H-pyrrol-2-ylmethylene)benzocycloalkanones, Tetrahedron (2020) https://www.sciencedirect.com/science/article/pii/S0040402020303379

5095 E.H. Fontes, J. Nandenha, R.F.B.De Souza, et al., Au core stabilizes CO adsorption onto Pd leading to CO2 production, Materialstoday, 6, 100070 (2020) https://www.sciencedirect.com/science/article/pii/S2590049820300175

5096 Dongdong Qi, Xin Chen, Jianzhuang Jiang, Unique Electronic Structure of Tri-μ-oxido-[bis(porphyrinato)niobium(V)]: Spontaneous Symmetry Breaking Mechanism of the Special Coordination Skeleton, Comput. Theor. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S2210271X20301328

5097 Banghai Liu, Wanqian Guo, Huazhe Wang, et al., B-doped graphitic porous biochar with enhanced surface affinity and electron transfer for efficient peroxydisulfate activation, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/pii/S1385894720311116

5098 Wenzhong Sun, Yaqin Zhang, Weilu Ding, et al., Protic vs aprotic ionic liquid for CO2 fixation: A simulation study, Green Energy Environ. (2020) https://www.sciencedirect.com/science/article/pii/S2468025720300376

5099 Anita Umerska, Klaudia Bialek, Julija Zotova, et al., Anticrystal Engineering of Ketoprofen and Ester Local Anesthetics: Ionic Liquids or Deep Eutectic Mixtures? Pharmaceutics, 12, 368 (2020) https://www.mdpi.com/1999-4923/12/4/368

5100 Lei Li, Ran Jia, Qing-Chuan Zheng, et al., What are the effects of cucurbit[n]uril on CTMS loading? Insights from QM calculations and MD simulations, Comput. Mater. Sci., 181, 109751 (2020) https://www.sciencedirect.com/science/article/pii/S0927025620302421

5101 Timm Lankau, Chin-Hui Yu, Computational evidence for homonuclear Ge(I)Ge(I) dative bonds, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b11665

5102 Hongqiang Xia, Monomolecular Dehydration of Ethanol into Ethylene over H-MOR Studied by Density Functional Theory, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.9b03984

5103 Banghai Liu, Wanqian Guo, Huazhe Wang, Activation of peroxymonosulfate by cobalt-impregnated biochar for atrazine degradation: The pivotal roles of persistent free radicals and ecotoxicity assessment, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/pii/S0304389420307573

5104 Xiao-Bo Li, Qun-Yan Wu, Cong-Zhi Wang, et al., Theoretical Study on Reduction Mechanism of Np(VI) by Hydrazine Derivatives, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c01504

5105 Meijun Ni, Yiting Xu, Chenxi Wang, et al., A novel thermo-controlled acetaminophen electrochemical sensor based on carboxylated multi-walled carbon nanotubes and thermosensitive polymer, Diamond Related Mater. (2020) https://www.sciencedirect.com/science/article/pii/S0925963519309136

5106 Takoua Ben Issa, Abir Sagaama, Noureddine Issaoui, Computational study of 3-thiophene acetic acid: Molecular docking, electronic and intermolecular interactions investigations, Comput. Biol. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S1476927120301870

5107 Yachao Jiang, Anna Zheng, Yong Guan, et al., Gene Reconstruction Spandex with Intrinsic Antimicrobial Activity, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/pii/S138589472031144X

5108 Guanggang Zhou, Zishen Du, Yue Ma, Ying Zhang, et al., Molecular simulation study on gas adsorption and separation performance of alkyl-functionalized HKUST materials, Comput. Mater. Sci., 181, 109755 (2020) https://www.sciencedirect.com/science/article/pii/S0927025620302469

5109 John W. Keller, Theppawut I. Ayudhya, Nin N. Dingra, Carbon monoxide formation from trimethylamine-boranecarboxylate: DFT studies of SNi and chelotropic mechanisms, RSC Adv., 10, 16038 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra01572e

5110 Jiamei Tian, Haiyan Yuan, Jingping Zhang, Mechanistic details of metal‐free cyclization reaction of organophosphorus oxide with alkynes mediated by 2,6‐lutidine and Tf2O, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.26212

5111 Yue Yue, Jinfeng Chen, Lei Bao, Fluoroacetate dehalogenase catalyzed dehalogenation of halogenated carboxylic acids: A QM/MM approach, Chemosphere (2020) https://www.sciencedirect.com/science/article/pii/S0045653520309966

5112 Shiqing Zhou, Ling Li, Yangtao Wu, et al., UV365 induced elimination of contaminants of emerging concern in the presence of residual nitrite: Roles of reactive nitrogen species, Water Res. (2020) https://www.sciencedirect.com/science/article/pii/S0043135420303663

5113 Weijiang Guan, Tingting Yang, Chao Lu, Measurement of Solubilization Location in the Micelles Using Anchored Aggregation‐Induced Emission Donors, Angew. Chem. Int. Ed. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202005085

5114 Annum Ahsan, Khurshid Ayub, Adamanzane based alkaline earthides with excellent nonlinear optical response and ultraviolet transparency, Opt. Laser Technol., 129 (2020) https://www.sciencedirect.com/science/article/pii/S0030399219320328

5115 Sha Ding, Aixiang Xu, Mengyao Li, et al., Theoretical study on the sensing mechanism of an ON1-OFF-ON2 type fluoride fluorescent chemosensor, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520303759

5116 Shu-Qi Wu, Meijiao Liu, Kaige Gao, et al., Macroscopic Polarization Change via Electron Transfer in a Valence Tautomeric Cobalt Complex, Nat. Commun., 11, 1992 (2020) https://www.nature.com/articles/s41467-020-15988-1

5117 Kamil Krawczyk, Stanisław Wacławek, Edyta Kudlek, UV-Catalyzed Persulfate Oxidation of an Anthraquinone Based Dye, Catalysts, 10, 456 (2020) https://www.mdpi.com/2073-4344/10/4/456

5118 Jatinder Singh, Dong Hwan Kim, Eun-Hee Kim, et al., The first quantitative synthesis of a closed three‒link chain (631) using coordination and non-covalent interactions‒driven self‒assembly, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c01406

5119 Minghuey Shieh, Yu-Hsin Liu, Tien-Sung Lin, et al., Manganese Telluride Carbonyl Complexes: Facile Syntheses and Exotic Properties—Reversible Transformations, Hydrogen Generation, Paramagnetic, and Semiconducting Properties, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00412

5120 Linlin Dai, Changming Nie, Weizhen Sun, et al., Complexation and enantioselectivity of sulfur/selenium-substituted uranyl-salophens with R/S-chiral lactone for RRS/SSR-3, 5-Dimethyl-2-(3-fluorophenyl)-2-morpholinols, J. Radioanal. Nuc. Chem. (2020) https://link.springer.com/article/10.1007/s10967-020-07137-1

5121 R. Vijayakumar, V. Balachandran, Quantum Chemical Analysis and Molecular Docking Study of 2E-1-(Anthracene-9-yl)-3-(4chlorophynyl), J. Inf. Comput. Sci., 10, 262 (2020) http://www.joics.org/

5122 Djellala Imane, Nouar Leila, Madi Fatiha, Investigation of intermolecular interactions in inclusion complexes of pyroquilon with cucurbit[n]urils (n = 7,8) using DFT-D3 correction dispersion, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220307108

5123 Ping Han, Xuedan Song, Ce Hao, Excited-state hydrogen bonding: Detecting ammonia using an HHTP-DPB covalent organic framework, Chem. Phys., 536, 110822 (2020) https://www.sciencedirect.com/science/article/pii/S0301010420300069

5124 Jing Yu, Pin Chen, Jun Yang, et al., An innovative in vitro assay to study the effects of aromatic pollutants on porphyrin systems, Environ. Pollut. (2020) https://www.sciencedirect.com/science/article/pii/S026974911936419X

5125 Chaofan Sun, Xin Zhang, Lihe Diao, et al., How the atomic electron-accepting ability affect the double ESIPT process of 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol?, J. Lumin. (2020) https://www.sciencedirect.com/science/article/pii/S0022231320305652

5126 Yue Qi, Fang Zhang, Lin Wang, et al., δ-Cyano substituted para-quinone methides enable access to unsymmetric tri- and tetraarylmethanes containing all-carbon quaternary stereocenters, Org. Biomol. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ob/d0ob00551g

5127 Guangzhi He, Hong He, Water Promotes the Oxidation of SO2 by O2 over Carbonaceous Aerosols, Environ. Sci. Technol. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.est.0c00021

5128 Rao Aqil Shehzad, Javed Iqbal, Muhammad Usman Khan, Designing of benzothiazole based non-fullerene acceptor (NFA) molecules for highly efficient organic solar cells, Comput. Theor. Chem., 1181, 112833 (2020) https://www.sciencedirect.com/science/article/pii/S2210271X2030133X

5129 Qin Zhu, Shuwen Chen, Fangzhou Xu, Jun Zhu, Reaction Mechanisms on [3 + 2] Cycloaddition of Azides with Metal Carbyne Complexes: Significant Effects of Aromaticity, Substituent, and Metal Center, Inorg. Chem. (2020) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.0c00754

5130 Xin Huang, Baoyou Shi, Haotian Hao, et al., Identifying the function of activated carbon surface chemical properties in the removability of two common odor compounds, Water Res. (2020) https://www.sciencedirect.com/science/article/pii/S0043135420303341

5131 Liwei Qian, Wenqian Liu, Miaoxiu Yang, et al., Zwitterionic polymer chain-assisted lysozyme imprinted core-shell carbon microspheres with enhanced recognition and selectivity, Talanta, 217, 121085 (2020) https://www.sciencedirect.com/science/article/pii/S0039914020303763

5132 NIVEDITA ACHARJEE, AVIJIT BANERJI, A molecular electron density theory study to understand the interplay of theory and experiment in nitrone-enone cycloaddition, J. Chem. Sci., 132, 65 (2020) https://link.springer.com/article/10.1007/s12039-020-01766-5

5133 Natalya A. Kryuchkova, Maxim R. Ryzhikov, Mikhail M. Syrokvashin, Interatomic Interactions in Heterometallic Cubane-Type Clusters with {Mo3S4M′} (M′ = Cu, Ni, Pd) Core, J. Clust. Sci. (2020) https://link.springer.com/article/10.1007%2Fs10876-020-01800-z

5134 Yuefeng Wang, Yan Hong, Guoyun Zhou, et al., Mechanism of a catalytic silver(I)-complex: assisted electroless deposition of inductance coil on poly(ethylene terephthalate) film, J. Mater. Sci. (2020) https://link.springer.com/article/10.1007%2Fs10854-020-03289-8

5135 Luguang Qi, Yanhui Jin, Huina Li, et al., The Role of Solvent in Tautomer Solvate Crystallization: A Case of 6-Amino-1,3-Dimethyl-5-Nitrosouracil, Trans. Tianjin Univ. (2020) https://link.springer.com/article/10.1007%2Fs12209-020-00247-7

5136 Wei-Ming Yin, Ming Zheng, Si-Wei Zhao, et al., A theoretical/experimental probe to locate hydrogen(s) while constructing hierarchically structured cellulose–zinc oxide composite, Cellulose (2020) https://link.springer.com/article/10.1007%2Fs10570-020-03155-0

5137 Tom A. Young, Razvan Gheorghe, Fernanda Duarte, cgbind: A Python Module and Web App for Automated Metallocage Construction and Host-Guest Characterization, ChemRxiv (2020) https://doi.org/10.26434/chemrxiv.12146106.v1

5138 НЕЛЮБИН А. В., СЕЛИВАНОВ Н. А., БЫКОВ А. Ю., N-БОРИЛИРОВАННЫЕ ГИДРОКСИЛАМИНЫ [B12H11NH2OH]– – НОВЫЙ ТИП ЗАМЕЩЕННЫХ ПРОИЗВОДНЫХ КЛОЗО-ДОДЕКАБОРАТНОГО АНИОНА, elibrary.ru (2020) https://elibrary.ru/item.asp?doi=10.31857/S0044457X20060136

5139 Ebrahim Khalilinia, Ali Ebrahimi, π-Stacking effects on acid capacity of p-aminobenzoic acid, Struct. Chem. (2020) https://link.springer.com/article/10.1007%2Fs11224-020-01530-y

5140 Alejandro Morales-Bayuelo, Jesús Sánchez-Márquez, Gourhari Jana, Pratim Kumar Chattaraj, A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions, Struct. Chem. (2020) https://link.springer.com/article/10.1007%2Fs11224-020-01527-7

5141 Mustafa Tepe, Cemal Parlak, Özge Bağlayan, Özgür Alver, Investigation of detection and adsorption properties of β-propiolactone with silicon and aluminum doped fullerene C60 using density functional theory, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020306712

5142 Lu Li, Xiuhua Cui, Haibin Cao, et al., Structural evolution and magnetic properties of ScLin (n=2~13) clusters-A PSO and DFT investigation, Chin. Phys. B (2020) https://iopscience.iop.org/article/10.1088/1674-1056/ab8d9e/meta

5143 J. Priscilla, D. Arul Dhas, I. Hubert Joe, S. Balachandran, Experimental and theoretical spectroscopic analysis, hydrogen bonding, reduced density gradient and antibacterial activity study on 2-Phenyl quinoline alkaloid, Chem. Phys. (2020) https://www.sciencedirect.com/science/article/pii/S030101041931198X

5144 Meng Li, Juncheng Lei, Gang Feng, et al., The rotational spectrum of acetophenone-CO2: Preferred non-covalent interactions, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520304029

5145 Xijiao Mu, Mengtao Sun, The Linear and Nonlinear Optical Absorption and Asymmetrical Electromagnetic Interaction in Chiral Twisted Bilayer Graphene with Hybrid Edges, Mater. Today Phys. (2020) https://www.sciencedirect.com/science/article/pii/S2542529320300468

5146 MORTEZA YAVARI, S. ALI BEYRAMABADI, ALI MORSALI, MOHAMMAD REZA BOZORGMEHR, (E)-4-(((2-amino-5-chlorophenyl)imino)methyl)-5-(hydroxy-methyl)-2-methylpyridin-3-ol and its Cu(II) complex: Synthesis, DFT calculations and AIM analysis, J. Serb. Chem. Soc., 85, 1 (2020) https://www.shd-pub.org.rs/index.php/JSCS/article/view/8693

5147 Mustafa Kurban, İskender Muz, Theoretical investigation of the adsorption behaviors of fluorouracil as an anticancer drug on pristine and B-, Al-, Ga-doped C36 nanotube, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220312575

5148 Jian Wang, Xiao Ying, Haiyang Liu, Second-Order Nonlinear Optical Properties of 5, 15-Bis(pentafluorophenyl)-10-(2-aminophenyl) Metal Corrole, Journal of South China normal University (Natural Science Edition), 52, 31 (2020) http://journal-n.scnu.edu.cn/cn/article/doi/10.6054/j.jscnun.2020024

5149 Debo Hao, Le Yang, Zhan Wei, et al., U2O@C76: Non-Isolated-Pentagon-Rule Cages Prevail with the U2O Configuration Determined by Cage Shape and Dominated by Multicenter Bonds, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00518

5150 Renata Layse G.de Paula, Fernanda B.Carvalho, Giulio D.C.D'Oliveira, et al., Synthesis, crystal structure and molecular modeling of a novel Chalcone-Quinolone Hybrid, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020306803

5151 Ming-Der Su, Ming-Chung Yang, A Mechanistic Study of the Activation of Small Molecules (H2 and C2H2) by Group 14 Analogues of Selenophene, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj01077d
5152 Stefano Borocci, Felice Grandinetti, Nico Sanna, Complexes of the noble-gas atoms with unsaturated ions: a theoretical investigation on the exemplary (H2C=NH2+)Ar, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/pii/S0009261420304474

5153 Lukáš Masaryk, Ján Moncol, Radovan Herchel, Ivan Nemec, Halogen Bonding in New Dichloride-Cobalt(II) Complex with Iodo Substituted Chalcone Ligands, Crystals, 10, 354 (2020) https://www.mdpi.com/2073-4352/10/5/354/htm

5154 Yueyue Zhou, Dingyan Xu, Wei Cheng, et al., Effect of the triptycene scaffold on the photophysical, electrochemical and electroluminescence properties of iridium(III) complex, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj01930e

5155 Mehdi Ghambarian, Zahra Azizi, Mohammad Ghashghaee, Phosphorene Defect for High-Quality Detection of Nitric Oxide and Carbon Monoxide: A Periodic Density Functional Study, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/pii/S1385894720312390

5156 I.K. Petrushenko, N.I.Tikhonov, K.B.Petrushenko, Graphene-BN-organic nanoflake complexes: DFT, IGM and SAPT0 insights, Diamond Relat. Mater., 107, 107905 (2020) https://www.sciencedirect.com/science/article/pii/S0925963520301758

5157 R. Kian, M.S. Zakerhamidi, Amid Ranjkesh, et al., Investigation of the spectroscopic features along with the media polarity effect in some symmetrical disc-shaped liquid crystals, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220309168

5158 Mengzhou Yang, Hanyu Zhang, Yuhan Jia, et al., Charge-Sensitive Cluster−π Interactions Cause Altered Reactivity of Aln±,0 Clusters with Benzene: Enhanced Stability of Al13+Bz, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c02350

5159 Li-Bo Yu, Xue-Li Hao, Chun Zhang, et al., The theory of cysteine two-photon fluorescence probes of coumarinocoumarin derivatives and kinetics of ICT and PET mechanisms of probe molecules, J. Photochem. Photobiol. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S1010603020303245

5160 Han Hao, Laurel L. Schafer, Metal-Ligand Cooperativity in Titanium Catalyzed Anti-Markovnikov Hydroamination, ACS Catal. (2020) https://pubs.acs.org/doi/abs/10.1021/acscatal.0c00491

5161 K. Jayasheela, S. Periandy, Molecular Docking Studies and Wave Functional Analyses of 3-Fluoro Benzoic Acid, Mukt Shabd Journal, 9, 1788 (2020) http://shabdbooks.com/gallery/177-april2020.pdf

5162 Amin Rezaei, Reza Ghiasi, Azam Marjani, Strong chemisorption of E2H2 and E2H4 (E = C, Si) on B12N12 nano-cage, J. Nanostruct. Chem. (2020) https://link.springer.com/article/10.1007/s40097-020-00340-2

5163 Wei Yang, Weigao Wang, Mengmeng Cao, et al., Efficiently luminescent cuprous iodide complexes supported by novel NˆP-chelating ligands: Synthesis, structure and optoelectronic performances, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/pii/S0143720820304277

5164 Tao Lu, Fan Xie, Nathan A. Seifert, et al., Conformational landscape and intricate conformational relaxation paths of 4,4,4-trifluoro-1-butanol: Rotational spectroscopy and quantum chemical calculations, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020306840

5165 Zoltán Garda, Viktoria Nagy, Aurora Rodríguez-Rodríguez, et al., Unexpected Trends in the Stability and Dissociation Kinetics of Lanthanide(III) Complexes with Cyclen-Based Ligands across the Lanthanide Series, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00520

5166 Yue Sun, MING SHI, Yanan Zhu, et al., Multicolored Cathodically Coloring Electrochromism and Electrofluorochromism in Regioisomeric Star-Shaped Carbazole-Dibenzofurans, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c00883

5167 Simin Zhu, Jincheng Ji, Weihua Zhu, Intermolecular interactions, vibrational spectra, and detonation performance of CL‐20/TNT cocrystal, J. Chin. Chem. Soc. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/jccs.202000001

5168 Rodrigo da Costa Duarte, Fabiano da Silveira Santos, Bruno Bercini de Araújo, Synthesis of a 5-carboxy Indole-based Spiropyran Fluorophore: Thermal, Electrochemical, Photophysical and Bovine Serum Albumin Interaction Investigations, Chemosensors, 8, 31 (2020) https://www.mdpi.com/2227-9040/8/2/31

5169 Jiao-jiao Qian, Guang-hui Chen, Song-tao Xiao, et al., Switching Xe/Kr adsorption selectivity in modified SBMOF-1: a theoretical study, RSC Adv., 10, 17195 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra02212h
Hong-Man Ma, Hui-Yan Zhao, Jing Wang, Ying Liu, Re6C32: A Magnetic Pentagonal Icositetrahedron Molecule, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.0c02474

5170 Hossein Roohi, Sara Fallah Ghasemi Gildeh, Morteza Mehrdad, Khatereh Ghauri, Exploring the physicochemical properties of para-xylyl linked DBU-based dicationic ionic liquids consist of various anions: A GD3–M06–2X study, J. Mol. Liq., 310, 113060 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732219351876

5171 Ying Zhang, Ji Cheng, Wang Deng, et al., Theoretical study of D–A′–π–A/D–π–A′–π–A triphenylamine and quinoline derivatives as sensitizers for dye-sensitized solar cells, RSC Adv., 10, 17255 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra01040e

5172 Qing Li, Guang-Yan Sun, Yu-He Kan, et al., Triggered singlet fission via tuning current density vectors (CDV) in the ground-state and excited-state, Org. Elect. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1566119920301816

5173 Chaabane Chiter, Abdelaziz Bouchama, Toma Nardjes Mouas, et al., Synthesis, crystal structure, spectroscopic and hirshfeld surface analysis, NCI-RDG, DFT computations and antibacterial activity of new asymmetrical azines, J. Mol. Struct., 1217, 128376 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020307018

5174 Mohammad Ghashghaeea, Mehdi Ghambarian, Defect engineering and zinc oxide doping of black phosphorene for nitrogen dioxide capture and detection: quantum-chemical calculations, Appl. Surf. Sci., 523, 146527 (2020) https://www.sciencedirect.com/science/article/pii/S0169433220312848

5175 Feng-Wei Gao, Qing-Cheng Liang, Hong-Liang Xu, Straight Z and twisted E isomers from triphenylamine derivatives: Intramolecular charge transfer and second-order nonlinear optical response, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220303573

5176 Xueli Jia, Yonggang Yang, Hongsheng Zhai, et al., Theoretical insights into the spectral properties of a salicylideneaniline-based fluorescence chemosensor (SB1) and its sensing mechanism for cyanide anion, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220311089

5177 Wanying Cheng, Yang Zheng, Gang Feng, et al., Conformation and bonding of 2-methoxypyridine and its monohydrate from rotational spectra, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520304121

5178 Zuo-Qin Liang, Zhi-Yang Zou, Guo-Liang Dai, et al., Position isomers of Ru(II) polypyridine complexes with tunable photophysical properties, aggregation-induced phosphorescence enhancement and application in triplet-triplet annihilated upconversion, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/pii/S0143720819328827

5179 Xuejing Kang, Zhongbing Chen, Yongsheng Zhao, Assessing the ecotoxicity of ionic liquids on Vibrio fischeri using electrostatic potential descriptors, J. Hazard. Mater., 397, 122761 (2020) https://www.sciencedirect.com/science/article/pii/S0304389420307500

5180 Shivangi Garg, Navjot Kaur, Neetu Goel, Conceptual DFT and TDDFT study on electronic structure and reactivity of pure and sulfur doped (CrO3)n (n = 1–10) clusters, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/pii/S1093326320301194

5181 Nivedita Acharjee, Sourav Mondal, N-t-Butyl-α-aryl Nitrones as Potent Spin Traps: DFT Analysis of Electron Localization Function Topology, Local Selectivity, Reactivity and Solvent Effects, Asian J. Chem., 32, 1191 (2020) http://www.asianjournalofchemistry.co.in/user/journal/viewarticle.aspx?ArticleID=32_5_32

5182 R. Vijayakumar, V. Balachandran, M. Karunanidhi, A. Viji, Spectral Investigation, HOMO-LUMO, Quantum Chemical Studies a Molecular Docking Study of (2e)-1-(Anthracen-9-Yl)-3-(2,4-Chlorophenyl)Prop-2-en-1, J. Inf. Comput. Sci. (2020) http://www.joics.org/gallery/ics-2804.pdf

5183 Junping Du, Shanshan Feng, Pengju Qin, et al., Theoretical calculation on the substituent effect of strontium para-tetraphenyl porphyrins, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01539-3

5184 AVTAR CHANGOTRA, Bangaru Bhaskararao, Christopher M. Hadad, Raghavan B. Sunoj, Insights on Absolute and Relative Stereocontrol in Stereodivergent Cooperative Catalysis, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.9b13962

5185 Gary Ka Wai Tom, Scanning probe study of organic semiconducting molecules, Master thesis of the University of British Columbia (2020) https://dx.doi.org/10.14288/1.0390310

5186 Mitra Naeimi, Fatemeh Mollaamin, Majid Monajjemi, Removing skin-cancer damaging based on destroyingthymine dimer complexes, Biointerf. Res. Appl. Chem. (2020) https://biointerfaceresearch.com/wp-content/uploads/2020/03/20695837104696703.pdf

5187 Zeyu Liu, Tian Lu, Qinxue Chen, An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Bonding character, electron delocalization, and aromaticity, Carbon (2020) https://linkinghub.elsevier.com/retrieve/pii/S000862232030436X

5188 Zeyu Liu, Tian Lu, Qinxue Chen, An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Electronic structure, electronic spectrum, and optical nonlinearity, Carbon (2020) https://linkinghub.elsevier.com/retrieve/pii/S0008622320304644

5189 Yu Gao, Li-Kai Yan, Wei Guan, Yanhong Xu, POM-based dyes featured rigidified bithiophene π linkers: Potential high-efficient dyes for dye-sensitized solar cells, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj01150a

5190 Aihua Cheng, Jianpeng Wang, Qingyue Zhang, et al., Intramolecular bonding properties in actinide embedded nearly planar superatoms, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/pii/S0009261420304899

5191 Mohammad Ghashghaee, Zahra Azizi, Mehdi Ghambarian, Theoretical insights into hydrogen sensing capabilities of black phosphorene modified through ZnO doping and decoration, Int. J. Hydrogen Energ. (2020) https://www.sciencedirect.com/science/article/pii/S036031992031541X

5192 Rania Zaiera, Maria Pilar De La Cruz, Fernando Lang De La Puente, Sahbi Ayachi, Optoelectronic properties of cyclopentadithiophene-based donor–acceptor copolymers as donors in bulk heterojunction organic solar cells: A theoretical study, J. Phys. Chem. Solids (2020) https://www.sciencedirect.com/science/article/pii/S0022369720302341

5193 Mariya A. Kryukova, Alexander V. Sapegin, Alexander S. Novikov, et al. New Crystal Forms for Biologically Active Compounds. Part 2: Anastrozole as N-Substituted 1,2,4-Triazole in Halogen Bonding and Lp-π Interactions with 1,4-Diiodotetrafluorobenzene, Crystals, 10, 371 (2020) https://www.mdpi.com/2073-4352/10/5/371

5194 Huifeng Zhao, Peng Li, Meigang Duan, et al., Reaction mechanism of synthetic thorium sulfides: theoretical calculation study, J. Mol. Model., 26, 123 (2020) https://link.springer.com/article/10.1007/s00894-020-04392-7

5195 Esmail Vessally, Serveh Majedi, Akram Hosseinian, Ahmadreza Bekhradnia, Cavity-trapped electrons: lithium doped tetracyano-2,6-naphthoquinodimethane (TNAP) systems, J. Mol. Model., 26, 118 (2020) https://link.springer.com/article/10.1007%2Fs00894-020-04384-7

5196 Zhuanfang Jing, Guangguo Wang, Yongquan Zhou, et al., Selectivity of 18-crown-6 ether to alkali ions by density functional theory and molecular dynamics simulation, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220304013

5197 Wenchang Weia, Zheng Liu, Chuxin Liang, et al., Synthesis, characterization and corrosion inhibition behavior of 2-aminofluorene bis-Schiff bases in circulating cooling water, RSC Adv., 10, 17816 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra01903h

5198 Zhengyan Zhao, Heming Zhang, Xuedan Song, et al., Insight into the CO2 photoreduction mechanism over 9-hydroxyphenal-1-one (HPHN) carbon quantum dots, J. Energy Chem. (2020) https://www.sciencedirect.com/science/article/pii/S2095495620303041

5199 Manas Ghara, Santanab Giri, Pratim Kumar Chattaraj, Cycloaddition Reaction between H2C=CHR (R = H, CN, CH3) and a Cyclic P/B Frustrated Lewis Pair: A DFT Study, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c02799

5200 Yanxiao Zhao, Binqiao Sun, Lina Jia, et al., Tuning Physicochemical Properties of Antipsychotic Drug Aripiprazole with Multicomponent Crystal Strategy based on Structure and Property Relationship, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c00022

5201 Yang You, Jianding Chen, Anna Zheng, et al., Effect of silanol on the thermal stability of poly[methyl(trifluoropropyl)siloxane], Appl. Poly. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/app.49347

5202 Afsaneh Zonouzi, Ali Kakeshpour, Parviz Rashidi Ranjbar, Ashraf Moradi, Computational studies on the conformational preference of N‐(Thiazol‐2‐yl) benzamide, J. Chin. Chem. Soc. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/jccs.201900277

5203 Hamza Allal, Youghourta Belhocine, Seyfeddine Rahali, et al., Structural, electronic, and energetic investigations of acrolein adsorption on B36 borophene nanosheet: a dispersion-corrected DFT insight, J. Mol. Model., 26, 128 (2020) https://link.springer.com/article/10.1007/s00894-020-04388-3

5204 Shiqian Li, Pen-Chi Chiang, Ling Ding, et al., ZnO-chitosan/Rectorite Nanocomposite Exhibiting High Photocatalytic Activities under Visible-light Irradiation, Journal of Wuhan University of Technology-Mater. Sci. Ed., 35, 310–319 (2020) https://link.springer.com/article/10.1007%2Fs11595-020-2258-9

5205 Chuanding Dong, Stefan Schumacher, Molecular Doping in Multi-Molecule Polymer-Dopant Complexes Shows Reduced Coulomb Binding, ChemRxiv (2020) https://chemrxiv.org/articles/Molecular_Doping_in_Multi-Molecule_Polymer-Dopant_Complexes_Shows_Reduced_Coulomb_Binding/12245537/1

5206 Mehdi Ghambarian, Zahra Azizi, Mohammad Ghashghaee, Hydrogen detection on black phosphorene doped with Ni, Pd, and Pt: Periodic density functional calculations, Int. J. Hydrogen Energ. (2020) https://www.sciencedirect.com/science/article/pii/S0360319920314580

5207 Huan He, Qian Zhang, Long-Fei, et al., Biodegradation of Concentrated Benzoic Acid Using White-Rot Fungus Hypocrea lixii AH, Environ. Eng. Sci. (2020) https://www.liebertpub.com/doi/abs/10.1089/ees.2019.0477

5208 I.K. Petrushenko, K.B. Petrushenko, Absorption and fluorescence properties of non-symmetric benzo-, furo-, and thieno-fused structures at the b bonds in the BODIPY frame, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520304509

5209 Juan A. González-Vera, Fan Lv, Daniel Escudero, et al., Unusual spectroscopic and photophysical properties of solvatochromic BODIPY analogues of Prodan, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/pii/S014372082030557X

5210 Mamona Khalid, Rasheed Ahmad Khera, Sobia Jabeen, et al., Designing 2D fused ring materials for small molecules organic solar cells, Comput. Theor. Chem., 1183, 112848 (2020) https://www.sciencedirect.com/science/article/pii/S2210271X20301481

5211 Saied M. Soliman, Sobhy E. Elsilk, Ayman El-Faham, Syntheses, structure, Hirshfeld analysis and antimicrobial activity of four new Co(II) complexes with s-triazine-based pincer ligand, Inorg. Chim. Acta, 510, 119753 (2020) https://www.sciencedirect.com/science/article/pii/S0020169320306964

5212 Rui Yu, Jorge Barroso, Meng-hui Wang, et al., Structure and Bonding of Molecular Stirrers with formula B7M2- and B8M2 (M=Zn, Cd, Hg), Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp01603a

5213 Marjan Tanzifi, Mohammad Tavakkoli Yaraki, Zahra Beiramzadeh, et al., Carboxymethyl cellulose improved adsorption capacity of polypyrrole/CMC composite nanoparticles for removal of reactive dyes: Experimental optimization and DFT calculation, Chemosphere, 255, 127052 (2020) https://www.sciencedirect.com/science/article/pii/S0045653520312455

5214 Kai Wang, Fangjun Li, Minling Gao, et al., Mechanisms of trehalose-mediated mitigation of Cd toxicity in rice seedlings, J. Clean. Prod. (2020) https://www.sciencedirect.com/science/article/pii/S0959652620320291

5215 Fei Deng, Limin Liu, Wei Huang, et al., Systematic study of synthesizing various heteroatom-substituted rhodamines from diaryl ether analogues, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520304443

5216 Iván J. Bazany-Rodríguez, María K. Salomón-Flores, Joanatan M. Bautista-Renedo, et al., Chemosensing of Guanosine Triphosphate Based on a Fluorescent Dinuclear Zn(II)-Dipicolylamine Complex in Water, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00777

5217 Javad Karimi, Mohammad Izadyar, Ali Nakhaeipour, The reactivity enhancement in Diels–Alder cycloaddition of 1,3-diene by cation encapsulation to C60: a computational insight, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01538-4

5218 ROBERTO SOLE, SYNTHESIS AND CHARACTERIZATION OF BIOPOLYMERS AND TRANSITION METAL COMPLEXES FOR THE VALORIZATION OF BIOMASSES, PhD Thesis of Università degli Studi di Trieste (2020) https://arts.units.it/handle/11368/2963764

5219 ALEX PIFER COLEONE, Electronic structure calculations applied to the study of chemical sensors based on polypyrrole derivatives, Master thesis of UNIVERSIDADE ESTADUAL PAULISTA (2020) https://repositorio.unesp.br/handle/11449/192542

5220 Seema Shukla, Anubha Srivastava, Padam Kumar, et al., Vibrational spectroscopic, NBO, AIM, and multiwfn study of tectorigenin: A DFT approach, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020307687

5221 Xiu Shen, Haiming Hua, Hang Li, et al., Synthesis and molecular dynamic simulation of a novel single ion conducting gel polymer electrolyte for lithium-ion batteries, Polymer (2020) https://www.sciencedirect.com/science/article/pii/S0032386120303992

5222 Yue-Jian Liang, Zhi-Wen Zhao, Yun Geng, et al., Can we utilize higher Frenkel exciton state in Biazulene Diimides-based non-fullerene acceptors to promote charge separation at the donor/acceptor interface? New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj01245a

5223 Kollur Shiva Prasad, Renjith Raveendran Pillai, Madhav Prasad Ghimire, et al., Indole moiety induced biological potency in pseudo-peptides derived from 2-amino-2-(1H-indole-2-yl) based acetamides: Chemical synthesis, in vitro anticancer activity and theoretical studies, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020307705

5224 Jiao Zhang, Yongji Guan, Jinyuan Wang, et al., Vibrational spectrum of 1-ethyl-3-methylimidazolium tetrafluoroborate on graphene surface, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220301069

5225 Dandan Zhou, Bingqian Zhang, Zhenyi Yu, et al., Tert-butyl-substituted bicarbazole as bipolar host material for efficient green and yellow PhOLEDs, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj01210f

5226 Yu Zhao, Yi-Rong Liu, Shuai Jiang, et al., Volatile organic compounds enhancing sulfuric acid-based ternary homogeneous nucleation: The important role of synergistic effect, Atomsph. Environ. (2020) https://www.sciencedirect.com/science/article/pii/S1352231020303435

5227 Léon Huet, Anna Perfetto, Francesco Muniz-Miranda, et al., A general density-based index to analyze charge transfer phenomena: from models to butterfly molecules, J. Chem. Theory Comput. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c00296

5228 Xiaojun Wei, Dumei Ma, Zehui Zhang, et al., N-Terminal Derivatization-Assisted Identification of Individual Amino Acids Using A Biological Nanopore Sensor, ACS Sens. (2020) https://pubs.acs.org/doi/abs/10.1021/acssensors.0c00345

5229 Huidong Li, Ze Zhang, Linshen Wang, et al., Unusual Effects of the Bulky 1-Norbornyl Group in Cobalt Carbonyl Chemistry: Low-Energy Structures with Agostic Hydrogen Atoms, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj01320j

5230 Ying Cao, Xue Hua, Changqian Zhu, et al., Sulfhydryl functionalized covalent organic framework as an efficient adsorbent for selective Pb (II) removal, Colloid. Surf. A (2020) https://www.sciencedirect.com/science/article/pii/S0927775720305975

5231 You Li, Yu-Tao Zhao, Ting Zhou, et al., Highly Enantioselective O–H Bond Insertion of α-Alkyl-α-diazoacetates and α-Alkenyl-α-diazoacetates with Water, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c04532

5232 Nina Podjed, Barbara Modec, María M. Alcaide, Joaquín López-Serrano, From cyclic amines and acetonitrile to amidine zinc(II) complexes, RSC Adv., 10, 18200 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra03192e

5233 Olga Dvořáčková, Zdeněk Chval, Tuning the Reactivity and Bonding Properties of Metal Square-Planar Complexes by the Substitution(s) on the Trans-Coordinated Pyridine Ring, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01161

5234 Mahmoud A. A. Ibrahim, Amna H. M. Mahmoud, Nayra A. M. Moussa, Comparative investigation of ±σ–hole interactions of carbon-containing molecules with Lewis bases, acids and di-halogens, Chem. Pap. (2020) https://link.springer.com/article/10.1007/s11696-020-01187-1

5235 Fengcai Li, Zhaojian Zheng, Shuwei Xia, Liangmin Yu, Synthesis, co-crystal structure, and DFT calculations of a multicomponent co-crystal constructed from 1H-benzotriazole and tetrafluoroterephthalic acid, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S002228602030805X

5236 Abdulhakim A.Ahmed, Structural and electronic properties of the adsorption of nitric oxide molecule on copper clusters CuN(N = 1–7): A DFT study, Chem. Phys. Lett., 753, 137543 (2020) https://www.sciencedirect.com/science/article/pii/S0009261420304589

5237 Yumin Wang, Xiang Yuan, Yadong Liu, et al., Spectroscopic constants and spin-orbit coupling in the low-lying electronic states of AsBr, J. Quant. Spectrosc. Ra. (2020) https://www.sciencedirect.com/science/article/pii/S0022407319310301

5238 Joazaizulfazli Jamalis, S. Sebastian, S. Sangeetha Margreat, et al., Synthesis, Spectral Characterization (FT-IR, FT-Raman and NMR) and Quantum Computational analysis of (E)-1-(4-Bromophenyl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one, Chem. Data Collec. (2020) https://www.sciencedirect.com/science/article/pii/S2405830020301245

5239 Estefanía Sucre, Ricardo Fernández-Terán, Neudo Urdaneta, Solvatochromism and intramolecular charge transfer in dialkylamino-substituted halogenated thienyl chalcone analogues, Chem. Phys. (2020) https://www.sciencedirect.com/science/article/pii/S0301010420301543

5240 Ehsan Shakerzadeh, Zahra Mashak Shabavi, Erneto Chigo Anota, Enhanced electronic and nonlinear optical responses of C24N24 cavernous nitride fullerene by decoration with first row transition metals; A computational investigation, Appl. Organomet. Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/aoc.5694

5241 Zerui Li, Lingpeng Yan, Jiankai Shan, et al., Organic Amines as Targeting Stabilizer at the Polymer/Fullerene Interface for Polymer:PC61BM Solar Cells, Energ. Technol. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/ente.202000266

5242 Kalle Kolari, Metal-Metal Contacts in Late Transition Metal Polymers, Dissertation of University of Jyväskylä (2020) https://jyx.jyu.fi/bitstream/handle/123456789/68926/1/978-951-39-8162-4_vaitos22052020.pdf

5243 Yezi Yang, Chuang Yao, Lei Li, Maolin Bo, Non-fullerene electron acceptors constructed by four strong electron-withdrawing end groups: Potential to improve the photoelectric performance of organic solar cells by theoretical investigations, Dyes Pigments, 181, 108542 (2020) https://www.sciencedirect.com/science/article/pii/S0143720820306318

5244 Yao-Dong Song, Qian-Ting Wang, The structures and nonlinear optical responses of superalkali doped graphyne and boron-doped graphyne: A density functional study, Optik (2020) https://www.sciencedirect.com/science/article/pii/S003040262030783X

5245 Xiaoxia Zhang, Yuxiu Nie, Yongning Yuan, et al., Density Functional Theory Investigation on the Mechanism of Dehydrogenation of Cyclohexane Catalyzed by Heteronuclear NiTi+, Comput. Theor. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S2210271X20301201

5246 Arshad Mehmood, Aisha Fahim, Maqsood Ahmed, Sajida Noureen, Regioselectivity of reduction of nitro groups in 3, 5-dinitrosalicylic acid monohydrate explored by experimental and theoretical charge density analysis, J. Mol. Struct., 1217, 128483 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020308085

5247 Keisuke Shibata, Mikihiro Hayashi, Yoshihito Inai, Experimental and Theoretical Investigation of Intrinsic Pyridine Isomer Effects on Physical Property Tuning of Metallo Supramolecular Polymers bearing Multiple Pyridine-Ligands, ACS Appl. Polym. Mater. (2020) https://pubs.acs.org/doi/abs/10.1021/acsapm.0c00284

5248 Yu-xin Tian, Jian Wang, Yu Wang, et al., Probing the effect of substituent groups in Ir(III) bis-tridentate complexes during deep-blue phosphorescent illuminating, Org. Elect. (2020) https://www.sciencedirect.com/science/article/pii/S1566119920301890

5249 Aili Feng, Yiying Yang, Yanhong Liu, et al., Mechanism and Origins of Enantio- and Regioselectivities in Catalytic Asymmetric Minisci-type Addition to Heteroarenes, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c00597

5250 Sanjay Gaire, Robert J.Ortiz, Briana R.Schrage, et al., (8-Amino)quinoline and (4-Amino)phenanthridine complexes of Re(CO)3 halides, J. Organomet. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S0022328X20302400

5251 Jagdeep Kumara, Naresh Kumara, Nitin Satib, Prasanta Kumar Hota, Antioxidant properties of ethenyl indole: DPPH assay and TDDFT studies, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj01317j

5252 Akbar Omidvar, Afshan Mohajeri, Fine-tuning of charge transport properties of porphyrin donors for organic solar cell, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220318584

5253 Weicong Huang, Wenjun Xie, Huijuan Huang, et al., Designing Organic Semiconductors with Ultrasmall Reorganization Energies: Insights from Molecular Symmetry, Aromaticity and Energy Gap, J. Phys. Chem. Lett. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c01199

5254 Jun Yin, Jean-Luc Bredas, Osman M. Bakr, Omar F. Mohammed, Boosting Self-Trapped Emissions in Zero-Dimensional Perovskite Heterostructures, Chem. Mater. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.0c00658

5255 Lu Zeng, Xiao-Fan Wei, Mei-Kun Liang, et al., BeMg9: A tower-like type doped magnesium clusters with high stability, Comput. Mater. Sci., 182, 109795 (2020) https://www.sciencedirect.com/science/article/pii/S092702562030286X

5256 Mehdi Shakourian-Fard, Hamid Reza Ghenaatian, Ganesh Kamath, S. Maryamdokht Taimoory, Unraveling the effect of nitrogen doping on graphene nanoflakes and the adsorption properties of ionic liquids: A DFT study, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220300398

5257 Aibin Zheng, Ming Ren, Yuyan Zhang, et al., A Thioxanthenothioxanthene-based Hole Transporter with 2D Molecular Stacking for Efficient and Thermostable Perovskite Solar Cells, ACS Materials Lett., 2, 691 (2020) https://pubs.acs.org/doi/abs/10.1021/acsmaterialslett.0c00134

5258 Tianyao Zhang, Zhaohui Zhang, Xiaoyan Zhao, et al., Molecular polarizability investigation of polar solvents: water, ethanol, and acetone at terahertz frequencies using terahertz time-domain spectroscopy, Appl. Optics, 59, 4775 (2020) https://www.osapublishing.org/ao/abstract.cfm?uri=ao-59-16-4775

5259 Júlia R. Diniz, José R. Correa, Daniel F. Scalabrini Machado, et al., Indium complex with task-specific ionic liquid ligands: Ligand to ligand charge transfer in the excited state investigation and reliable DFT predictions, J. Lumin. (2020) https://www.sciencedirect.com/science/article/pii/S0022231320305718

5260 I. V. Ananyev, N. A. Bokach, V. Y. Kukushkin, Structure-directing sulfur...metal noncovalent semicoordination bonding, Acta Cryst. B76 (2020) https://scripts.iucr.org/cgi-bin/paper%3Flo5075

5261 Aqeel A. Hussein, Ahmed Al-Yasari, Yumiao Ma, Thermodynamics Control Reactivity of Hypervalent Iodine-Mediated Styrene Hetero- and Homodimerization: Mechanistic Insights, ChemRxiv (2020) https://doi.org/10.26434/chemrxiv.12350879.v3

5262 Arshad Mehmood, Benjamin G. Janesko, Extending the Marcus μ-Scale of Solvent Softness Using Conceptual Density Functional Theory and the Orbital Overlap Distance: Method and Application to Ionic Liquids, J. Solution Chem. (2020) https://link.springer.com/article/10.1007/s10953-020-00973-5

5263 Zhiqian Chen, Ruiling Han, Changping Zhong, Adsorption of fluoroquinolone by carbon nanotubes: a combined experimental and density functional theory study, Chem. Paper (2020) https://link.springer.com/article/10.1007%2Fs11696-020-01204-3

5264 Jie Han, A Quantum Chemical Look at Energy and Charge Transfer in N-Heteropolycycles,PhD thesis of Universität Heidelberg (2020) https://archiv.ub.uni-heidelberg.de/volltextserver/28308/1/Jie%20Han-PhD-thesis.pdf

5265 Greta Colombo Dugoni, Alberto Baggioli, Antonino Famulari, et al., Structural properties of the chelating agent 2,6-bis(1-(3-hydroxypropyl)-1,2,3-triazol-4-yl)pyridine: a combined XRD and DFT structural study, RSC Adv., 10, 19629 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra04142d

5266 Mohammad Ghashghaee, Mehdi Ghambarian, Highly improved carbon dioxide sensitivity and selectivity of black phosphorene sensor by vacancy doping: A quantum chemical perspective, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26265

5267 Yuanqi Wang, Changsheng Zhang, Yi-Lei Zhao, et al., Understand the Specific Regio- and Enantioselectivity of Fluostatin Conjugation in the Post-Biosynthesis, Biomolecules 10, 815 (2020) https://www.mdpi.com/2218-273X/10/6/815

5268 M. Rezaei-Sameti, H. Zanganeh, TD-DFT, NBO, AIM, RDG and Thermodynamic Studies of Interactions of 5-Fluorouracil Drug with Pristine and P-doped Al12N12 Nanocage, Phys. Chem. Res., 8, 811 (2020) http://www.physchemres.org/article_107797_6532320e3ceccbe7e896ab2dec90eb8a.pdf

5269 A. Beta Daniel, D. Aruldhas, I. Hubert Joe, B.S. Arun Sasi, Experimental and computational approach on p-toluenesulfonamide and its derivatives, J. Mol. Struct., 1218, 128503 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020308280

5270 Faizan Ullah, Khurshid Ayub, Tariq Mahmood, Remarkable second and third order nonlinear optical properties of organometallic C6Li6−M3O electrides, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj01670e

5271 Ke Duan, Dan Wang, Ming Yang, et al., Weakly Conjugated Phosphine Oxide Hosts for Efficient Blue Thermally Activated Delayed Fluorescence OLEDs, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c02800

5272 Juan J. Moreno, Shelby L. Hooe, Charles W. Machan, A DFT Study on the Electrocatalytic Reduction of CO2 to CO by a Molecular Chromium Complex, ChemRxiv (2020) https://doi.org/10.26434/chemrxiv.12363356.v1

5273 Lijing Gong, Cheng Ma, Chunping Li, et al., Electronic structure and second-order nonlinear optical properties of linear [3]spirobifluorenylene compounds, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj02454f

5274 Leila Razavi, Heidar Raissi, Hassan Hashemzadeh, Farzaneh Farzad, Molecular Insights into the Loading and Dynamics of Anticancer Drugs on Silicene and Folic acid-conjugated Silicene nanosheets: DFT calculation and MD simulation, J. Biomol. Struct. Dyn. (2020) https://www.tandfonline.com/doi/full/10.1080/07391102.2020.1772881

5275 Lin-Lin Jiang, Jin-Xiu Tang, Yong-Heng Bo, et al., Cytotoxic Secondary Metabolites Isolated from the Marine Alga-Associated Fungus Penicillium chrysogenum LD-201810, Marine Drugs (2020) https://www.mdpi.com/1660-3397/18/5/276

5276 Sheng-Jie Lu, Meng-Yuan Wang, Li-Shun Wu, Yi-Fang Wu, Modification of geometrical and electronic structures of anionic and neutral silicon clusters by double-doped tantalum atoms, Mol. Phys. (2020) https://www.tandfonline.com/doi/full/10.1080/00268976.2020.1770883

5277 Madhuri D. Prabhu, J. Tonannavar Yenagi, Vinayak Kamat, J. Tonannavar, XRD structure and vibrational analysis of DL-β-Leucine, as aided by DFT tetramer model and characterized by NBO, AIM and NCI calculations, J. Mol. Struct., 1218, 128495 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020308206

5278 Steve Scheiner, Rafał Wysokiński, Mariusz Michalczyk, Wiktor Zierkiewicz, Pnicogen Bonds Pairing an Anionic Lewis Acid with Neutral and Anionic Bases, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c03881

5279 Li Zhang, Kaiyun Pan, Xiaoling Zhang, Weiming Sun, Density Functional Theory Calculation Aided Screening of SARS-CoV-2 RNA Polymerase Inhibitors, Hans J. Med. Chem., 8, 35434 (2020) https://image.hanspub.org/Html/4-3070091_35434.htm

5280 Deng Zhao, Hui Liu, Di Zhu, Ming Qin, Effect of O-containing functional groups produced by preoxidation on Zhundong coal gasification, Fuel. Process. Technol., 206, 106480 (2020) https://www.sciencedirect.com/science/article/pii/S0378382020307712

5281 Huihui Yang, Yuxin Chen, The Analysis of Electronic Structure of Al7C Cluster, Adv. Condens. Matter Phys., 9, 35508 (2020) https://image.hanspub.org/Html/3-2590122_35508.htm

5282 Julia R. Shakirova, Zohre Hendi, Daniil D. Zhukovsky, et al., NIR emitting platinum pincer complexes based on the N^N^C ligand containing {benz[4,5]imidazo[1,2-a]pyrazin} aromatic system; synthesis, characterization and photophysical study, Inorg. Chim. Acta (2020) https://www.sciencedirect.com/science/article/pii/S002016932030623X

5283 Keunhong Jeong, Seung Min Woo, Jaeyeon Park, Sungchul Bae, Detection of hydrolyzed plutonium chloride compounds generated by moisture intrusion of pyroprocessing hot cell using density functional theory, J. Radioanal. Nucl. Ch. (2020) https://link.springer.com/article/10.1007/s10967-020-07211-8

5284 Stefano Borocci, Felice Grandinetti, Nico Sanna, Complexes of the noble-gas atoms with unsaturated ions: A theoretical investigation on the exemplary (H2C = NH2+)Ar, Chem. Phys. Lett., 752, 137532 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420304474Chenshu

5285 Dai, Dandan Chen, Jun Zhu, Achieving Adaptive Aromaticity in Cyclo[10]carbon by Screening Cyclo[n]carbon (n = 8‐24), Chem. Asian. J. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.202000528

5286 Xiaosong Cao, Zhanxiang Chen, Shaolong Gong, et al., Designing Versatile Sulfoximine as Accepting Unit to Regulate the Photophysical Properties of TADF Emitters towards High-performance OLEDs, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720317769

5287 Feride Akman, Noureddine Issaoui, Aleksandr S. Kazachenko, Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses, J. Mol. Model., 26, 161 (2020) https://link.springer.com/article/10.1007/s00894-020-04423-3

5288 Kan Zhan, Ziyi Li, Jun Chen, et al., Tannic acid modified single nanopore with multivalent metal ions recognition and ultra-trace level detection, nanotoday, 33, 100868 (2020) https://www.sciencedirect.com/science/article/abs/pii/S1748013220300372

5289 Yaogang Zhang, Xi Yu, Guangjun Tian, Yanying Zhu, First-Principles Study on the Structure and Optical Spectroscopy of the Redox-Active Center of Blue Copper Proteins, Chem. Phys. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0301010420306133

5290 Wenqi Qu, Fenghua Shen, Hongxiao Zu, et al., DFT studies of adsorption and interactions between selenium species and mercury on activated carbon, Energy Fuels (2020) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.0c00759

5291 Longfei Zhao, Lili Rong, Jiaping Xu, et al., Sorption of five organic compounds by polar and nonpolar microplastics, Chemosphere, 257, 127206 (2020) https://www.sciencedirect.com/science/article/pii/S0045653520313990

5292 Gangqiang Yu, Mingli Mu, Juan Li, et al., Imidazolium-based Ionic Liquids Introduced into π-electron Donors: Highly Efficient Toluene Capture, ACS Sustainable Chem. Eng. (2020) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c02273

5293 Alan Leone de Araujo Oliveira, Mônica de Abreu Silva, Fernando Pirani, et al., Hydrogen sulphide H2S and noble gases (Ng = He, Ne, Ar, Kr, Xe, Rn) complexes: A theoretical study of their dynamics, spectroscopy, and interactions, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26266

5294 Антон В. Лукашенко, Дмитрий В. Осипов, Виталий А. Осянин, Юрий Н. Климочкин, α-Функционализированные N,S-ацетали кетенов как двухуглеродные синтоны в реакции с 1,2-нафтохинон-1-метидом. Синтез 3-амино-1Н-бензо[f]хроменов, Химия гетероциклических соединений, 56, 521 (2020) http://osi131.osi.lv/index.php/hgs/article/download/5609/3748

5295 Lixia Kang, Suhong Huo, Lingpeng Meng, Xiaoyan Li, Reaction Mechanism and Kinetics study on Addition of CCl4 to 1‐hexene Catalyzed by Mo‐Mo Quintuply‐bond, Appl. Organomet. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.5726

5296 Ting Qi, Zhou Huang, Hong Xie, et al., Cooperative interaction of sodium and chlorine ions with β-cellobiose in aqueous solution from quantum mechanics and molecular dynamics, Cellulose (2020) https://link.springer.com/article/10.1007%2Fs10570-020-03258-8

5297 Yanling Huang, Shaoze Zhang, Zhijian Xu, Honglai Liu, Yunxiang Lu, Preorganization-enhanced halogen bonding via intramolecular hydrogen bonding: a theoretical study, Struct. Chem. (2020) https://link.springer.com/article/10.1007%2Fs11224-020-01559-z

5298 Peng Li, Wenxia Niu, Jizhou Wu, et al., Ab initio predictions for the reaction mechanism and orbital topological properties of the formation of Neptunimine, Plutonimine, and its side products, J. Mol. Model., 26, 163 (2020) https://link.springer.com/article/10.1007/s00894-020-04424-2

5299 K. Rajalakshmi, M. Vetrivel, NBO AND TOPOLOGY (MESP,ELF,LOL) ANALYSIS OF 2-HYDROXYPROPANAMIDE, Int. J. Adv. Sci. Res. Eng. Trends (2020) http://ijasret.com/VolumeArticles/FullTextPDF/404_9.NBO_AND_TOPOLOGY_(MESP,_ELF,_LOL)_ANALYSIS_OF.pdf

5300 Anton V. Lukashenko, Dmitry V. Osipov, Vitaly А. Osyanin, Yuri N. Klimochkin, α-Functionalized ketene N,S-acetals as two-carbon synthons in the reaction with 1,2-naphthoquinone 1-methide. Synthesis of 3-amino-1H-benzo[f]chromenes, Chem. Heterocycl. Com. (2020) https://link.springer.com/article/10.1007%2Fs10593-020-02694-5

5301 Bing Wang, Guo-Yi Cui, Zhuo Li, et al., Novel axial substituted subphthalocyanines and their TiO2 nanocomposites: synthesis, structure, theoretical calculation and their photocatalytic properties, Mater. Today Commun. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2352492820322753

5302 Qing-Yu Yang, You-Ming Zhang, Xiao-Qiang Ma, et al., A pillar[5]arene-based fluorescent sensor for sensitive detection of L-Met through a dual-site collaborative mechanism, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520305485

5303 Paola Peluso, Barbara Sechi, Giancarlo Lai, et al., Comparative enantioseparation of chiral 4,4’-bipyridine derivatives on coated and immobilized amylose-based chiral stationary phases, J. Chromatogr. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S0021967320305811

5304 Zohre Hasanzade, Heidar Raissi, Molecular mechanism for the encapsulation of the Doxorubicin in the cucurbit[n]urils cavity and the effects of diameter, protonation on loading and releasing of the anticancer drug: Mixed quantum mechanical/ molecular dynamics simulations, Comput. Meth. Prog. Bio. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0169260720307665

5305 Yan-Xia Han, Chao Kong, Pen-Ji Yan, Mechanism of hydrogen generation on stable Mo-edge of 2H-MoS2 in water from density functional theory, Theor. Chem. Acc., 139, 98 (2020) https://link.springer.com/article/10.1007/s00214-020-02614-y

5306 Zhongbo Zhang, Wei Sun, Huanxiang Zhang, et al., Butterfly‐like Tetraazaacenequinodimethane Derivatives: Synthesis, Structure and Halochromic Properties, Chem. Asian J. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.202000587

5307 Gong Zhang, Jiaxing Zhang, Yuefei Wang, et al., Self-assembly of Multifunctional Hydrogels with Polyoxometalates Helical Arrays Using Nematic Peptide Liquid Crystal Template, J. Colloid Interf. Sci. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0021979720307323

5308 Wanjia Zhang, Zhitao Feng, Happy Mulenga, et al., Synthesis of a novel collector based on selective nitrogen coordination for improved separation of galena and sphalerite against pyrite, Chem. Eng. Sci. (2020) https://www.sciencedirect.com/science/article/pii/S0009250920303924

5309 Fengxiao Hou, Jing Jin, Dunyu Liu, et al., Understanding the interaction mechanism of char and CaSO4 oxygen carrier in chemical-looping combustion: semi-empirical tight binding method calculation and grand canonical Monte Carlo simulation, Energy Fuels (2020) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.0c01030

5310 R. Behjatmanesh-Ardakani, A. Heydari, Molecular and dissociative adsorption of tetrachlorodibenzodioxin on M-doped graphenes (M = B, Al, N, P): pure DFT and DFT + VdW calculations, J. Mol. Model., 26, 164 (2020) https://link.springer.com/article/10.1007%2Fs00894-020-04387-4

5311 Chuang Yao, Yezi Yang, Yi Yu, et al., How stable and powerful can metal cyclo-pentazolate salts achieve? An answer through theoretical crystal design, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c00574

5312 Alberto Gutiérrez, Rafael Alcalde, Mert Atilhan, Santiago Aparicio, Insights on Betaine + Lactic Acid Deep Eutectic Solvent, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c00762

5313 Ruisheng Zhao, Zizhong Liu, Xiang Zhao, How to Stabilize a Heptagon-Containing C80 Cage by Endohedral Derivation, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00394

5314 Ranjini Sarkar, Tarun Kumar Kundu, Hydrogen bond interactions of hydrated aluminum nitrate with PVDF , PVDF‐TrFE, and PVDF‐HFP: A density functional theory‐based illustration, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26278

5315 Yangqiu Liu, Xin Yue, Longfei Li, et al., Asymmetric Induction with a Chiral Amine Catalyzed by a Ru-PNP Pincer Complex: Insight from Theoretical Investigation, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00823

5316 Wei-Wei Yan, Zhi-Min Zong, Zhi-Xin Li, et al., Effective Separation and Purification of Nitrogen-Containing Aromatics from the Light Portion of a High-Temperature Coal Tar Using Choline Chloride and Malonic Acid: Experimental and Molecular Dynamics Simulation, ACS Sustainable Chem. Eng. (2020) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c02369

5317 Dan Hou, Ji-Tai Yang, Yu Zhai, et al., Analytic intermolecular potential energy surface and first-principles prediction of the rotational profiles for a symmetric top ion-atom complex: A case study of H3O+–Ar, J. Chem. Phys., 152, 214302 (2020) https://aip.scitation.org/doi/full/10.1063/5.0007691

5318 Anatoly D.Kuimova, Christina S.Beckera, Igor P.Koskin, et al., 2-((9H-fluoren-9-ylidene)methyl)pyridine as a new functional block for aggregation induced emissive and stimuli-responsive materials, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/abs/pii/S0143720820307439

5319 TAHEREH TONDRO, HOSSEIN ROOHI, Substituent effects on the halogen and pnictogen bonds characteristics in ternary complexes 4-YPhNH2···PH2F···ClX (Y = H, F, CN, CHO, NH2, CH3, NO2 and OCH3, and X = F, OH, CN, NC, FCC and NO2): A theoretical study, J. Chem. Sci., 132, 18 (2020) https://www.ias.ac.in/public/Volumes/jcsc/132/00/0018.pdf

5320 Navid Salehi, Ladan Edjlali, Esmail Vessally, et al., Nan@Tetracyanoethylene (n=1-4) systems: Sodium salt vs Sodium electride, Chem. Rev. Lett. (2020) http://www.chemrevlett.com/article_107317_518b106969b40317c768ba6624c2c24a.pdf

5321 Zhiyan Ma, Yufeng Bai, Lixia Wang, et al., New boron-capped cage manganese(II) complex with terminal thiophene-2-carboxaldehyde groups: Crystal structure and density functional theory investigation for electron transfer, J. Mol. Struct., 1219, 128481 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020308061

5322 Omklsoum M. Rahma, Hongshan Chen, Structure, stability and bonding features of AlnSim clusters, Theor. Chem. Acc., 139, 103 (2020) https://link.springer.com/article/10.1007/s00214-020-02616-w

5323 Chao Yang, Yadong Gao, Songlin Bai, et al., Chemoselective Cross-coupling of gem-Borazirconocene Alkanes with Aryl Halides, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c03821

5324 Saied M.Soliman, Matti Haukka, Hessa H.Al-Rasheed, Ayman El-Faham, Molecular and supramolecular structures of self-assembled Cu(II) and Co(II) complexes with 4,4’-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine-2,4-diyl]dimorpholine ligand, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020309091

5325 Steve Scheiner, Coordination of a Central Atom by Multiple Intramolecular Pnicogen Bonds, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01177

5326 Tristan Maxson, Almaz S. Jalilov, Matthias Zeller, Sergiy Rosokha, Halogen bonding between anions: association of anion‐radicals of tetraiodo‐p‐benzoquinone with iodide anions, Angew. Chem. Int. Ed. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202004384

5327 Chaoxian Yan, Fang-Ling Yang, Ka Lu, et al., Semipinacol rearrangement of vinylogous α-ketol cocatalyzed by cinchona-based primary amine and N-Boc-phenylglycines: Mechanisms, roles of catalysts and origin of enantioselectivity , Org. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qo/d0qo00506a

5328 Zhongxin Fu, Xianming Guo, Yupan Li, Juan Li, Computational Study of Catalyst-Controlled Regiodivergent Pathways in Hydroboration of 1,3-Dienes: Mechanism and Origin of Regioselectivity, Org. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qo/d0qo00479k

5329 R. Vijayakumar, V. Balachandran, Quantum Chemical Analysisand Molecular Docking Study of (2E)-1-(Anthracene-9-yl)-3-(4-chlorophenyl)prop-2-en-1-one, J. Inform. Comput. Sci., 10, 262 (2020) http://www.joics.org/gallery/ics-3509%20-%201.pdf

5330 Mario Öeren, Peter J. Walton, Peter A. Hunt, et al., Predicting Reactivity to Drug Metabolism: Beyond P450s – Modelling FMOs and UGTs, Optibrium (2020) https://www.optibrium.com/downloads/Predicting%20Reactivity%20FMOs%20UGTs%20-%20preprint.pdf

5331 Yu‐Hao Shi, Fei Wang, Ming‐Yue Sui, et al., Distinctly Diverse PLQY and Inverse Solid‐State Luminescent Properties in Structure‐Similar Diphenyl Sulfone TADF Molecules: A Role of C─C, Adv. Theory Simul. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202000037

5332 Zeyu Liu, Ziqi Tian, Tian Lu, Shugui Hua, Theoretical Framework of 1,3-Thiazolium-5-Thiolates Mesoionic Compounds: Exploring the Nature of Photophysical Property and Molecular Nonlinearity, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/10.1021/acs.jpca.0c03166

5333 Chun-Shuai Cao, Jingzhen Wang, Xiaoyong Yu, et al., Photodegradation of Seven Bisphenol Analogues by Bi5O7I/UiO-67 Heterojunction: Relationship between the Chemical Structures and Removal Efficiency, Appl. Catal. B (2020) https://www.sciencedirect.com/science/article/abs/pii/S0926337320306378

5334 Shaojie Wu, Le Qi, Yinghui Ren, Haixia Ma, 1,2,4-triazole-3-thione Schiff bases compounds: Crystal structure, hirshfeld surface analysis, DFT studies and biological evaluation, J. Mol. Struct., 1219, 128591 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020309169

5335 Mojtaba Alipour, Kimia Kargar, Anionic behavior and single‐molecule crystal in fullerene confinements: A contribution from DFT energy decomposition and cooperativity analyses, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26362

5336 Wei Wu, Xiaowen Chen, Yi Zhong, et al., Role of sodium sulfate in low add-on pad-cure-steam reactive dyeing process, Journal of Textile Research, 41, 85 (2020) http://www.fzxb.org.cn/CN/abstract/abstract10921.shtml

5337 Zhijie xu, Shaolei Gao, Xiaoqing Lu, et al., Theoretical analysis on absorption spectrum, electronic structure, excitation, and intramolecular electron transfer of D-A'-π-A porphyrin dyes for dye-sensitized solar cells, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp01664k/

5338 Veerapandian Ponnuchamy, A theoretical investigation of different point charges combined with GAFF and OPLS-AA for acetic anhydride, Chem. Phys. Lett., 754, 137707 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420306229

5339 Snezana Radisavljevic, Ana Dekovic Kesic, Dusan Cocic, et al., Studies of the stability, nucleophilic substitution reactions, DNA/BSA interactions, cytotoxic activity, DFT and molecular docking of some tetra- and penta-coordinated gold(III) complexes, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj02037k/

5340 Qi Sun, Pengcheng Wang, Qiuhan Lin, Ming Lu, All-nitrogen ions based compounds as energetic oxidizers: A theoretical study on [N5+][NO3-], [N5+][N(NO2)2-], [NO2+][N5-] and NO2-N3, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj01441a/

5341 Nilgün Şen, Hayrettin Dursun, Karl S.Hope, et al., Towards low-impact-sensitivity through crystal engineering: New energetic co-crystals formed between Picric acid, Trinitrotoluene and 9-Vinylanthracene, J. Mol. Struct., 1219, 128614 (2020) https://www.sciencedirect.com/science/article/abs/pii/S002228602030939X

5342 Hong Chen, Xianzhen Xu, Shida Gong, et al., A comparison of ether- and alkyl-imidazolium-based ionic liquids diluted with CH3CN: A combined FTIR and DFT study, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S016773222031669X

5343 İskender Muz, Mustafa Kurban, Electronic structures and bonding of graphdiyne and its BN analogs: Transition from quasi-planar to planar sheets, J. Alloy. Compd. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0925838820323513

5344 Zhengyang Gao, Mingliang Zhao, Ge Yan, et al., Identifying the active sites of carbonaceous surface for the adsorption of gaseous arsenic trioxide: A theoretical study, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720319288

5345 Chen Li, Na Mi, Zhanghao Chen, Cheng Gu, Photodegradation of Hexafluoropropylene Oxide Trimer Acid under UV Irradiation, J. Environ. Sci., 97, 132 (2020) https://www.sciencedirect.com/science/article/pii/S100107422030200X

5346 Ianatul Khoiroh, Sze Ying Lee, Mohsen Pirdashti, Ming-Jer Lee, Insight into structural properties of polyethylene glycol monolaurate in water and alcohols from molecular dynamics studies, RSC Adv., 10, 21760 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/c9ra09688d

5347 Bidyut Das, Ankur Kanti Guha, Abdul Wahab, Crystal structure and homopolar dihydrogen interactions in propano‐bridged indigo, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4096

5348 Rodrigo D. Tosso, Oscar Parravicini, M. Natalia C. Zarycz, et al., Conformational and electronic study of dopamine interacting with the D2 dopamine receptor, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26361

5349 Jianzhe Ma, Mingzhu Xia, Sidi Zhu, Fengyun Wang, et al., A new alendronate doped HAP nanomaterial for Pb2+, Cu2+ and Cd2+ effect absorption, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/pii/S0304389420311328

5350 Kai Wen, Yuchen Bai, Yujie Wei, et al., Influence of Small Molecule Property on Antibody Response, Arxiv (2020) https://arxiv.org/ftp/arxiv/papers/2006/2006.06215.pdf

5351 Naveen Kosar, Kiran Shehzadi, KhurshidAyub, Tariq Mahmood, Nonlinear optical response of sodium based superalkalis decorated graphdiyne surface; a DFT study, Optik (2020) https://www.sciencedirect.com/science/article/pii/S003040262030869X

5352 I.K. Petrushenko, A.I. Tsar'kova, K.B.Petrushenko, Hydrogen adsorption on BN-embedded tetrabenzopentacene as a promising nanoflake for energy storage: Theoretical insights, Diamond Relat. Mater., 108, 107968 (2020) https://www.sciencedirect.com/science/article/pii/S0925963520305215

5353 Jamal Lasri, Hessa H. Al-Rasheed, Ayman El-Faham, et al., Synthesis, structure and in vitro anticancer activity of Pd(II) complexes of mono- and bis-pyrazolyl-s-triazine ligands, Polyhedron, 187, 114665 (2020) https://www.sciencedirect.com/science/article/pii/S0277538720303223

5354 Yan-Zhen Zheng, Hong Chen, YuZhou, et al., Microscopic properties of two 1-(2′-hydroxylethyl)-3-methylimidazolium-based ionic liquids and methanol mixtures, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220309788

5355 Dongyoung Lee, Woojin Go, Jungmin Oh, et al., Thermodynamic inhibition effects of an ionic liquid (choline chloride), a naturally derived substance (urea), and their mixture (deep eutectic solvent) on CH4 hydrates, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/pii/S1385894720319586

5356 Zhimei Tian, Chongfu Song, Chang Wang, et al., Structures and properties of [Ag(Ag2S)n]+ clusters with n = 1–9: a density functional theory study, J. Nanopart. Res., 22, 161 (2020) https://link.springer.com/article/10.1007/s11051-020-04880-0

5357 Nina N. Chipanina, Larisa P. Oznobikhina, Irina V.Sterkhova, et al., New oxyalkyl derivatives of trifluoromethanesulfonamide: Dynamic rivalry between different types of chain and cyclic associates in different phase states, J. Mol. Struct., 1219, 128534 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020308590

5358 Toby J. Blundell, Laurence J. Taylor, Andrew J. Valentine, et al., A transition metal–gallium cluster formedviainsertion of ''GaI'', Chem. Commun. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/CC/D0CC03559A

5359 Goutam Dey, Abhijit Chakraborty, Tautomers of homophthalic anhydride in the ground and excited electronic states: analysis through energy, hardness and vibrational signatures, J. Mol. Model., 26, 173 (2020) https://link.springer.com/article/10.1007/s00894-020-04411-7

5360 ehsan shakerzadeh, Long Van Duong, Elham Tahmasebi, et al., The teetotum cluster Li2FeB14 and its possible use for constructing boron nanowires, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp02046j/

5361 Alexander S. Mikherdov, Alexander S. Novikov, Vadim P. Boyarskiy, et al., The halogen bond with isocyano carbon reduces isocyanide odor, Nat. Commun., 11, 2921 (2020) https://www.nature.com/articles/s41467-020-16748-x

5362 Chenggang Li, Weiguang Chen, Yingqi Cui, et al., Structures, stabilities and electronic properties of the bimetal V2-doped Sin (n = 1–10) clusters: a density functional investigation, Eur. Phys. J. D, 74, 111 (2020) https://link.springer.com/article/10.1140%2Fepjd%2Fe2020-10055-2

5363 Lina Hao, Jinpeng Wang, Diandian Zhai, et al., Theoretical Study on CL-20-Based Cocrystal Energetic Compounds in an External Electric Field, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01643

5364 Yan Huang, Qian Zhang, Le-Wu Zhan, et al., Theoretical investigation of nitrogen-rich high-energy-density materials based on furazan substituted s-triazine, J. Mol. Model., 26, 175 (2020) https://link.springer.com/article/10.1007/s00894-020-04414-4

5365 Krishnan Sarojini Devia, Palaniappan Subramani, Namadevan Sundaraganesan, et al., Investigation on spectra (UV–Vis, vibrational, NMR, HRMS), electronic structure (DFT calculations), molecular docking and antidiabetic activity of N-((benzo[d]thiazol-2-ylthio)methyl)-N-cyclohexylcyclohexanamine – A Mannich base, J. Mol. Struct., 1219, 128604 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020309297

5366 Arezoo Goli, Heshmatollah Alinezhad, Masoud Darvish Ganji, Theoretical insights into the performance of graphene derivatives, h-BN and BNC heterostructures in the adsorption and elimination of atrazine: An all-electron DFT study, Diamond Relat. Mater., 108, 107967 (2020) https://www.sciencedirect.com/science/article/pii/S0925963520305203
5367 Qing Li, Yu-He Kan, Hong-Liang Xu, Zhong-Min Su, Hydrogen Migration-Triggered Diradicaloid Singlet-Fission Switch, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c02778

5368 Hanhui Zhang, Wenjin Cao, Qinqin Yuan, et al., Spectroscopic Evidence for Intact Carbonic Acid Stabilized by Halide Anions in the Gas Phase, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp02338h

5369 Jinjie Xue, Xingping Guo, Xingbao Wang, Yafeng Xiao, Density functional theory studies on cytosine analogues for inducing double-proton transfer with guanine, Sci. Rep., 10, 9671 (2020) https://www.nature.com/articles/s41598-020-66530-8

5370 Yutai Qi, Yi Wang, Zhe Tang, et al., Theoretical study on the ESIPT of fluorescent probe molecules N-(2-(4-(dimethylamino)phenyl)-3-hydroxy-4-oxo-4 h -chromen-6-yl) butyramide in different solvents, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732219369934

5371 Shuyue Wen, Yongli Shen, Xiaorong Ma, et al., Long-lasting Direct Capture of Xylene from Air Using Covalent-Triazine Frameworks through Multiple C-H…π Weak Interactions, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720320167

5372 Sofian Gatfaoui, Abir Sagaama, NoureddineIssaoui, et al., Synthesis, experimental, theoretical study and molecular docking of 1-ethylpiperazine-1,4-diium bis(nitrate), Solid State Sci. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1293255820306889

5373 Sidra Khan, Hasnain Sajid, Khurshid Ayub, Tariq Mahmood, High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1093326320304472

5374 Tariq A.Altalhi, Mohamed M. Ibrahim, Adil A.Gobouri, Hamdy S. El-Sheshtawy, Exploring non-covalent interactions for metformin-thyroid hormones stabilization: Structure, Hirshfeld atomic charges and solvent effect, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732219362932

5375 Md. Motin Seikh, Prasanta Bandyopadhyay, Components of the Interaction Energy of Odd-electron Halogen Bond: An ab Initio Study, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp02619k

5376 Xun Tang, Lin-Song Cui, Hong-Cheng Li, et al., Highly efficient luminescence from space-confined charge-transfer emitters, Nat. Mater. (2020) https://www.nature.com/articles/s41563-020-0710-z

5377 Jiarong Wang, Baoping Ling, Peng Liu, et al., Density Functional Theory Study on the Mechanism of Iridium-Catalyzed Benzylamine ortho C–H Alkenylation with Ethyl Acrylate, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01587

5378 Mahima Sneha, Luke Lewis-Borrell, Darya Shchepanovska, et al., Solvent-dependent photochemical dynamics of a phenoxazine-based photoredox catalyst, Zeitschrift für Physikalische Chemie (2020) https://www.degruyter.com/view/journals/zpch/ahead-of-print/article-10.1515-zpch-2020-1624/article-10.1515-zpch-2020-1624.xml

5379 Shaik Jaheer Basha, S.P.Vijaya Chamundeeswari, Quantum computational, spectroscopic and molecular docking studies of 5,5-dimethylhydantoin and its bromine and chlorine derivatives, Chem. Data Collec. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2405830020301683

5380 Zhen-Long Tu, Zhi-Ping Yan, Xiao Liang, et al., Axially Chiral Biphenyl Compound-Based ThermallyActivated Delayed Fluorescent Materials forHigh-Performance Circularly Polarized OrganicLight-Emitting Diodes, Adv. Sci. (2020) https://onlinelibrary.wiley.com/doi/pdf/10.1002/advs.202000804

5381 Jing‐Xuan Zhang, Fu Kit Sheong, Zhengyu Lu, et al., Unexpected electronic behavior of organic azide and metal‐carbyne in their 1,3‐dipolar cycloaddition reaction, Chin. J. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202000216

5382 Sheng-Jie Lu, Yi-Fang Wu, The aromatic fullerene-like silicon cage with 12 Si5 pentagons stabilized by a V3 unit, Theor. Chem. Acc., 139, 116 (2020) https://link.springer.com/article/10.1007/s00214-020-02636-6

5383 Ilya N. Klyukin, Alexander S. Novikov, Andrey P. Zhdanov, et al., Theoretical study of closo-borate derivatives of general type [BnHn-1COR]2– (n = 6, 10, 12; R = H, CH3, NH2, OH, OCH3) – borylated analogue of organic carbonyl compounds, Polyhedron (2020) https://www.sciencedirect.com/science/article/abs/pii/S0277538720303399

5384 Meili Liu, Hongwei Tan, Guangju Chen, Mechanistic insights of adenine promoted activity of low-molecule tyrosine phosphatase: An ONIOM study, Chem. Phys. Lett., 754, 137719 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420306345

5385 Gautomi Gogoi, Labanya Bhattacharya, Shohidur Rahman, et al., New Donor-Acceptor-Donor type of organic semiconductors based on the regioisomers of diketopyrrolopyrroles: A DFT study, Mater. Today Commun. (2020) https://www.sciencedirect.com/science/article/pii/S2352492820323758?via%3Dihub

5386 Guocai Tian, Weizhong Zhou, Theoretical Study of the Structure and Property of Ionic Liquids as Corrosion Inhibitor, in Density Functional Theory Calculations (2020) https://www.intechopen.com/online-first/theoretical-study-of-the-structure-and-property-of-ionic-liquids-as-corrosion-inhibitor

5387 Deng Zhao, HuiLiu Peng, Cheng Lu, et al., A DFT study of the mechanism of H transfer during steam gasification, Combust. Flame, 219, 327 (2020) https://www.sciencedirect.com/science/article/pii/S0010218020302157

5388 Jinzhong Yang, Yufei Yang, Zhen Xie, et al., Ca2+ mediated mechanism of octa-brominated dioxin/furan formation via BDE-209 thermolysis: Introducing the Mayer bond order difference, J. Harzard. Mater., 400, 123229 (2020) https://www.sciencedirect.com/science/article/pii/S0304389420312188

5389 Luana M. Sousa, Diesley M. S. Araújo, Katia M. Oliveira, et al., Synthesis, spectroscopic characterization and computational study of Ru(II)/DMSO complexes with monocoordinated carbazate ligands, J. Coord. Chem. (2020) https://www.tandfonline.com/doi/abs/10.1080/00958972.2020.1777286

5390 Wei-Hao Chen, Chen-Wei Huang, Bo-Han Wu, et al., Study of Electronic and Vibrational Structures of Reduced, Neutral, and Oxidized Ni3(dpa)4X2 Using Density Functional Theory and Raman Spectroscopy, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01844

5391 Qiong Wu, Gaojie Yan, Mingquan Li, et al., Density functional theory studies of effects of boron replacement on the structure and property of RDX and HMX, J. Chin. Chem. Soc. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.201900399

5392 Anton V. Kuzmin, Bagrat A. Shainyan, Single Si-Doped Graphene as a Catalyst in Oxygen Reduction Reactions: An In Silico Study, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01303

5393 Xiao-Ling Zhang, Li Zhang, Jing-Hua Chen, et al., On the Interaction between Superatom Al12Be and DNA Nucleobases/Base Pairs: Bonding Nature and Potential Applications in O2 Activation and CO Oxidation, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01375

5394 Yu Zhou, Xianzhen Xu, Zonghua Wang, et al., The Effect of Introducing an Ether Group into an Imidazolium-based Ionic Liquid on the Binary Mixtures with DMSO, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp01568g

5395 Edinilton Muniz Carvalho, Lisa A. Ridnour, Florêncio Sousa Gouveia Júnior, et al., A divergent mode of activation of a nitrosyl iron complex with unusual antiangiogenic activity, J. Inorg. Biochem. (2020) https://www.sciencedirect.com/science/article/pii/S0162013420301616

5396 Abir Sagaama, Olfa Noureddine, Silvia Antonia Brandán, et al., Molecular docking studies, structural and spectroscopic properties of monomeric and dimeric species of benzofuran-carboxylic acids derivatives: DFT calculations and biological activities, Comput. Biol. Chem. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1476927120302395

5397 Zan Zhang, Tian Lu, Luyang Ding, et al., Cooperativity effects between regium-bonding and pnicogen-bonding interactions in ternary MF···PH3O···MF (M = Cu, Ag, Au): an ab initio study, Mol. Phys. (2020) https://www.tandfonline.com/doi/full/10.1080/00268976.2020.1784478
5398 Yuan Li, Xue-Wen Fan, Rong-Lin Zhong, et al., Interesting spin state properties of iron(II) polypyridine complexes substituted by fluorine: A theoretical study, Org. Elect. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1566119920302706

5399 Adam Kubas, Characterization of charge transfer excited states in [2Fe–2S] iron–sulfur clusters using conventional configuration interaction techniques, Theor. Chem. Acc., 139, 120 (2020) https://link.springer.com/article/10.1007/s00214-020-02635-7

5400 Yongli He, He Zhang, Meifang Lv, The strategy for improving the stability of nitroform derivatives—high-energetic oxidant based on hexanitroethane, J. Mol. Model., 26, 181 (2020) https://link.springer.com/article/10.1007/s00894-020-04451-z

5401 Dandan Chen, Yuhao Dou, Qin Tang, et al., New Insight on the Combined Effects of Hydrothermal Treatment and FeSO4/Ca(ClO)2 Oxidation for Sludge Dewaterability Improvement: Moisture Distribution and Noncovalent Interaction Calculation, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c00995

5402 Yuchen Zhang, Yuying Ma, Kai Zhang, et al., Solid-state effect on luminescent properties of thermally activated delayed fluorescence molecule with aggregation induced emission: A theoretical perspective, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520306132

5403 Xiao-Bo Li, Qun-Yan Wu, Cong-Zhi Wang, et al., Theoretical study on structures of Am(III) carbonate complexes, J. Radioanal. Nuc. Chem. (2020) https://link.springer.com/article/10.1007/s10967-020-07254-x

5404 Shan Jiao, Si Yang, Xiuping Meng, Chengkun Wang, One step synthesis of red-emitting fluorescence turn-on probe for nitroreductase and its application to bacterial detection and oral cancer cell imaging, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520306168

5405 Yuting Liang, Jiayi Li, Yaoyu He, Zhi Jiang, Wenfeng Shangguan, Catalytic oxidation of dimethyl phthalate over titania-supported noble metal catalysts, J. Hazard. Mater. (2020) https://www.sciencedirect.com/science/article/pii/S0304389420312632

5406 Mohammad Khavani, Mohammad Izadyar, Mohammad Reza Housaindokht, The effects of amino acid sequence and solvent polarity on the self-assembling of cyclic peptide nanotubes and molecular channel formation inside the lipid bilayer, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220319310

5407 José Diego Fernandes, Wallance Moreira Pazin, Wagner Costa Macedo, et al., Perylene derivative films: Emission from higher singlet excited state, J. Lumin (2020) https://www.sciencedirect.com/science/article/pii/S0022231319320940

5408 Ruijing Wang, Qingzhong Li, Steve Scheiner, Complexes of HArF and AuX (X = F, Cl, Br, I). Comparison of H‐bonds, halogen bonds, F‐shared bonds and covalent bonds, Appl. Organomet. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.5891

5409 Beatrice Berti, Marco Bortoluzzi, Cristiana Cesari, et al., Bimetallic Fe–Ir and Trimetallic Fe–Ir–Au Carbonyl Clusters Containing Hydride and/or Phosphine Ligands: Syntheses, Structures and DFT Studies, J. Clust. Sci. (2020) https://link.springer.com/article/10.1007/s10876-020-01839-y

5410 Qingqing Kong, Xin Lei, Xinran Zhang, et al., The role of chlorine oxide radical (ClO•) in the degradation of polychoro-1,3-butadienes in UV/chlorine treatment: Kinetics and mechanisms, Water Res. (2020) https://www.sciencedirect.com/science/article/pii/S0043135420305935

5411 Hiroaki Murayama, Yoshito Heike, Kosuke Higashida, et al., Iridium‐Catalyzed Enantioselective Transfer Hydrogenation of Ketones Controlled by Alcohol Hydrogen‐Bonding and sp3‐C–H Noncovalent Interactions, Adv. Synth. Catal. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/adsc.202000615

5412 M. Venkateshan, M. Muthu, J. Suresh, R. Ranjith Kumar, Azafluorene derivatives as inhibitors of SARS CoV-2 RdRp: Synthesis, physicochemical, quantum chemical, modeling and molecular docking analysis, J. Mol. Struct., 1220, 128741 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020310668
5413 M. M. Fizer, O. I. Fizer, M. V. Slivka, V. G. Lendel, ТЕОРЕТИЧНЕ ДОСЛІДЖЕННЯ ВПЛИВУ АМІНО- ТА МЕРКАПТО-ГРУП НА АРОМАТИЧНІСТЬ ЯДРА 1,2,4-ТРИАЗОЛУ, Sci. Bull. Uzhh. Univ. Ser. Chem. (2020) http://visnyk-khim.uzhnu.edu.ua/article/view/206025

5414 Yu Zhao, Songsong Liu, Qingtian Meng, YuzhiSong, Investigation of excited state proton transfer mechanism for 2-(benzo[d]thiazol-2-yl)naphthalene-1,3-diol in different solvents, Chem. Phys., 538, 110914 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0301010420305735

5415 Lei Zhang, Guo‐Hong Tao, Chun‐Mei Xu, et al, Self‐Assembled Biomimetic Capsules for Self‐Preservation, Small (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202000930

5416 M. Venkateshan, M. Muthu, J. Suresh, R. Ranjith Kumar, Azaphenantherene derivatives as inhibitor of SARS CoV-2 Mpro: Synthesis, Physicochemical, Quantum chemical and Molecular docking analysis, Chem. Data Collec. (2020) https://www.sciencedirect.com/science/article/pii/S2405830020301774

5417 Parisa Nematollahi, Erik C.Neyts, Direct oxidation of methane to methanol on Co embedded N-doped graphene: comparing the role of N2O and O2 as oxidants, Appl. Catal. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S0926860X20303094

5418 Nivedita Acharjee, Unravelling the regio- and stereoselective synthesis of bicyclic N,O-nucleoside analogues within the molecular electron density theory perspective, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01569-x

5419 Tanmoy Saha, Soumen Singha, Sanjay Kumar, Saurabh Das, Spectroscopy driven DFT computation for a structure of the monomeric Cu2+-Curcumin complex and thermodynamics driven evaluation of its binding to DNA: Pseudo-binding of Curcumin to DNA, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020310577

5420 Braden Michael Weight, Inspection of Excited State Properties in Defected Carbon Nanotubes from Multiple Exciton Generation to Defect-defect Interactions, MSc thesis of North Dakota State University (2020) https://search.proquest.com/docview/2409588607

5421 Гусейнов Абдул-Аким Демирович, Novel perampanel-like AMPA receptor antagonists: molecular modelling and design, MSc thesis of Moscow State University (2020) https://www.researchgate.net/profile/Abdul_Akim_Guseynov/publication/342010772_MSc_thesis_in_Russian_Novel_perampanel-like_AMPA_receptor_antagonists_molecular_modelling_and_design/links/5ede5c3c92851cf138698473/MSc-thesis-in-Russian-Novel-perampanel-like-AMPA-receptor-antagonists-molecular-modelling-and-design.pdf

5422 VINÍCIUS HENRIQUE DA CRUZ NASCIMENTO, ESTUDO COMPUTACIONAL DA INTERAÇÃO DO GRAFENO COM GASES DO EFEITO ESTUFA, Bachelor thesis of UNIVERSIDADE FEDERAL DA PARAÍBA (2020) https://repositorio.ufpb.br/jspui/bitstream/123456789/17721/1/VHCN26062020-MQ045.pdf

5423 Celina Sikorska, Nicola Gaston, Modified Lennard‐Jones potentials for nanoscale atoms, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26368

5424 Francisco Wagner Q., Almeida-Neto, Leonardo P.da Silva, et al., Characterization of the structural, spectroscopic, nonlinear optical, electronic properties and antioxidant activity of the N-{4’-[(E)-3-(Fluorophenyl)-1-(phenyl)-prop-2-en-1-one]}-acetamide, J. Mol. Struct., 1220, 128765 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020310905

5425 Peixun Xiong, Huiming Yin, Zifeng Chen, et al., Thiourea-based polyimide/RGO composite cathode: A comprehensive study of storage mechanism with alkali metal ions, Science China Materials (2020) https://link.springer.com/article/10.1007/s40843-020-1375-2

5426 VAN HA NGUYEN, THI HONG NGOC DINH, THANH TUAN DANG, Platinum(II), palladium(II) and gold(I) benzimidazolin-2-ylidene as potential probes for determination of N-heterocyclic carbene donor strengths and steric bulks by DFT calculations, J. Chem. Sci., 132, 80 (2020) https://link.springer.com/article/10.1007/s12039-020-01785-2

5427 Bichao Wu, Sha Deng, Haiying Wang, et al., Insight into the degradation of ammonium dibutyl dithiophosphate by natural pyrrhotite-activated peroxydisulfate: Activation mechanisms, DFT studies, Chem. Eng. J., 401, 126105 (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720322336

5428 He Liu, Jiafang Li, Wen-Cheng Chen, et al., Modulating the acceptor structure of dicyanopyridine based TADF emitters: Nearly 30% external quantum efficiency and suppression on efficiency roll-off in OLED, Chem. Eng. J., 401, 126105 (2020) https://www.sciencedirect.com/science/article/abs/pii/S138589472032235X

5429 Emilio Angelina​, Sebastian Andujar​​, Oscar Parravicini, DRUG REPURPOSING TO FIND INHIBITORS OF SARS-CoV-2 MAIN PROTEASE, Arxiv (2020) https://arxiv.org/ftp/arxiv/papers/2006/2006.14790.pdf

5430 Zhu-Zhu Sun, Wei-Lu Ding, Shuai Feng, Xing-Liang Peng, Tailoring of the core structure towards promising small molecule hole-transporting materials for perovskite solar cells: a theoretical study, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp02643c

5431 Nafiseh Abdolahi, Preeti Singla, Alireza Soltani, et al., Gold decorated B12N12 nanocluster as an effective sulfasalazine drug carrier: A theoretical investigation, Phys. E (2020) https://www.sciencedirect.com/science/article/pii/S1386947719315863

5432 Xin Mi, Shuangxi Zhou, Ziming Zhou, et al., Adsorptive removal of diclofenac sodium from aqueous solution by magnetic COF: Role of hydroxyl group on COF, Coll. Surf. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S0927775720308311

5433 Duo Dong, Yongsheng Zhang, Yi Xiao, et al., Synthesis of O-doped coal-based carbon electrode materials by ultrasound-assisted bimetallic activation for application in supercapacitors, Appl. Surf. Sci. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0169433220318316

5434 Deng-Xue Ma, Yao-Yao Wei, Yun-Zhi Li, et al., Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH3FBN3)n (n = 1– 6), J. Chem. (2020) https://www.hindawi.com/journals/jchem/2020/4106562/

5435 Bo-wen Yang, Bai-yi Lu, Ya-jing Zhao, et al., Formation of Phytosterol photooxidation Products: A chemical reaction mechanism for light-induced oxidation, Food Chem. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0308814620312929

5436 Junqing Yang, Lei Yin, Xue-Dong Gong, et al., Origins of salt-formation and co-crystallization: a combined experimental and theoretical study, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c00459

5437 Xinxin Pi, Fei Sun, Zhibin Qu, et al., Producing elemental sulfur from SO2 by calcium loaded activated coke: Enhanced activity and selectivity, Chem. Eng. J., 401, 126022 (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720321501

5438 Hélène Guyon, Anne-Sophie Castanet, Anne Boussonnière, Computational insight into 1,2-diamine, -diether, and -amino ether chiral ligands-mediated carbolithiation: a case of enantioinduction reversal, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c00832

5439 Yi-Wei Fan, Huai-Qian Wang, Hui-Fang Li, Probing the structural and electronic properties of anionic europium-doped silicon clusters by density functional theory and comparison of experimental photoelectron spectroscopy, Chem. Phys., 538, 110918 (2020) https://www.sciencedirect.com/science/article/abs/pii/S030101042030450X

5440 Seema S. Khemalapure, Sudhir M. Hiremath, Chidanandayya S. Hiremath, et al., Structural, spectroscopic and computational investigations on (4,6-dimethyl-benzofuran-3-yl)-acetic acid hydrazide, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020310735
5441 Chenshu Dai, Yuanyuan Huang, Jun Zhu, Adaptive σ Aromaticity and Triplet Ground State in Tetraatomic Boron Species, Organometallics (2020) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.0c00181

5442 Mahdi Ghadiri, Mohammad Ghashghaee, Mehdi Ghambarian, Mn-Doped black phosphorene for ultrasensitive hydrogen sulfide detection: periodic DFT calculations, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp02013c

5443 Ying-ying Xue, Ying Zhang, Zhong-hua Cui, Yi-hong Ding, Globally stabilized bent carbon–carbon triple bond by hydrogen-free inorganic–metallic scaffolding Al4F6, RSC Adv., 10, 25275 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra02280b

5444 Ancong Zhao, Wanlin Cai, Xiulan Wu, Wei Shen, Unveiling the Relationship between the Phosphorescent Quantum Yield and Structural Modification to Construct High-performance Pt(II) Complex, Inorg. Chim. Acta (2020) https://www.sciencedirect.com/science/article/abs/pii/S0020169320310604

5445 Jayaraman Jayabharathi, Sekar Sivaraj, Venugopal Thanikachalam, Balu Seransenguttuvan, Efficient blue electroluminescence with an external quantum efficiency of 9.20% and CIEy < 0.08 without excimer emission, RSC Adv., 10, 25059 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra03463k

5446 Kejia Zhang, Yulong San, Cong Cao, et al., Kinetic and Mechanistic Investigation into Odorant Haloanisoles Degradation Process by Peracetic Acid Combined with UV Irradiation, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420313455

5447 Haiyan Li, Cong Wang, Xiaojuan Bai, et al., In-plane Polarization Induced by Hydrogen-bond and π-π Stacking of Functionalized PDIs Supramolecular for Efficient Photocatalytic Degradation toward Organic Pollutants, Mater. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qm/d0qm00349b

5448 Tao Lu, Juncheng Lei, Qian Gou, Gang Feng, Weak hydrogen bonds between alkyl halides and amides: The microwave spectroscopic and theoretical study of the difluoromethane⋯formamide complex, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520306600

5449 Dongdong Feng, Hongliang Sun, Yan Ma, et al., Catalytic mechanism of K and Ca on volatile-biochar interaction for rapid pyrolysis of biomass: Experimental and simulation studies, Energy Fuels (2020) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.0c01946

5450 Hui-ru Gong, Fu-de Ren, Lin-xiu Zhao, et al., Hydration and swelling: a theoretical investigation on the cooperativity effect of H-bonding interactions between p-hydroxy hydroxymethyl calix[4]/[5]arene and H2O by many-body interaction and density functional reactivity theory, J. Mol. Model., 26, 190 (2020) https://link.springer.com/article/10.1007/s00894-020-04442-0

5451 Zhuozhi Ouyang, Chen Yang, Junheng He, et al., Homogeneous photocatalytic degradation of sulfamethazine induced by Fe(III)-carboxylate complexes: Kinetics, mechanism and products, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720322506

5452 Hong Zheng, Haiping Dang, Yaoxiao Zhao, et al., Theoretical Investigations of Lu2C84: Unexpected Impact of Metal Electronic Configuration toward the Metal–Metal σ-Bond in Fullerene, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01241

5453 Jing Zhang, Jiaying Sun, Zhang-Yu Yu, et al., Nickel-catalyzed hydroalkenylation of styrene with phenylpropanal: theoretical studies on the mechanism, regioselectivity, and role of phenylboronic acid, Org. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qo/d0qo00573h

5454 Muhammad Bilal Ahmed Siddique, Riaz Hussain, Sabir Ali Siddique, et al., Designing Triphenylamine‐Configured Donor Materials with Promising Photovoltaic Properties for Highly Efficient Organic Solar Cells, ChemistrySelect (2020) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202001989

5455 Jieqiong Yang, Dongzhi Liu, Ting Lu, et al., Effects of heterocyclic ring and amino‐ethyl‐amino group on the electronic and photophysical properties of a triphenylamine‐pyrimidine dye, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26355

5456 Rui Jiang, Rui Zhu, Ze-Sheng Li, Designing hole transport materials with high hole mobility and outstanding interface properties for perovskite solar cells, ChemPhysChem (2020) https://chemistry-europe.onlinelibrary.wiley.com/doi/pdfdirect/10.1002/cphc.202000209

5457 A. V. Nelyubin, N. A. Selivanov, A. Yu. Bykov, et al., N-Borylated Hydroxylamines [B12H11NH2OH]– as a Novel Type of Substituted Derivative of the closo-Dodecaborate Anion, Russ. J. Inorg. Chem. (2020) https://link.springer.com/article/10.1134/S0036023620060133

5458 Bo Xie, Qingqing Wang, Xinggui Long, et al., Density Function Theory Study on the Reaction Mechanism of Cerium with Oxygen for Ce-bearing Aerosol Particle Formation, J. Wuhan. Univ. Technol., 35, 501 (2020) https://link.springer.com/article/10.1007/s11595-020-2285-6

5459 Hao Yu, Jiayi Li, Guang Liu, et al., DNA backbone interactions impact the sequence specificity of DNA sulfur-binding domains: revelations from structural analyses, Nucleic. Acids. Res. (2020) https://academic.oup.com/nar/article/doi/10.1093/nar/gkaa574/5867426

5460 Xiaoling Hu, Xingang Jia, Kehe Su, Xuefan Gu, Electronic structural properties of amino/hydroxyl functionalized imidazolium-based bromide ionic liquids, Open Chem. (2020) https://www.degruyter.com/view/journals/chem/18/1/article-p576.xml

5461 Ming Lin, Xianwei Hu, Jiangyu Yu, et al., Morphology of alumina in NaF-AlF3 systems determined by Raman spectroscopy and quantum mechanical calculations, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220318183

5462 Xiyuan Sun, Jiguang Du, Liang Zhao, Gang Jiang, et al., Water dissociation and H migration on metal decorated B40: A density functional theory (DFT) study, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220317475

5463 Tao Wang, Zhubin Hu, Xiancheng Nie, et al., A General Design Principle for Aggregation-Induced Room-Temperature Phosphorescence via An sp3-Linked Donor-Acceptor Structure, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/A_General_Design_Principle_for_Aggregation-Induced_Room-Temperature_Phosphorescence_via_An_sp3-Linked_Donor-Acceptor_Structure/12599951

5464 Saira Sajjad, Akhtar Ali, Tariq Mahmood, Khurshid Ayub, Janus alkaline earthides with excellent NLO response from sodium and potassium as source of excess electrons; a first principles study, J. Mol. Graph. Model., 100, 107668 (2020) https://www.sciencedirect.com/science/article/abs/pii/S1093326320304575

5465 Afifa Farhat, Rasheed Ahmad Khera, Saleem Iqbal, Javed Iqbal, Tuning the optoelectronic properties of Subphthalocyanine (SubPc) derivatives for photovoltaic applications, Opt. Mater., 107, 110154 (2020) https://www.sciencedirect.com/science/article/pii/S0925346720304973

5466 Yao-Dong Song, Qian-Ting Wang, Qiang Ni, Designing a novel material with considerable nonlinear optical responses based on the bicorannulenyl molecule, J. Mol. Model., 26, 201 (2020) https://link.springer.com/article/10.1007/s00894-020-04450-0

5467 Hosein Hamadi, Ehsan Shakerzadeh, Mehdi D.Esrafili, Fe-decorated all-boron B40 fullerene serving as a potential promising active catalyst for CO oxidation: A DFT mechanistic approach, Polyhedron (2020) https://www.sciencedirect.com/science/article/pii/S0277538720303569

5468 Shiyang Wang, Boping Liu, Yulong Jin, Why could the CrOx/SiO2 and VOx/SiO2 catalysts show so different behaviors in ethylene polymerization? A theoretical approach, Mol. Catal., 493, 111090 (2020) https://www.sciencedirect.com/science/article/pii/S2468823120303539

5469 Yao Yao, Yuan Zhang, Xiang Li, Yong-Qing Qiu, The second-order NLO property of a photoswitchable heteroditpioc ion-pair receptor based on 2-pyridyl acylhydrazone linking with 2,6-pyridine bisamide: The impacts of metal cations and anions, J. Mol. Graph. Model., 100, 107652 (2020) https://www.sciencedirect.com/science/article/pii/S1093326320304411

5470 Lan Yi, Jie Feng, Antony Rajendran, Wen-Ying Li, Minimizing aromatics entrainment in dephenolization of coal-based liquids by deep eutectic solvents, Chem. Eng. Sci. X (2020) https://www.sciencedirect.com/science/article/pii/S2590140020300162

5471 Jie Liu, Jianzhong Fan, Kai Zhang, et al., Perspective for Aggregation-Induced Delayed Fluorescence Mechanism:A QM/MM Study, Chin. Phys. B (2020) https://iopscience.iop.org/article/10.1088/1674-1056/aba2d9/meta

5472 Guoliang Dai, Jiahui Liu, Fe-quaterpyridine complex: a comprehensive DFT study on the mechanism of CO2-to-CO conversion, J. Mater. Sci. (2020) https://link.springer.com/article/10.1007/s10853-020-05011-9

5473 Han Li, Linfan Shi, Chao Li, et al., Metal-Organic Framework Based on α-cyclodextrin Gives High Ethylene Gas Adsorption Capacity and Storage Stability, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c08594

5474 Abdullah S.Khazaal, Michael Springborg, Chencheng Fan, Kai Huwig, Optimizing Small Conjugated Molecules for Solar-Cell Applications Using an Inverse-Design Method, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/pii/S1093326320304435

5475 Yao Yao, Jin-Ting Ye, Xiang Li, et al., Regulating the NLO response of anthraquinone-supported thiourea-linked crown ether macrocycle by introducing metal cations: A DFT study, J. Theoret. Comput. Chem. (2020) https://www.worldscientific.com/doi/abs/10.1142/S0219633620500170

5476 Dianyong Tang, Yafei Luo, Zheng Huang, et al., Phosphine Ligands-coated Cu Nanoparticle Catalyzed Selective Semihydrogenation of Alkynes: Electronic or Hindrance Effects of Ligand? Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp02303e

5477 Zi-Liang Li, Linsen Zhou, Yue-Han Wei, et al., Highly Efficient, Reversible and Selective Absorption of SO2 in 1-Ethyl-3-Methylimidazolium Chloride Plus Imidazole Deep Eutectic Solvents, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c01451

5478 Jian Zhang, Yan Yang, Zhenrong Sun, Xue-Bin Wang, Determinants for proton location and electron coupled proton transfer in hydrogen bonded pentafluorophenol-anion clusters, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp02892d

5479 Morgane Vacher, Kristjan Kunnus, Mickaël G. Delcey, Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics, Structural Dynamics, 7, 044102 (2020) https://aca.scitation.org/doi/full/10.1063/4.0000022

5480 Linshuo Wang, Kunjie Li, Yumin Liu, et al., Computational study on the control of electron excitation properties of triphenylamine sensitized dye, Hebei Univ. Sci. Technol. (2020) http://xuebao.hebust.edu.cn/hbkjdx/ch/reader/view_abstract.aspx?file_no=b202003007&flag=1

5481 A.V. Belyakov, A.A.Oskorbin, V.A.Losev, et al., The equilibrium molecular structure of 3-methyl-4-nitro- and 4-methyl-3-nitrofuroxans by gas-phase electron diffraction and coupled cluster calculations, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020311819

5482 Mengyao Hao, Weijie Chi, Chao Wang, et al., Molecular Origins of Photoinduced Backward Intramolecular Charge Transfer (BICT), J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c04218

5483 Steve Scheiner, The Ditetrel Bond: Noncovalent Bond between Neutral Tetrel Atoms, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp03068f

5484 Antonio A. García-Valdivia, Francisco Javier Romero, Javier Cepeda, Rational Design of an unusual 2D-MOF based on Cu(I) and 4-hydroxypyrimidine-5-carbonitrile as Linker with Conductive Capabilities: A Theoretical Approach based on High-Pressure XRD, Chem. Commun. (2020) https://pubs.rsc.org/en/Content/ArticleLanding/2020/CC/D0CC03564E

5485 P. Manjusha, Johanan Christian Prasana, S.Muthu, B. Fathima Rizwana, Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole : an antiprotozoal agent, Comput. Biol. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S1476927120302735

5486 N Suma, D. Aruldhas, I.Hubert Joe, et al., Spectroscopic and molecular structure investigation of Propachlor Herbicide: A combined experimental and theoretical study, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020311911?via%3Dihub

5487 Wenbang Yang, Li Zhang, Dengmengfei Xiao, et al., A diradical based on odd-electron σ-bonds, Nat. Commun., 11, 3441 (2020) https://www.nature.com/articles/s41467-020-17303-4

5488 Paridhi Sanchora, Deepak Kumar Pandey, Hardik L Kagdada, et al., Impact of Alkyl Chain Length and Water on the Structure and Properties of 1-alkyl-3-methylimidazolium Chloride Ionic Liquids, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp01686a

5489 Yanfei Yan, Xu Zhou, Sirui Feng, et al., DC electricity generation from dynamic polarized water-semiconductor interface, Arxiv (2020) https://arxiv.org/ftp/arxiv/papers/2007/2007.04556.pdf

5490 Said Tighadouini, Smaail Radi, Mohamed El Massaoudi, et al., Efficient and Environmentally Friendly Adsorbent Based on β-Ketoenol-Pyrazole-Thiophene for Heavy-Metal Ion Removal from Aquatic Medium: A Combined Experimental and Theoretical Study, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01616

5491 Qiaojue Liu, Jun Liu, Shishan Wang, Jian Guo, Molecular Property Analysis of Vegetable Insulating Oil Based on Quantum Chemical Calculation, IEEE Xplore (2020) https://ieeexplore.ieee.org/abstract/document/9136280

5492 Xie Liu, Peng Chen, Chengli Fan, Influence of hydrogen bond strength between functional groups of organic pollutant and water molecules on ice impurity during suspension crystallization, Chin. J. Environ. Eng. (2020) http://www.cjee.ac.cn/article/id/5ef6a1b4c59bc33d07afc0db

5493 Jan-Erik Siewert, André Schumann, Malte Fischer, Terphenyl(bisamino)phosphines: Electron-rich Ligands for Gold-Catalysis, ChemRxiv (2020) https://chemrxiv.org/articles/Terphenyl_bisamino_phosphines_Electron-rich_Ligands_for_Gold-Catalysis/12624965/1

5494 Xiao-Zheng Su, Jian-Wei Tang, Kun Hu, et al., Natural Products and Bioprospecting (2020) https://link.springer.com/article/10.1007/s13659-020-00248-y

5495 Lianjun Hu, Guofeng Pan, Hao Wang, et al., The synergistic inhibitory effect and density functional theory study of 2,2’-[[(Methyl-1H-benzotriazol-1-yl)methyl]imino]bisethanol and potassium oleate on copper in H2O2 based alkaline slurries, Coll. Surf. A, 603, 125275 (2020) https://www.sciencedirect.com/science/article/pii/S0927775720308682

5496 Lakhya Jyoti Mazumder, Ankur Kanti Guha, Pankaz K. Sharma, A physiological examination of the antioxidant ability of super tocopherol derivatives, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01585-x

5497 R. R. Aysin, L. A. Leites, S. S. Bukalov, Aromaticity of 1-Heterocyclopropenes Containing an Atom of Group 14 or 4, Organometallics (2020) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.0c00351

5498 Sima Sedighi, Mohammad T. Baei, Masoud Javan, et al., Adsorption of sarin and chlorosarin onto the Al12N12 and Al12P12 nanoclusters: DFT and TDDFT calculations, Surf. Interf. Anal. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/sia.6861

5499 Natalia Tarasova, Efrem Krivoborodov, Anna Egorova, et al., Reaction of 1,3-dimethylimidazolium dimethylphosphate with elemental sulfur, Pure Appl. Chem. (2020) https://www.degruyter.com/view/journals/pac/ahead-of-print/article-10.1515-pac-2019-1211/article-10.1515-pac-2019-1211.xml

5500 Haitao Liu, Haibin Cao, Xiuhua Cui, et al., The geometry, electronic and magnetic properties of VLi n (n = 2–13) clusters using the first-principles and PSO method, Mol. Phys. (2020) https://www.tandfonline.com/doi/abs/10.1080/00268976.2020.1791990

5501 Ramu Gautam, Narendra Kumar, Joan G. Lynam, Theoretical and experimental study of choline chloride-carboxylic acid deep eutectic solvents and their hydrogen bonds, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020311741

5502 Z Yazdanpanahfard, M Oftadeh, S Fahkraee, Ultrafast Luminescence Decay in Rhenium (I) Complexes with Imidazo [4, 5-f]-1, 10-Phenanthroline Ligands: TDDFT Method, Phys. Chem. Res. (2020) http://www.physchemres.org/article_110436_46b4034edf2ed923c80ae8c046efc1d9.pdf

5503 Zhiruo Zhou, Zhurui Shen, Zhihui Cheng, et al., Mechanistic insights for efficient inactivation of antibiotic resistance genes: a synergistic interfacial adsorption and photocatalytic-oxidation process, Sci. Bull. (2020) https://www.sciencedirect.com/science/article/pii/S2095927320304722

5504 Yihan Tang, Jiawei Xu, Jiaxin Wang, et al., Organic Chemistry Related Question Analyses for the 33th Jiangsu Chemistry Olympiad Selection Contest, Univ. Chem. (2020) http://www.dxhx.pku.edu.cn/CN/10.3866/PKU.DXHX202005042

5505 Nuha Wazzan, Ahmad Irfan, Promising architectures modifying the D-π-A architecture of 2,3-dipentyldithieno[3,2-f:2′,3′-h]quinoxaline-based dye as efficient sensitizers in dye-sensitized solar cells: A DFT study, Mat. Sci. Semicon. Proc. (2020) https://www.sciencedirect.com/science/article/pii/S1369800120311951

5506 Bing Liu, Yongzhong Jia, Yan Jing, et al., Lithium isotope effect in extraction of lithium chloride by 4-Aminobenzo-15-crown-5 in water-anisole ionic liquid double solvent system, J. Radioanal. Nucl. Chem. (2020) https://link.springer.com/article/10.1007/s10967-020-07275-6

5507 Wenhua Qiao, Guoqiang Duan, Jingang Wang, et al., Photoinduced Charge Transfer in Push/Pull Systems of Two-Photon Absorption, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01482

5508 Ángel M. Fernández-Fernández, Manuel M. Piñeiro, Martín Pérez-Rodríguez, Computational simulation of fluorinated methane derivatives in type I clathrate hydrate, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220331676

5509 Xinghui Jin, Menghui Xiao, Jianhua Zhou, Bingcheng Hu, 1,2,5-Oxadiazole-1,2,3,4-Tetrazole Based High Energy Materials: Molecule Design and Screen, Beilstein Archives (2020) https://www.beilstein-journals.org/xiv/download/pdf/202080-pdf

5510 Guangguo Wang, Yongquan Zhou, He Lin, et al., Structure of aqueous sodium acetate solutions by X-Ray scattering and density functional theory, Pure Appl. Chem. (2020) https://www.degruyter.com/view/journals/pac/ahead-of-print/article-10.1515-pac-2020-0402/article-10.1515-pac-2020-0402.xml

5511 Hossein Roohi, Ahmad Facehi, Katereh Ghauri, Adsorption of cytarabine and gemcitabine anticancer drugs on the BNNT surface: DFT and GD3-DFT approaches, Adsorption (2020) https://link.springer.com/article/10.1007/s10450-020-00247-y

5512 Ashita Ohri, Preethi P. Seelam, Purshotam Sharma, A quantum chemical view of the interaction of RNA nucleobases and base pairs with the side chains of polar amino acids, J. Biomol. Struct. Dyn. (2020) https://www.tandfonline.com/doi/abs/10.1080/07391102.2020.1787225

5513 Lilian Tatiane Ferreira de Melo Camargo, Roberta Signini, Allane Catharina Carvalhaes Rodrigues, et al., Ab Initio Molecular Dynamics Simulations of Aqueous Glucosamine Solutions: Solvation Structure and Mechanism of Proton Transfer from Water to Amino Group, J. Phys. Chem. B (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c03821

5514 Guangxia Li, Lingpeng Meng, Huaiyu Zhang, et al., Electronic Structure of Triangular M3 (M=B, Al, Ga): Nonclassical Three-center Two-Electron π Bond and σ Delocalization, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp02594a

5515 Xia Yin, Chaochen Du, Zhiping Du, et al., Measurement, modelling and molecular dynamics analysis for isobaric vapour-liquid equilibria of binary or ternary system (diethylamine, ethyl acetate, triethylamine), J. Chem. Thermodyn. (2020) https://www.sciencedirect.com/science/article/pii/S0021961420305139

5516 Özlem Savaş Pekdur, Sema Öztürk Yıdırım, Zeki Büyükmumcu, Synthesis and Thermal Properties of Magnetite Nano Structures and DFT Analysis of Fe3O4 Cluster as Its Smallest Representative Unit, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020312205

5517 Huanxin Li, Chenjie Song, Li Xu, Guoji Liu, Intermolecular Interactions in 1,6-Diaminohexane + Water Mixtures at 293.15 to 333.15 K, Russ. J. Phys. Chem. A, 94, 1356 (2020) https://link.springer.com/article/10.1134/S0036024420070195

5518 Yueyue Shao, Zhen Wei, Luis Martin Mejia Mendoza, et al., First-principles screening and design of C275-based organic dyes for highly efficient dye-sensitized solar cells, Solar Energy, 207, 759 (2020) https://www.sciencedirect.com/science/article/pii/S0038092X20307258

5519 Shan-Shan Sun, Junhong Pang, Shaofei Ni, et al., Insight into Intermolecular Charge Transfer Determined by Two Packing Modes Cocrystals, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c04471

5520 Driss Fadili, Si Mohamed Bouzzine, Mohamed Hamidi, Effects of adding cyanovinyl moiety on the photovoltaic DSSCs phosphonic acid based cells, J. Comput. Elect. (2020) https://link.springer.com/article/10.1007/s10825-020-01546-x

5521 Weiyan Qi, Yonghong Li, Zhiyuan Liu, et al., Decomposition mechanism of thiophene compounds in heavy oil under supercritical water, Chem. Eng. Sci. (2020) https://www.sciencedirect.com/science/article/pii/S000925092030511X

5522 Fuli Zhang, Huiqing Guo, Ying Liu, Theoretical study on the desulfurization mechanisms of thiophene and benzothiophene under inert and oxidative atmospheres, Fuel, 280, 118683 (2020) https://www.sciencedirect.com/science/article/pii/S0016236120316793

5523 Xiuxia Zhang, Huixi Wu, Miao Xie, et al., A thorough theoretical exploration of the effect mechanism of Fe on HCN heterogeneous formation from nitrogen-containing char, Fuel, 280, 118662 (2020) https://www.sciencedirect.com/science/article/pii/S0016236120316586

5524 Xuejing Kang, Zuopeng Lv, Zhongbing Chen, Yongsheng Zhao, Prediction of ammonia absorption in ionic liquids based on extreme learning machine modelling and a novel molecular descriptor SEP, Environ. Res. (2020) https://www.sciencedirect.com/science/article/pii/S001393512030846X

5525 Qiqi Shi, Heqin Guo, Congbiao Chen, et al., An efficient Brønsted acidic polymer resin for the carbonylation of formaldehyde to glycolic acid, React. Kin. Mech. Catal. (2020) https://link.springer.com/article/10.1007/s11144-020-01819-3

5526 Tingting Zhu, ZeZhi Chen, Huijuan Gong, Seeded-growth preparation of high-performance Ni/MgAl2O4 catalysts for tar steam reforming, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj01468k

5527 Nan Lu, Xiaozheng Lan, Chengxia Miao, Ping Qian, Theoretical investigation on transformation of Cr(II ) to Cr(V) complexes bearing tetra‐N‐heterocyclic carbene and group transfer reactivity, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26340

5528 Ruinian Xu, Chengna Dai, Mingli Mu, et al., Highly efficient capture of odorous sulfur-based VOCs by ionic liquids, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/pii/S030438942031493X

5529 Chaoyue Zhao, Xianming Zhang, Ziting He, et al., Demystifying the mechanism of NMP ligands in promoting Cu-catalyzed acetylene hydrochlorination: Insights from density functional theory study, Inorg. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qi/d0qi00694g

5530 Mhamad Chrayteh, Thérèse R. Huet, Pascal Drean, Gas-phase Hydration of Perillaldehyde Investigated by Microwave Spectroscopy Assisted by Computational Chemistry, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c04097

5531 Jiaoyi Ning, Yanan Zhu, Zhao Hu, et al., Gaining Insight into the Effect of Organic Interface Layer on Suppressing Ion Migration Induced Interfacial Degradation in Perovskite Solar Cells, Adv. Funct. Mater. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202000837

5532 Elena A. Chulanova, Ekaterina A. Radiush, Inna K. Shundrina, et al., Lewis Ambiphilicity of 1,2,5-Chalcogenadiazoles for Crystal Engineering: Complexes with Crown Ethers, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c00536

5533 Lai Lyu, Kanglan Deng, Junrong Liang, et al., Interaction of surface electron distribution-polarized Fe/polyimide hybrid nanosheets with organic pollutants driving sustainable Fenton-like process, Mater. Adv. (2020) https://pubs.rsc.org/en/Content/ArticleLanding/2020/MA/D0MA00374C

5534 Yifan Jiang, Shuai Huang, Zhigang Lei, Ruinian Xu, Removal of Methyl Ethyl Ketone and Sec-butanol from Hydrogen by Absorption with Ionic Liquids, Ind. Eng. Chem. Res. (2020) DOI: 10.1021/acs.iecr.0c02208

5535 Haodan Yu, Bing Yang, Michael Gatheru Waigi, et al., The effects of functional groups on the sorption of naphthalene on microplastics, Chemosphere, 261, 127592 (2020) DOI: 10.1016/j.chemosphere.2020.127592

5536 Shuai Niu, Hong-Xue Cai, Hong-Bo Zhao, et al., Redox and structural properties of accessible actinide(II) metallocalixarenes (Ac to Pu): a relativistic DFT study, RSC Adv., 2020, 10 (26880) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra05365a

5537 Lixia Li, Juanhua Kong, Huimin Zhang, et al., Selective aerobic oxidative cleavage of lignin C-C bonds over novel hierarchical Ce-Cu/MFI nanosheets, Appl. Catal. B (2020) https://www.sciencedirect.com/science/article/pii/S092633732030758X

5538 Luis R. Domingo, Nivedita Acharjee, Unveiling the high reactivity of strained dibenzocyclooctyne in [3 + 2] cycloaddition reactions with diazoalkanes through the molecular electron density theory, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4100

5539 Siddheshwar Chopra, Tian Lu, A DFT/TDDFT and QTAIM based investigation of the titanium-doped Boron-38 cluster, Theor. Chem. Acc., 139, 136 (2020) https://link.springer.com/article/10.1007%2Fs00214-020-02647-3

5540 Manas Ghara, Pratim Kumar Chattaraj, Noble Gas Binding Ability of an Au(I) Cation Stabilized by a Frustrated Lewis Pair: A DFT Study, Front. Chem. (2020) https://www.frontiersin.org/articles/10.3389/fchem.2020.00616/full?utm_source=F-CBF_601&utm_medium=EMLX&utm_campaign=PRD_IMCBF_202007

5541 Wenqin Li, Junhua Chen, Yugao Xu, Unveiling the structural and energetic properties of thiazole-water complex by microwave spectroscopy and theoretical calculations, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520306995

5542 Guojun Guo, Bing Li, Haiming Huang, et al., Radical-based advanced oxidation for trichlorfon degradation and phosphorus recovery: Process feasibility and reaction mechanism, J. Clean. Prod., 275, 122706 (2020) https://www.sciencedirect.com/science/article/pii/S0959652620327530

5543 Bingya Chen, Chenyang Zhang, Yanmei Zhao, et al., Interpreting Main Features of the Differential Absorbance Spectra of Chlorinated Natural Organic Matter: Comparison of the Experimental and Theoretical Spectra of Model Compounds, Water Res. (2020) https://www.sciencedirect.com/science/article/pii/S0043135420307430

5544 Longjiang Gao, Haiyang Liu, A Study of the Excited-State Charge Transfer of Corrole-Phenothiazine Dyads Based on the Density Functional Theory, J. South China Normal Univ., 52, 29 (2020) http://journal-n.scnu.edu.cn/cn/article/doi/10.6054/j.jscnun.2020040

5545 Jianuo Fan, Mengtao Sun, Optical properties of kalihinol derivatives in TPA, ECD and ROA, Chem. Phys. Lett., 755, 137796 (2020) https://www.sciencedirect.com/science/article/pii/S0009261420307119

5546 Jialin Ma, Mengtao Sun, Photo-physical properties of vinigrol revealed by two-photon absorption, electronic circular dichroism, Raman spectroscopy and Raman optical activity, Chem. Phys. Lett., 755, 137798 (2020) https://www.sciencedirect.com/science/article/pii/S0009261420307132

5547 Lei Xie, Huijun Jiang, Donglin Li, et al., Selectively Scissoring Hydrogen-Bonded Cytosine Dimer Structures Catalyzed by Water Molecules, ACS Nano (2020) https://pubs.acs.org/doi/abs/10.1021/acsnano.0c05227

5548 Jayze da Cunha Xavier, Francisco Wagner Queiroz Almeida-Neto, Priscila Teixeira da Silva, Structural characterization, electronic properties, and anxiolytic-like effect in adult zebrafish (Danio rerio) of cinnamaldehyde chalcone, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020312783

5549 Oumeria Kourat, Ahmed Djafri, Nadia Benhalima, Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterization, reduced density gradient and nonlinear optical investigation on (E)-N'-(4-nitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide monohydrate: A combined experimental and DFT approach, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020312722

5550 Xiaoyang Zhao, Jing Tang, Wei Liu, et al., The Quantum Chemistry Calculation of the Iron Scale Cleaning Performance of Ethylenediaminetetraacetic Acid and Ethylenediaminetetramethylenephosphonic Acid, J. South China Normal Univ., 52, 35 (2020) http://journal-n.scnu.edu.cn/cn/article/doi/10.6054/j.jscnun.2020041

5551 Lifeng Jia, Yufang Liu, The effects of electron-withdrawing and electron-donating groups on the photophysical properties and ESIPT of salicylideneaniline, Spectrochim. Acta A, 242, 118719 (2020) https://www.sciencedirect.com/science/article/pii/S1386142520306983

5552 Luis A. J. Rodríguez-Blanco, Raúl Ocampo-Pérez, Cesar F. A. Gómez-Durán, et al., Removal of sulfamethoxazole, sulfadiazine, and sulfamethazine by UV radiation and HO• and SO4•− radicals using a response surface model and DFT calculations, Environ. Sci. Pollut. Res. (2020) https://link.springer.com/article/10.1007/s11356-020-10071-0

5553 Gang Wang, Yazhen Li, Tingting Song, et al., Fluorescence Toggling Mechanism of Photochromic Phenylhydrazones: N-N Single Bond Rotation-Assisting E/Z Photoisomerization Differs from Imine, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c03525

5554 Lei Cai, Fei Yang, Yafeng Xu, et al., Dual Functionalization of Electron Transport Layer via Tailoring Molecular Structure for High Performance Perovskite Light Emitting Diodes, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c09642

5555 Shishi Feng, Yu-Chen Wang, Yaling Ke, et al., Effect of charge-transfer states on the vibrationally resolved absorption spectra and exciton dynamics in ZnPc aggregates: Simulations from a non-Makovian stochastic Schrödinger equation, J. Chem. Phys. 153, 034116 (2020) https://aip.scitation.org/doi/full/10.1063/5.0013935

5556 Mei Ni, Hua Fang, Modulating excited‐state intramolecular proton transfer of 2‐(5‐(4‐carboxyphenyl)‐2‐hydroxyphenyl)benzothiazole depending on substituents: A DFT/TD‐DFT study, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4109

5557 Maryam Derakhshandeh, Majid Monajjemi, NANO DRUG DELIVERER FOR AMPICILLIN, CLAVULANIC ACID, IMIPENEM, PENICILLIN G AND TICARCILLIN, Nexo Revista Científica, 33, 121 (2020) https://www.camjol.info/index.php/NEXO/article/view/10052

5558 Dhrubajyoti Majumdar, Dhiraj Das, Sudip Nag, et al., A rare hetero-bimetallic Zn(II)/Ca(II) Schiff base complex: Synthesis, crystal structure, DFT, molecular docking and unveiling antimicrobial activity, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S002228602031276X

5559 Xiu-xia ZHANG, Xiao-xue LÜ, Hui-xiWU, et al., Microscopic mechanism for effect of sodium on NO heterogeneous reduction by char, J. Fuel Chem. Technol., 48, 663 (2020) https://www.sciencedirect.com/science/article/pii/S1872581320300505

5560 Lijun Geng, Hanyu Zhang, Haiming Wu, et al., The Ionization and Dissociation of Benzene and Aniline under Deep Ultraviolet Laser Irradiation, Chin. J. Chem. Phys. (2020) http://cjcp.ustc.edu.cn/hxwlxb_cn/ch/reader/view_abstract.aspx?file_no=202006080000001&flag=2

5561 Xiufang Hou, Yuxin Ren, Feng Fu, Xin Tian, Doping atom to tune electronic characteristics and adsorption of cyclo[18] carbons: A theoretical study, Comput. Theor. Chem., 1187, 112922 (2020) https://www.sciencedirect.com/science/article/pii/S2210271X2030222X?via%3Dihub

5562 Aohan Hu, Samantha N. MacMillan, Justin J. Wilson, Macrocyclic Ligands with an Unprecedented Size-Selectivity Pattern for the Lanthanide Ions, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c05217

5563 Maksym Fizer, Mikhailo Slivka, Nataliya Korol, Oksana Fizer, Identifying and explaining the regioselectivity of alkylation of 1,2,4-triazole-3-thiones using NMR, GIAO and DFT methods, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020312977

5564 Zongcheng Miao, Junmei Li, Guoliang Fan, Luan Yi, THEORETICAL STUDIES ON DIACETONEDIPEROXIDE DERIVATIVES AND COMPARISONS WITH OTHER MULTI-PEROXIDIC COMPOUNDS, Quím. Nova, 43, (2020) https://www.scielo.br/scielo.php?pid=S0100-40422020000600765&script=sci_arttext

5565 Anjali Maan, Ramling S. Mathpati, Vikas D. Ghule, Energetic Triazolo‐Triazolo‐Furazano‐Pyrazines: A Promising Fused Tetracycle Building Block with Diversified Functionalities and Properties, ChemistrySelect (2020) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202002440

5566 Nadia Bouroumane, Morad Lamsayah, Rachid Touzani, et al., 1-Hydroxymethyl-3,5-dimethylpyrazole: Coordination with Ba (II), Hg (II) and DFT studies, Materials Today Proceedings (2020) https://www.sciencedirect.com/science/article/pii/S2214785320349233

5567 Shuai Zhang, Hongli Liu, Xianggao Li, Shirong Wang, Enhancing the efficiency of green perovskite-QDs-based light-emitting devices by controlling interfacial defects with diamine molecules, Chem. Eng. J., 403, 126339 (2020) https://www.sciencedirect.com/science/article/pii/S1385894720324670

5568 Zhen Chen, Yunguo Liu, Shuzhen Liao, et al., Treatment of adsorption of dioxane by using SiCNT toward efficient remediation of refractory organic contaminants from wastewater: DFT and DFTB-MD simulations, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220312770

5569 Yuanting Weng, Jelle Vekeman, Hailong Zhang, et al., Unravelling Phosphate Adsorption on Hydrous Ferric Oxide Surfaces at the Molecular Level, Chemosphere (2020) https://www.sciencedirect.com/science/article/pii/S0045653520319718

5570 V.S.Anithaa, R.Shankar, S.Vijayakumar, Structural and electronic properties of graphene and its derivatives physisorbed by ionic liquids, Diamond Relat. Mater. (2020) https://www.sciencedirect.com/science/article/pii/S0925963520305586

5571 Xiaoyun Liu, Dan Feng, Mingyue Zheng, et al., Characterization of covalent binding of tyrosine kinase inhibitors to plasma proteins, Drug Metab. Pharmacok. (2020) https://www.sciencedirect.com/science/article/pii/S1347436720303992

5572 Xi-Yan Dong, Yubing Si, Jin-Sen Yang, et al., Ligand engineering to achieve enhanced ratiometric oxygen sensing in a silver cluster-based metal-organic framework, Nature Commun., 11, 3678 (2020) https://www.nature.com/articles/s41467-020-17200-w

5573 Markus Rohdenburg, Zheng Yang, Pei Su, et al., Properties of gaseous closo-[B6X6]2‒ dianions (X = Cl, Br, I), Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/Content/ArticleLanding/2020/CP/D0CP02581J

5574 Sasha Gazzari, Kerry Wrighton-Araneda, Diego Cortes-Arriagada, Theoretical Description of the Physical/chemical Contributions Determining the Stability of Transition-Metal Doped Phosphorene Nanosheets, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Theoretical_Description_of_the_Physical_chemical_Contributions_Determining_the_Stability_of_Transition-Metal_Doped_Phosphorene_Nanosheets/12686012

5575 Mikhail Miroshnikov, Hsin Wang, Naresh Kumar Thangavel, et al., Nature-Inspired Purpurin Polymer for Li-ion Batteries: Mechanistic Insights into Energy Storage via Solid-State NMR and Computational Approach, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c04642

5576 Gholamreza Ghane Shalmani, Reza Ghiasi, Azam Marjani, Substituent effects on the structure and properties of (para-C5H4X)Ir(PH3)3 complexes in the ground state (S0) and first singlet excited state (S1): DFT and TD-DFT investigations, J. Chem. Res. (2020) https://journals.sagepub.com/doi/abs/10.1177/1747519820942864

5577 Rui Wang, Qing Yu Meng, Yi Lei Wang, Juan Qiao, How to make fragile bonds no longer fragile towards electrons for robust organic optoelectronic materials, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/How_to_Make_Fragile_Bonds_no_Longer_Fragile_Towards_Electrons_for_Robust_Organic_Optoelectronic_Materials/12698084

5578 Jun Zhang, Eric Baxter, Manh-Thuong Nguyen, Structure and Stability of the Ionic Liquid Clusters [EMIM]n[BF4]n+1- (n = 1 – 9): Implications for Electrochemical Separations, J. Phys. Chem. Lett. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c01671

5579 Marwa Ben Manaa, Noureddine Issaoui, Youssef O. Al-Ghamdi, et al., A microscopic and macroscopic investigation of the adsorption of N719 dye on ZnO nanopowders (ZNP) and ZnO nanorods (ZNR) for dye sensitized solar cells using statistical physics treatment and DFT simulation, RSC Adv., 10, 27615 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra03581e

5580 Changyong Cai, Yani Wang, Yongjian Yi, et al., Ionic liquids simultaneously used as accelerants, stabilizers and extractants for improving the cannabidiol extraction from industrial hemp, Indust. Crops Prod., 155, 112796 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0926669020307135?via%3Dihub

5581 Huazhe Wang, Wanqian Guo, Banghai Liu, et al., Sludge-derived biochar as efficient persulfate activators: Sulfurization-induced electronic structure modulation and disparate nonradical mechanisms, Appl. Catal. B, 279, 119361 (2020) https://www.sciencedirect.com/science/article/pii/S0926337320307761

5582 S.G. Mohammed Hussain, R. Kumar, M. Mohamed Naseer Ali, V.Kannappan, Steric effect in the formation of hydrogen bonded complexes of isopropylamine with alicyclic ethers by ultrasonic and DFT approach, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220336539

5583 Mohd Shavez, Aditya N. Panda, Effects of π-bridge units on the properties of donor-π-acceptor type benzodithiophene-thienothiophene based polymers for organic solar cells, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/pii/S0009261420307259

5584 Vinnarasi Saravanan, Akilan Rajamani, Mohanapriya Subramani, Shankar Ramasamy, Exploring Two-Dimensional Graphene and Boron-Nitride as Potential Nanocarriers for Cytarabine and Clofarabine Anti-Cancer Drugs, Comput. Biol. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S1476927120304552

5585 Wangqiang Shen, Ziqi Hu, Pengwei Yu, et al., Experimental and Theoretical Study of LuNC@C76,82 Revealing a Cage-cluster Selection Rule, Inorg. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/qi/d0qi00781a

5586 Zhang Ying, Naren Gerile1, Hua Er, et al., Structure, Bonding and Spectroscopic characterization of Yttrium (III) Octanoyl-aminocarboxylates Complexes: A DFT Study, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020313454

5587 Natalia Rojas-Valencia, Francisco Núñez-Zarur, The origin of the high reactivity of triazolinediones (TADs) in Diels-Alder reactions from a theoretical perspective, Tetrahedron (2020) https://www.sciencedirect.com/science/article/abs/pii/S0040402020306311

5588 Nazia Siddiqui, Saleem Javed, Quantum computational, spectroscopic investigations on ampyra (4-aminopyridine) by DFT/TD-DFT with different solvents and molecular docking studies, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020313442

5589 Maeve A. Kavanagh, Joshua K. G. Karlsson, Jonathan D. Colburn, et al., A TDDFT investigation of the Photosystem II reaction center: Insights into the precursors to charge separation, PNAS (2020) https://www.pnas.org/content/early/2020/07/29/1922158117

5590 Lihe Zhao, Xu He, Yibing Huang, et al., A novel near-infrared fluorescent probe for intracellular detection of cysteine, Anal. Bioanal. Chem. (2020) https://link.springer.com/article/10.1007/s00216-020-02853-9

5591 Chen Guo, Chong Wang, Li center clusters MLi4+ (M = C, Si, Ge) for dihydrogen storage, Int. J. Hyd. Energ. (2020) https://www.sciencedirect.com/science/article/abs/pii/S036031992032317X

5592 Mahtab Nabavi, Mohammad Reza Housaindokht, Mohammad Reza Bozorgmehr, Abbas Sadeghi, Self-association process of tetracycline antibiotic in different aqueous solutions: a joint experimental study and molecular dynamics simulation, J. Iran. Chem. Soc. (2020) https://link.springer.com/article/10.1007/s13738-020-01977-0

5593 Cristina Trujillo, Goar Sánchez-Sanz, José Elguero, Ibon Alkorta, The Lewis acidities of gold(I) and gold(III) derivatives: a theoretical study of complexes of AuCl and AuCl3, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01590-0

5594 Xueli Mu, Xuhan Ge, Xinyu Zhong, et al., Mechanistic insight into the rhodium-catalyzed, P-directed selective C7 arylation of indoles: a DFT study, Mol. Catal., 495, 111147 (2020) https://www.sciencedirect.com/science/article/pii/S2468823120304107

5595 Yi-Ching Chu, Tzu-Jen Lin, Yan-Ru Lin, et al., Influence of P,S,O-Doping on g-C3N4 for Hydrogel Formation and Photocatalysis: An Experimental and Theoretical Study, Carbon (2020) https://www.sciencedirect.com/science/article/pii/S0008622320307132

5596 Raza ullah shahBacha, Hong-Xue Cai, Jian-Qiang Wang, Qing-Jiang Pan, Atomic uranium modified graphdiyne as catalytic material for hydrogen evolution reaction: An interfacial descriptor led mechanistic study, Int. J. Hyd. Energ. (2020) https://www.sciencedirect.com/science/article/pii/S0360319920323090

5597 Lin-Song Cui, Alexander J. Gillett, Shou-Feng Zhang, et al., Fast spin-flip enables efficient and stable organic electroluminescence from charge-transfer states, Nat. Photonics (2020) https://www.nature.com/articles/s41566-020-0668-z

5598 Chunhua Tian, Yitong Zhang, Xijiao Mu, et al., Optical Physics on Chiral Brominated Azapirones: Bromophilone A and B, Spectrochim. Acta. A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520307599

5599 Chunlin Xu, Xiaoping Xu, Shaohui Zheng, On the relations between backbone thiophene functionalization and charge carrier mobility of A-D-A type of small molecules, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj02199g

5600 Jie Kong, Wei Zhang, Yuanyuan Guo, et al., Comprehensive Photophyscial Properties of Thiophene/Phenylene Co-Oligomer Investigated by Theoretical and Experimental Studies, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c06311

5601 David Ignacio Ramirez-Palma, Fernando Cortes-Guzman, From Linnett-Gillespie Model to the Polarization of the Spin Valence Shells of Metals in Complexes, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp02064h

5602 Alvi Muhammad Rouf, Chenshu Dai, Shicheng Dong, Jun Zhu, Screening Borane Species for Dinitrogen Activation, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01754

5603 C. Sivakumar, V. Balachandran, B. Narayana, et al., Molecular spectroscopic investigation, quantum chemical, molecular docking and biological evaluation of 2-(4-Chlorophenyl)-1-[3-(4-chlorophenyl)-5-[4-(propan-2-yl) phenyl-3, 5-dihydro-1H-pyrazole-yl] ethanone, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020313338

5604 Sheng-Yi Yang, Qi-Sheng Tian, You-Jun Yu, et al., Sky-Blue Thermally Activated Delayed Fluorescence with Intramolecular Spatial Charge Transfer Based on a Dibenzothiophene Sulfone Emitter, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c01200

5605 Bing Wang, Guo-Yi Cui, Bing-Bing Zhang, et al., Novel axial substituted subphthalocyanine and its TiO2 photocatalyst for degradation of organic water pollutant under visible light, Opt Mater., 109, 110202 (2020) https://www.sciencedirect.com/science/article/pii/S0925346720305450

5606 Mojdeh Rafizadeh, ShahiSotoodeh Bagheri, The effect of metal alkali cations on the properties of hydrogen bonds in tautomeric forms of adenine – guanine mismatch, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/pii/S1093326320304940

5607 Xiao-Juan Lu, Cai-Rong Zhang, Ji-Jun Gong, et al., Optoelectronic properties of diathiafulvalene- functionalized diketopyrrolopyrrole-fullerene molecular dyad, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520307460

5608 Yang Liu, Yuangang Xu, Feng Yang, et al., Achieving good molecular stability in nitrogen-rich salts based on polyamino substituted furazan-triazole, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c00795

5609 Wanrun Jiang, Rui Wang, Xueguang Ren, et al., Zero-point fluctuation of hydrogen bond in water dimer from ab initio molecular dynamics, Chin. Phys. B (2020) https://iopscience.iop.org/article/10.1088/1674-1056/abab6d/meta

5610 Min Tan, Tao Li, Bo Shang, Henan Cui, Quantum chemical prediction of the spectroscopic properties and ionic composition of the molten NaF-AlF3 salts, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220333523

5611 Abir Sagaama, Noureddine Issaoui, Design, molecular docking analysis of an anti-inflammatory drug, computational analysis and intermolecular interactions energy studies of 1-benzothiophene-2-carboxylic acid, Comput. Biol. Chem., 88, 107348 (2020) https://www.sciencedirect.com/science/article/pii/S147692712030493X?via%3Dihub

5612 Stefano Borocci, Felice Grandinetti, Francesca Nunzi, Nico Sanna, Classifying the chemical bonds involving the noble-gas atoms, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj01927e

5613 Chunrui Wanga, Junfeng Shaoa, Fei Chena, Xiaowei Sheng, Excited-state absorption for zinc phthalocyanine from linear-response time-dependent density functional theory, RSC Adv., 10, 28066 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra01612h

5614 Qungui Wang, Zhaoyi Zeng, Yuanzuo Li, Xiangrong Chen, Efficient strategies for improving the performance of EDOT derivatives and TPA derivatives-based hole transport materials for perovskite solar cells, Solar Energy, 208, 10 (2020) https://www.sciencedirect.com/science/article/pii/S0038092X20307313

5615 Junkui Wei, Bowen Li, Ximeng Chen, Elastic electron scattering from A@Cn (A=Ca, Mg, n=60, 20), J. Phys. B. (2020) https://iopscience.iop.org/article/10.1088/1361-6455/aba9e1/meta

5616 Yaping Quan, Yanying Zhao, Density Functional Theoretical Study on the Electronic Structure of Rh2O7+ with Low Oxidation States, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01321

5617 Sadegh Kaviani, Mohammad Izadyar, Mohammad Khavani, Mohammad Reza Housaindokht, A combined molecular dynamic and quantum mechanics study on the interaction of Fe3+ and human serum albumin relevant to iron overload disease, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220307571

5618 Yue-Hong Yin, Qian Wang, The electric fields enhance the non-covalent intermolecular interaction between H2 and (MgO)3, Chem. Phys., 539, 110925 (2020) https://www.sciencedirect.com/science/article/pii/S030101042030104X

5619 Rumyana Yankova, Aneliya Kostadinova, Lachezar Radev, DFT CALCULATIONS, CHARACTERIZATION AND IN VITRO CYTOTOXICITY OF PLATINUM(II) COMPLEX OF 3-AMINO-1,2,4-TRIAZOLE, J. Chem. Technol. Metallurgy, 55, 965 (2020) https://dl.uctm.edu/journal/node/j2020-5/7_19-240_p965-978.pdf

5620 Zhe‐Peng Deng, Da‐Gang Zhou, Mechanisms of Csp2–H functionalization of aldehydes with triplet O2 catalyzed by NHPI: A density functional theory investigation, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4112

5621 Mingxia Li, Qiujun Lu, Meiling Liu, et al., Photo-induced charge separation via double electron transfer mechanism in nitrogen vacancies g-C3N5/BiOBr for the photoelectrochemical nitrogen reduction, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c11894

5622 Rajamani Akilan, Saravanan Vinnarasi, Subramani Mohanapriya & Ramasamy Shankar, Adsorption of H2 molecules on B/N-doped defected graphene sheets—a DFT study, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01578-w

5623 Yan Liu, Siyi Jiang, Qiang Shi, et al., Kinetics investigation on the pyrolysis of isobutyric anhydride and isobutyric acid, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c02434

5624 Saied M. Soliman, Ayman El‐Faham, Sobhy E. El Silk, Novel one‐dimensional polymeric Cu(II) complexes via Cu(II)‐assisted hydrolysis of the 2,4‐bis (3,5‐dimethyl‐1H‐pyrazol‐1‐yl)‐6‐methoxy‐1,3,5‐triazine pincer ligand: Synthesis, structure, and antimicrobial activities, Appl. Organomet. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.5941

5625 Oona Lehtonen, UUDET POLYMEERIDONORIT JA FULLEREENITTOMAT PIENIMOLEKYYLISET AKSEPTORIT POLYMEERIAURINKOKENNOISSA, Bachelor's thesis of Yliopistonlehtori, dosentti Terttu Hukka (2020) https://trepo.tuni.fi/bitstream/handle/10024/121039/LehtonenOona.pdf?sequence=2

5626 Jianfei Sun, Dandan Han, Dudley E.Shallcross, et al., Theoretical studies on the heterogeneous ozonolysis of syringol on graphene: mechanism, kinetics and ecotoxicity assessment, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/pii/S1385894720326127

5627 Shuang-jun Chang, Hai-long Bai, Fu-de Ren, et al., Theoretical prediction of the impact sensitivities of energetic C-nitro compounds, J. Mol. Model., 26, 219 (2020) https://link.springer.com/article/10.1007/s00894-020-04481-7

5628 Nabil Omri, Yuxiang Bu, Azomethine ylide addition impact on functionalized [60]Fullerene and [60]Boron-Nitride: Anticancer Doxorubicin and Boronic Chalcone drugs binding characteristics with mono- and bis-nanocarriers, Coll. Surf. B., 196, 111277 (2020) https://www.sciencedirect.com/science/article/pii/S0927776520306330

5629 Melek Hajji, Jamelah S.Al-Otaibi, Marwa Belkhiria, et al., Structural and computational analyses of a 2-propanolaminium-chlorocadmate(II) assembly: Pivotal role of hydrogen bonding and H—H interactions, J. Mol. Struct., 1223, 128998 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020313211

5630 Qianlin Fu, Jie Zhang, Shaohui Zheng, Prediction of key photoelectric parameters at the interface of new subAPPC/C60 organic solar cell, Mater. Chem. Phys., 255, 123616 (2020) https://www.sciencedirect.com/science/article/pii/S0254058420309780

5631 Sha Ding, Aixiang Xu, Aokui Sun, et al., An Excited State Intramolecular Proton Transfer-Based Fluorescent Probe with a Large Stokes Shift for the Turn-on Detection of Cysteine: A Detailed Theoretical Exploration, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c02393

5632 Kayvan Saadat, Ali Shiri, Borislav Kovačević, A Step Forward to Stronger Neutral Organic Superbases: Fused Troponimines, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c01466

5633 Aqeel A. Hussein, Hafiz S. Ali, Revealing Mechanism and Origin of Reactivity of Au(I)-Catalyzed Functionalized Indenone Formation of Cyclic and Acyclic Acetals of Alkynylaldehydes, ChemRxiv (2020) https://chemrxiv.org/articles/Revealing_Mechanism_and_Origin_of_Reactivity_of_Au_I_-Catalyzed_Functionalized_Indenone_Formation_of_Cyclic_and_Acyclic_Acetals_of_Alkynylaldehydes/12745529/1

5634 Youngsuk Kim, Jung Eun Byeon, Gu Yoon Jeong, et al., 1,2-Dicarbonyl Radicals with Exceptional Physiological and Chemical Stability, ChemRxiv (2020) https://chemrxiv.org/articles/1_2-Dicarbonyl_Radicals_with_Exceptional_Physiological_and_Chemical_Stability/12732011/1

5635 Alicia Rey Planells, Arturo Espinosa Ferao, Accurate Ring Strain Energy Calculations on Saturated Three-Membered Heterocycles with One Group 13–16 Element, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01316

5636 Amrit Sarmah, Pavel Hobza, Directly linked metalloporphyrins: A quest for the bio-inspired materials, Mater. Adv. (2020) https://pubs.rsc.org/en/Content/ArticleLanding/2020/MA/D0MA00461H

5637 Jia Zhao, Qi Lei, Fang He, et al., Influence of geometry of mobile countercations on conductivity, polarization and electrorheological effect of polymeric anionic liquids at ice point temperature, Polymer (2020) https://www.sciencedirect.com/science/article/pii/S0032386120306546

5638 Ruixue Wu, Caifeng Bi, Dongmei Zhang, et al., Highly selective, sensitive and stable three-dimensional luminescent metal-organic framework for detecting and removing of the antibiotic in aqueous solution, Microchem. J. (2020) https://www.sciencedirect.com/science/article/pii/S0026265X20318051

5639 Ge Yan, Zhengyang Gao, Mingliang Zhao, et al., A comprehensive exploration of mercury adsorption sites on the carbonaceous surface: A DFT study, Fuel, 282, 118781 (2020) https://www.sciencedirect.com/science/article/pii/S0016236120317774

5640 Cihan Ozen, Toshifumi Satoh, Satoshi Maeda, A theoretical study on the alkali metal carboxylate‐promoted L‐Lactide polymerization, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26386

5641 Aleksei A. Anisimov, Ivan V. Ananyev, Interatomic exchange‐correlation interaction energy from a measure of quantum theory of atoms in molecules topological bonding: A diatomic case, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26390

5642 Mahsa Aliakbarzadeh Roudsary,Karim Zare, Hossein Aghaei, Majid Monajjemi, Electron Densities & Cyclo-Voltammetry Studies of Mg, Al and Ca Calix-Aren Complexes, Lett. Appl. Nanobiosci., 9, 1320 (2020) https://nanobioletters.com/wp-content/uploads/2020/07/2284680893.13201332.pdf

5643 Xiaoxiao Xiao, Shuai Li, Hua Geng, et al., Thermally Activated Delayed Fluorescence from Locally Excited State: Theoretical Prediction and Experimental Validation, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Thermally_Activated_Delayed_Fluorescence_from_Locally_Excited_State_Theoretical_Prediction_and_Experimental_Validation/12727649

5644 Fan Qi, Jirong Song, Jie Huang, et al., Synthesis, spectral characteristics, weak interactions, electronic properties and biological activity of (E)-1-(4-hydroxybenzylidene)-4-(3-isopropylphenyl)thiosemicarbazone: An experimental and theoretical approach, J. Mol. Struct., 1224, 129044 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020313673

5645 Yujie Dai, Chen Lu, Lin Liang, et al., Visible Light Electromagnetic Interaction of PM567 Chiral Dye for Asymmetric Photocatalysis, a First-Principles Investigation, Catalysts, 10, 882 (2020) https://www.mdpi.com/2073-4344/10/8/882/htm

5646 D. V. Ovsyannikov, S. V. Zelentsov, Reactivity of Aliphatic and Aromatic Nitrocompounds in the Triplet State with Respect to Amines, Russ. J. Phys. Chem. A (2020) https://link.springer.com/article/10.1134/S0036024420080221

5647 Yang Liu, Cong-Zhi Wang, Qun-Yan Wu, et al., Theoretical Prediction of the Potential Applications of Phenanthroline Derivatives in Separation of Transplutonium Elements, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01271

5648 Maryam Hesabi, Ghasem Ghasemi, A CAM-B3LYP DFT Investigation of Atenolol Adsorption on the Surface of Boron Nitride and Carbon Nanotubes and Effect of Surface Carboxylic Groups, Russ. J. Phys. Chem. A, 94, 1678 (2020) https://link.springer.com/article/10.1134/S0036024420080117

5649 Xin Xu, Ruo-Nan Bian, Shuang-Zhu Guo, et al., A new asymmetric salamo-based chemical sensor for dual channel detection of Cu2+ and B4O72−, Inorg. Chim. Acta (2020) https://www.sciencedirect.com/science/article/abs/pii/S0020169320311452

5650 Rongqiang Liu, Luyong Wu, Huajie Feng, et al., The Study on the interactions of two 1,2,3-triazoles with several biological macromolecules by multiple spectroscopic methodologies and molecular docking, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520307745

5651 Shi-Xiong Li, Zheng-Ping Zhang, Zheng-Wen Long, De-Liang Chen, Structures, Electronic, and Spectral Properties of Doped Boron Clusters MB120/– (M = Li, Na, and K), ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c02693

5652 Endong Wang, Wen Wu Xu, Beien Zhu, Yi Gao, Understanding the Chemical Insights of Staple Motifs of Thiolate‐Protected Gold Nanoclusters, Small (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202001836

5653 Chao Yuan, Yao Zhou, Yujie Zhu, et al., Polymer/molecular semiconductor all-organic composites for high-temperature dielectric energy storage, Nat. Commun., 11, 3919 (2020) https://www.nature.com/articles/s41467-020-17760-x

5654 Juan Li, Lei Zheng, Rongmei Wang, et al., Synergistic Combination of Sodium Aescinate-Stabilized, Polymer-Free, Twin-Like Nanoparticles to Reverse Paclitaxel Resistance, Int. J. Nanomed. (2020) https://www.dovepress.com/synergistic-combination-of-sodium-aescinate-stabilized-polymer-free-tw-peer-reviewed-fulltext-article-IJN

5655 Xue Yin, Li-Long Luo, Hui Li, et al., Theoretical insights on Type I/II photoreactions of potential Zn(II) polypyridyl photosensitizers for two-photon photodynamic therapy, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520307502

5656 Liu Jie, Fan Jianzhong, Zhang Kai,et al., Perspective for aggregation-induced delayed fluorescence mechanism: A QM/MM study, Chin. Phys. B (2020) http://cpb.iphy.ac.cn/EN/abstract/abstract75970.shtml

5657 Qianqian Li, Rongfang Chen, Wensheng Xia, Huilin Wan, Density functional theory study on the C—H bond activation of methane by Pd doped CeO2 cluster, J. Xiamen Univ. (2020) http://jxmu.xmu.edu.cn/en/oa/darticle.aspx?type=view&id=20200406

5658 Si Li, Taobo Huang, Penghui Du, et al., Photocatalytic transformation fate and toxicity of ciprofloxacin related to dissociation species: Experimental and theoretical evidences, Water Res. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0043135420308228

5659 Xiangyun Zhang, Yuzhu Liu, Xinyu Ma, et al., Tuning the optical properties of (TiO2)2 via the electric field, Optik (2020) https://www.sciencedirect.com/science/article/abs/pii/S0030402620312316

5660 Khanh B. Vu, Truong Le Phuc Nhi, Van V.Vu, SonTung Ngo, How do magnetic, structural, and electronic criteria of aromaticity relate to HOMO – LUMO gap? An evaluation for graphene quantum dot and its derivatives, Chem. Phys. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0301010420307011

5661 Mahdi Ghadiri, Mohammad Ghashghaee, Mehdi Ghambarian, Defective phosphorene for highly efficient formaldehyde detection: Periodic density functional calculations, Phys. Lett. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S0375960120306599

5662 Yu Zhang, Xiao-Yun Zhao, Miao Yan, Si-Dian Li, From inverse sandwich Ta2B7+ and Ta2B8 to spherical trihedral Ta3B12−: prediction of the smallest metallo-borospherene, RSC Adv., 10, 29320 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra05570k

5663 K. Venil, A. Lakshmi, V. Balachandran, et al., FT-IR and FT-Raman investigation, quantum chemical analysis and molecular docking studies of 5-(4-Propan-2-yl)benzylidene)-2-[3-(4-chlorophenyl)-5[4-(propan-2-yl)phenyl-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol-4(5H)-one, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020313922

5664 Qing Zhang, Yuanyuan Li, Zexing Cao, Oxygen migration and optical properties of the coronene oxides and their persulfurated derivatives: Insight into the electric field effect and the oxygen-site dependence, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03381b

5665 Xiulin An, Jianqu Han, Influence of alkali substituents on the strength, properties, and nature of tetrel bond between TH3F and pyridine, J. Mol. Model., 26, 224 (2020) https://link.springer.com/article/10.1007/s00894-020-04499-x

5666 Xinying Li, Theoretical investigation on interactions between coinage-metal and IIIA-atom, J. Mol. Model., 26, 227 (2020) https://link.springer.com/article/10.1007/s00894-020-04504-3

5667 Yuchen Zhang, Kai Zhang, Yuying Ma, et al., Tunable lifetime and efficiency for room temperature phosphorescent liquid by modulating the length and number of alkyl chain, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03401k/

5668 Jinpeng Zhang, Hongfeng Gao, Nini Yuan, et al., Insights into the intrinsic interaction between series of C1 molecules and surface of NiO oxygen carriers involved in chemical looping processes, Chin. J. Chem. Eng. (2020) https://www.sciencedirect.com/science/article/abs/pii/S100495412030375X

5669 Yun Wang, Lihua Kang, Selective hydrogenation of acetylene catalyzed by nickel and nitrogen-doped C34: A density functional theory study, Chem. Phys. Lett., 757, 137871 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420307867

5670 Xiaojun Wei, Xiaodan Huang, Yan Zeng, et al., Longer and Stronger: Improving Persistent Luminescence in Size-Tuned Zinc Gallate Nanoparticles by Alcohol-Mediated Chromium Doping, ACS Nano (2020) https://pubs.acs.org/doi/abs/10.1021/acsnano.0c05655

5671 Xiao Zhang, Yang Wang, Meng Gu, et al., Molecular engineering of dispersed nickel phthalocyanines on carbon nanotubes for selective CO2 reduction, Nature Energy (2020) https://www.nature.com/articles/s41560-020-0667-9

5672 Mahdi Ghadiri, Mohammad Ghashghaee, Mehdi Ghambarian, Influence of NiO decoration on adsorption capabilities of black phosphorus monolayer toward nitrogen dioxide: periodic DFT calculations, Mol. Simulat. (2020) https://www.tandfonline.com/doi/abs/10.1080/08927022.2020.1802023?journalCode=gmos20

5673 Juganta K Roy, Supratik Kar, Jerzy Leszczynski, Revealing the Photophysical Mechanism of N,N′-diphenyl-aniline based Sensitizers with D–D––A Framework: Theoretical Insights, ACS Sustainable Chem. Eng. (2020) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c04061

5674 T. Pooventhiran, Utsab Bhattacharyya, D. Jagadeeswara Rao, et al., Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01607-8

5675 Swaroop Chandra, B Suryaprasad, Nagarajan Ramanathan, Sundararajan Kalyanasundaram, Dominance of Unique P…π Phosphorus Bonding with π donors: Evidence Using Matrix Isolation Infrared Spectroscopy and Computational Methodology, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp02880k/

5676 Yaoxiao Zhao, Kun Yuan, Yan-Bo Han, et al., Theoretical Insight into Thermodynamically Optimal U@C84: Three-Electron Transfer Rather Than Four-Electron Transfer, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01756

5677 Yoan Hidalgo‐Rosa, Manuel A. Treto‐Suárez, Eduardo Schott, Sensing mechanism elucidation of a chemosensor based on a metal‐organic framework selective to explosive aromatic compounds, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26404

5678 Shizhuo Hu, Yi Wang, Wenjun Zhou, et al., Dielectric Properties of CF3SO2F/N2 and CF3SO2F/CO2 Mixtures as a Substitute to SF6, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c03401

5679 Mohammad Azam, Saud I.Al-Resayes, Agata Trzesowska-Kruszynska, et al., Dinuclear uranyl coordination compound: Structural investigations and selective fluorescence sensing properties, Polyhedron (2020) https://www.sciencedirect.com/science/article/abs/pii/S0277538720304022

5680 Rongchuan Su, Yuyao Zhao, Feng Yang, et al., Triazolotriazine-based thermally activated delayed fluorescence materials for highly efficient fluorescent organic light-emitting diodes (TSF-OLEDs), Sci. Bull. (2020) https://www.sciencedirect.com/science/article/pii/S2095927320305442

5681 Zhefu Wu, Li Dongsheng, Guangming Yan, et al., Heat-resistant and shape-memory metallo-supramolecules with simultaneously switchable fluorescence behavior supported by tridentate N3 group, Polymer (2020) https://www.sciencedirect.com/science/article/pii/S0032386120307138

5682 Cheng Liu, Dongdong Zhang, Lian Duan, A novel anthracene derivative with an asymmetric structure as an electron transport material for stable Rec. 2020 blue organic light-emitting diodes, Int. Inform. Display (2020) https://www.tandfonline.com/doi/full/10.1080/15980316.2020.1804003

5683 Yuliang Wu, Xiaoyu Jin, Yang Liu, et al., Facile synthesis of solar light-driven Z-scheme Ag2CO3/TNS-001 photocatalyst for the effective degradation of naproxen: mechanisms and degradation pathways, Sep. Purif. Technol. (2020) https://www.sciencedirect.com/science/article/pii/S1383586620320724

5684 K. Abbiche, H. Mohammad-Salim, M. Salah, et al., Insights into the mechanism and regiochemistry of the 1,3-dipolar cycloaddition reaction between benzaldehyde and diazomethane, Theor. Chem. Acc., 139, 148 (2020) https://link.springer.com/article/10.1007/s00214-020-02662-4

5685 Xu Lian, Zhirui Ma, Zhonghan Zhang, et al., An in-situ spectroscopy investigation of alkali metal interaction mechanism with the imide functional group, Nano Res. (2020) https://link.springer.com/article/10.1007/s12274-020-2991-6

5686 Teng-Fei He, Ai-Min Ren, Yuan-Nan Chen, et al., Molecular-Level Insight of Cu(I) Complexes with the 7,8-Bis(diphenylphosphino)-7,8-dicarba-nido-undecaborate Ligand as a Thermally Activated Delayed Fluorescence Emitter: Luminescent Mechanism and Design Strategy, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00980

5687 Alex N. Manin, Ksenia V. Drozd, Artem Olegovich Surov, et al., Identification of previously unreported co-crystal form of acetazolamide: a combination of multiple experimental and virtual screening methods, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp02700f

5688 Zhu-Zhu Sun, Mengyao Hao, Shuai Feng, et al., Boosting performance of D-A-D type hole-transporting materials for perovskite solar cells via tuning the acceptor group, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj03306e

5689 Maria Khrenova, Vladimir G. Tsirelson, Alexander Nemukhin, Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp03560b

5690 Qingqing Yang, Xin Yao, Xin Yang, Influence of N-Base and O-Base Hybridization on Triel Bonds, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c03394

5691 Arturo Espinosa Ferao, Antonio García Alcaraz, Salvador Zaragoza Noguera, Rainer Streubel, Terminal Phosphinidene Complex Adducts with Neutral and Anionic O-Donors and Halides and the Search for a Differentiating Bonding Descriptor, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01874

5692 Stefan Jungen, Eno Paenurk, Peter Chen, Synthesis, Spectroscopic, and Structural Characterization of Organyl Disulfanides and a Tetrasulfanide, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01426

5693 Jing Li, Xiao-Ni Han, He-Ye Zhou, et al., Helic[1]triptycene[3]arene: Synthesis, Complexation and Formation of [2]Rotaxane Shuttle, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c01558

5694 Irfan Yousaf, Rasheed Ahmad Khera, Javed Iqbal, et al., Isatin-derived non-fullerene acceptors for efficient organic solar cells, Mat. Sci. Semicon. Proc., 121, 105345 (2020) https://www.sciencedirect.com/science/article/pii/S1369800120312816

5695 Olivia Hull, David B Lingerfelt, Xiaosong Li, Christine M. Aikens, Electronic Structure and Nonadiabatic Dynamics of Atomic Silver Nanowire-N2 Systems, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c02979

5696 Sourav Saha Roy, Sabyasachi Roy Chowdhury, Sabyashachi Mishra, Sanjib Kumar Patra, Role of Substituents at 3‐position of Thienylethynyl Spacer on Electronic Properties in Diruthenium(II) Organometallic Wire‐like Complexes, Chem. Asian J. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.202000755

5697 Xiao Zhang, Qin Yang, Yunhe Lang, et al., The Rationale of 3,3’,5,5’-Tetramethylbenzidine (TMB) as the Chromogenic Substrate in Colorimetric Analysis, Anal. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.0c02149

5698 Luis Sanhueza, Diego Cortés‐Arriagada, Ramiro Díaz, et al., Effect on the aromaticity of heterocyclic ligands by coordination with ruthenium electron‐withdrawing metal centers, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26412

5699 Mohammad Izadyar, Mojtaba Rezaeian, Alexey Victorov, Theoretical Study on the Absorption of Carbon dioxide by DBU-based Ionic Liquids, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp03612a

5700 Jean Moto Ongagna, Aymard Didier Tamafo Fouegue, Baruch Ateba Amana, et al., B3LYP, M06 and B3PW91 DFT assignment of nd8 metal-bis-(N-heterocyclic carbene) complexes, J. Mol. Model., 26, 246 (2020) https://link.springer.com/article/10.1007/s00894-020-04500-7

5701 Huigang Wang, Hang Xu, Qiuna Liu, Xuming Zheng, The noncoincidence phenomenon of acetonylacetone C[double bond, length as m-dash]O stretching in a binary mixture and the aggregation-induced split theory, RSC Adv., 10, 30982 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra02932g

5702 Sofian Gatfaoui, Noureddine Issaoui, Thierry Roisnel, Houda Marouani, Synthesis, experimental and computational study of a non-centrosymmetric material 3-methylbenzylammonium trioxonitrate, J. Mol. Struct., 1225, 129132 (2021) https://www.sciencedirect.com/science/article/abs/pii/S002228602031454X

5703 Shuang Ni, Feng-Yang Bai, Xiumei Pan, Can nitrous acid contribute to atmospheric new particle formation from nitric acid and water? New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj02992k/

5704 Abutaleb Alinejad, Heidar Raissi, Hassan Hashemzadeh, Development and evaluation of a pH-responsive and water-soluble drug delivery system based on smart polymer coating of graphene nanosheets: an in silico study, RSC Adv., 10, 31106 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra06705a

5705 Jiaqi Tian, Gaobo Wang, Zheng-Hang Qi, Jing Ma, Ligand Effects of BrettPhos and RuPhos on Rate-Limiting Steps in Buchwald–Hartwig Amination Reaction Due to the Modulation of Steric Hindrance and Electronic Structure, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01528

5706 Yasir Altaf, Muhammad Yar, Muhammad Ali Hashmi, Main-group metal cyclophane complexes with high coordination numbers, RSC Adv., 10, 30796 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra05303a

5707 Yujun Li, Naixia Lv, Chao Wang, et al., Theoretical Prediction of F-Doped Hexagonal Boron Nitride: A Promising Strategy to Enhance the Capacity of Adsorptive Desulfurization, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1093326320305040

5708 Mahmoud A. A. Ibrahim, Nayra A. M. Moussa, Unconventional Type III Halogen···Halogen Interactions: A Quantum Mechanical Elucidation of σ-Hole···σ-Hole and Di-σ-Hole Interactions, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c02887

5709 Shuang Deng, Chenxi Qu, Yinchun Jiao, et al., Insights into 2-Indolylmethanol-Involved Cycloadditions: Origins of the Regioselectivity and Enantioselectivity, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c01123

5710 Steve Scheiner, The F-Halogen Bond: Conditions for its Existence, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c06803

5711 Stephanie Boer, Li-Juan Yu, Tobias Gene, What’s in an Atom? a Comparison of Carbon and Silicon-Centered Amidinium···carboxylate Frameworks, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/What_s_in_an_Atom_a_Comparison_of_Carbon_and_Silicon-Centered_Amidinium_carboxylate_Frameworks/12812000/1

5712 S. Christopher Jeyaseelan, A. Milton Franklin Benial, Spectroscopic characterization, DFT studies, molecular docking and cytotoxic evaluation of 4‐nitro‐indole‐3‐carboxaldehyde: A potent lung cancer agent, J. Mol. Recognit. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jmr.2872

5713 Feiyan Li, Muzhen Li, Jianzhong Fan, et al., Theoretical Study on Thermally Activated Delayed Fluorescence Emitters in White Organic Light-emitting Diodes: Emission Mechanism and Molecular Design, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c06695

5714 Mahmoud A. A. Ibrahim, Ebtisam M. Z. Telb, σ-Hole and Lone-Pair Hole Interactions in Chalcogen-Containing Complexes: A Comparative Study, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c02362

5715 Yunsheng Xue, Yunping Liu, Yuxin Xie, Antioxidant activity and mechanism of dihydrochalcone C-glycosides: Effects of C-glycosylation and hydroxyl groups, Phytochem., 179, 112393 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0031942220301400

5716 Gourhari Jana, Pratim K. Chattaraj, Effect of substitution on the bonding in He dimer confined within dodecahedrane: A computational study, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26403

5717 Klamm, Bonnie Ellen, Exploring the f-Block through Non-aqueous Coordination Chemistry, Dissertation of The Florida State University (2020) https://search.proquest.com/openview/7bd1064b28e62d1663b81a3add751794/1?pq-origsite=gscholar&cbl=18750&diss=y

5718 Yong Huang, Shasha Liu, Yishuang Wu, et al., Volatile-char interactions during biomass pyrolysis: Contribution of amino group on graphitized carbon nanotube to xylose evolution based on experimental and theoretical studies, Fuel, 282, 118921 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0016236120319177

5719 Wei Wu, Yang Yang, Bijia Wang, et al., The effect of the degree of substitution on the solubility of cellulose acetoacetates in water: A molecular dynamics simulation and density functional theory study, Carbohyd. Res., 496, 108134 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0008621520303438

5720 Ruize Sun, Guangqian Luo, Xian Li, et al., Theoretical Research on Role of Sulfur Allotropes on Activated Carbon Surface in Adsorbing Elemental Mercury, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720327674

5721 Alberto Gutiérrez, Mert Atilhan, Santiago Aparicio, Behavior of Antibiotics in Natural Deep Eutectic Solvents, J. Chem. Eng. Data (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jced.0c00519

5722 Jie Chen, Siyuan Liu, Meng Li, et al., A density functional theory and information-theoretic approach study of chiral molecules in external electric fields, Chem. Phys. Lett., 757, 137858 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420307739

5723 Yan-Zhen Zheng, Yu Zhou, Geng Deng, et al., Structures and non-covalent interaction behaviours of binary systems containing the ionic liquid 1-(2’-hydroxylethyl)-3-methylimidazolium bis(trifluoromethylsulfonyl)imide and chloroform, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520308222

5724 S.Sevvanthi, S.Muthu, M.Raja, et al., PES, molecular structure, spectroscopic (FT-IR, FT-Raman), electronic (UV-Vis, HOMO-LUMO), quantum chemical and biological (docking) studies on a potent membrane permeable inhibitor: dibenzoxepine derivative, Heliyon, 6, e04724 (2020) https://www.sciencedirect.com/science/article/pii/S240584402031567X

5725 Sijia Gao, Mujie Huang, Zhe Sun, et al., A new mixed-ligand lanthanum(III) complex with salicylic acid and 1,10-phenanthroline: Synthesis, characterization, antibacterial activity, and underlying mechanism, J. Mol. Struct., 1225, 129096 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286020314186

5726 Xin Lu, Fengyun Wang, Wu Lei, Mingzhu Xia, The synthesis and modification of highly fluorescent carbon quantum dots for reversible detection of water‐soluble phosphonate‐HEDP by fluorescence spectroscopy, Lumin. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/bio.3935

5727 Liangjie Wang, Xianghua Wen, Juan Li, et al., Roles of defects and linker exchange in phosphate adsorption on UiO-66 type metal organic frameworks: Influence of phosphate concentration, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720328096

5728 Basudeb Dutta, Sourav Ranjan Ghosh, Apurba Ray, et al., Stabilization of Cyclic Water Tetramer and Dimer in the Crystal Host of 2D Coordination Networks: Electrical Conductivity and Dielectric Studies, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj03750h/

5729 M. Rezaei–Sameti, M. Nourian, Interaction of hydrogen sulfide with the pristine and B&N-doped beryllium oxide nanotube: DFT study, J. Sulfur. Chem. (2020) https://www.tandfonline.com/doi/abs/10.1080/17415993.2020.1807020

5730 Evgenia D. Voronova, Igor E. Golub, Alexander Pavlov, et al., Dichotomous Si–H Bond Activation by Alkoxide and Alcohol in Base-Catalyzed Dehydrocoupling of Silanes, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01293

5731 Zijie Qiu, Sobi Asako, Yunbin Hu, et al., Negatively Curved Nanographene with Heptagonal and [5]Helicene Units, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c05504

5732 Pavan Mandapati, Jason D. Braun, Issiah B. Lozada, et al., Deep-Red Luminescence from Platinum(II) Complexes of N^N–^N-Amido Ligands with Benzannulated N-Heterocyclic Donor Arms, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01584

5733 Ortiz, Dyson-orbital concepts for description of electrons in molecules, J. Chem. Phys., 153, 070902 (2020) https://aip.scitation.org/doi/full/10.1063/5.0016472

5734 TUUVA KASTINEN, Molecular Level Understanding of Conjugated Organic Solar Cell Materials - a Computational Study, Tampere University Dissertations (2020) https://trepo.tuni.fi/bitstream/handle/10024/122867/978-952-03-1608-2.pdf?sequence=2

5735 Nabil Al-Zaqri, T. Pooventhiran, Ali Alsalme, et al., Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220337302

5736 Bin Jiang, Shuai Hou, Luhong Zhang, et al., Ether-linked diamine carboxylate ionic liquid aqueous solution for efficient absorption of SO2, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c02877

5737 Xiao Luo, Yunfan Yang, Yongqing Li, Theoretical insights into ESIPT mechanism of the two protons system BH-BA in dichloromethane solution, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220337715

5738 Elambalassery G. Jayasree, Chinthu Sukumar, Suseeladevi Asha, A theoretical insight into the reducing properties of bicyclic dithia hydrocarbons and hetero-bicyclic dithiolopyrrolone compounds with rotation-restricted planar disulfide linkage, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01613-w

5739 J.Priscilla, D.Arul Dhas, I.Hubert Joe, S.Balachandran, Spectroscopic, quantum chemical, hydrogen bonding, reduced density gradient analysis and anti-inflammatory activity study on piper amide alkaloid piperine and wisanine, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S002228602031468X

5740 Adam Jaroš, Cina Foroutan-Nejad, Michal Straka, From π Bonds without σ Bonds to the Longest Metal–Metal Bond Ever: A Survey on Actinide–Actinide Bonding in Fullerenes, Inorg. Chem. (2020) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.0c01713

5741 Guang-Bin Shen, Li Xie, Hao-Yun Yu, et al., Theoretical investigation on the nature of 4-substituted Hantzsch esters as alkylation agents, RSC Adv., 10, 31425 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra06745h

5742 Yuwen Hub, Tuzhi Xiong, M.-Sadeeq Jie Tang Balogun, Enhanced Metallicity Boosts Hydrogen Evolution Capability of Dual-Bimetallic Ni-Fe Nitride Nanoparticles, Mater. Today Phys. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2542529320300912

5743 Dhritabrata Pal, Sumit Kumar Agrawal, Amrita Chakraborty, Shamik Chakraborty, Competition between hydrogen bond and halogen bond in [CH3OH-CCl4] complex: A matrix isolation IR spectroscopy and computational study, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03855e/

5744 Yueyan Wang, Peifeng Su, Why Can Cationic Halogen Bond Donors Activate the Ritter-Type Solvolysis of Benzhydryl Bromide but Cationic Hydrogen Bond Donors Can Not? ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c03000

5745 Lucas Frédéric, Alaric Desmarchelier, Romain Plais, et al., Maximiz-ing Chiral Perturbation on Thermally Activated Delayed Fluorescence Emitters and Elaboration ofthe First Top-Emission Circularly Polarized OLED. Advanced Functional Materials, Wiley (2020) https://hal-cea.archives-ouvertes.fr/cea-02919912/file/Dognon_AFM2020_V0.pdf

5746 Solmaz Abdolahi Joneghani, Zeinab Biglari, Alireza Gholipour, Alkali Metal Doping for Enhancement of Nonlinear Optical Properties of Dicyclopenta[4,3,2,1-ghi:4′,3′,2′,1′-pqr]perylene: A New Bowl-Shaped Fragment of Fullerene C70, J. Inorg. Organomet. P. (2020) https://link.springer.com/article/10.1007/s10904-020-01715-2

5747 Wenlei Qin, Zhuang Lin, Huiyu Dong, et al., Kinetic and mechanistic insights into the abatement of clofibric acid by integrated UV/ozone/peroxydisulfate process: A modeling and theoretical study, Water Res. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0043135420308721

5748 Yafei Luo, Zheng Huang, Zhong-Zhu Chen, et al., Strategy Used to Control Mechanism of Homogeneous Alkyne/Olefin Hydrogenation: AIMD Simulations and DFT Calculations, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c01021

5749 Gui-Duo Jiang, Li-Hui Mou, Jiao-Jiao Chen, et al., Reactivity of Neutral Tantalum Sulfide Clusters Ta3Sn (n = 0–4) with N2, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c06462

5750 Aliakbar Ahmadi, Mohamad Z. Kassaee, Mojgan Ayoubi‐Chianeh, Alireza Fattahi, Gold at crossroads of radical generation and scavenging at density functional theory level: Nitrogen and oxygen free radicals versus their precursors in the face of nanogold, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4126

5751 Paul Pozo-Guerron, Luis E.Seijas, Jose Luis Burgos, A topological study of the haxacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420308277

5752 K. Arulaabaranam, G. Mani, S. Muthu, Computational assessment on wave function (ELF, LOL) analysis, molecular confirmation and molecular docking explores on 2-(5-Amino-2- Methylanilino)-4-(3-pyridyl) pyrimidine, Chem. Data Collect. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2405830020302305

5753 Mohammad Razmkhah, Saber Moghadam, Mahdi Pourafshari Chenar, Fatemeh Moosavi, Potential of diamines for absorption of SO2: Effect of methanol group, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220326891

5754 Maxim S. Likhanov, Valeriy Yu. Verchenko, et al., Electron-Precise Semiconducting ReGa2Ge: Extending the IrIn3 Structure Type to Group 7 of the Periodic Table, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01805

5755 Yi Wang, Ge Guo, Jialin Gao, et al., Highly Bright and Color Tunable Carbon Dots:Multicenter-Emitting Fluorescence and Dynamics Monitoring Oxidative Stress in Vivo, Chem. Mater. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.0c01391

5756 Haigang Zhang, Chengji Zhao, Hui Na, A Modified 3D-QSAR Model Based on Ideal Point Method and Its Application in the Molecular Modification of Plasticizers with Flame Retardancy and Eco-Friendliness, Polymers, 12, 1942 (2020) https://www.mdpi.com/2073-4360/12/9/1942

5757 J. F. Van der Maelen, M. Ceroni, J. Ruiz, The X-ray constrained wavefunction of the [Mn(CO)4{(C6H5)2P-S-C(Br2)-P(C6H5)2}]Br complex: a theoretical and experimental study of dihalogen bonds and other noncovalent interactions, Acta Cryst. B76 (2020) https://scripts.iucr.org/cgi-bin/paper?xk5071

5758 Muhammad Yara, Muhammad Ali Hashmi, Khurshid Ayub, The C2N surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX3 (X = Cl, Br, I) explosives, RSC Adv., 10, 31997 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra04930a

5759 Yinge Bai, Shaojuan Zeng, Lu Bai, et al., Highly efficient dehydration from ethyl acetate with strong hydrophilic ionic liquids, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c02727

5760 Teng Teng, Kai Li, Gang Cheng, et al., Lighting Silver(I) Complexes for Solution-Processed Organic Light-Emitting Diodes and Biological Applications via Thermally Activated Delayed Fluorescence, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01054

5761 Krishnan Sarojini Devia, Palaniappan Subramani, Namadevan Sundaraganesan, et al., Synthesis, spectra, electronic structure, molecular docking and cytotoxicity investigation on 2-(piperidin-1-ylmethyl)-isoindoline-1,3-dione – A Mannich base system, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020314733

5762 Palanisamy Rajakannu, Hyung Suk Kim, Woochan Lee, et al., Naphthalene Benzimidazole Based Neutral Ir(III) Emitters for Deep Red Organic Light-Emitting Diodes, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01561

5763 Xiangyang Liu, Ziwen Li, Wei-Hai Fang, Ganglong Cui, Nonadiabatic Exciton and Charge Separation Dynamics at Interfaces of Zinc Phthalocyanine and Fullerene: Orientation Does Matter, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c05865

5764 Hossein Sabet‐sarvestani, Mohammad Izadyar, Hossein Eshghi, Molecular electrostatic potential at nuclear position as a new concept in evaluation of the substitution effects of intramolecular B/N frustrated Lewis pairs in H2 splitting and CO2 reduction, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26416

5765 Yuanyuan Huang, Chenshu Dai, Jun Zhu, Adaptive σ‐Aromaticity in an Unsaturated Three‐Membered Ring, Chem. Asian J. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.202000900

5766 Yidan Liu, Yizhong Yuan, Xiaohui Tian, Jinyu Sun, Theoretical investigation on reverse intersystem crossing from upper triplet to lowest singlet: A “hot exciton” path for blue fluorescent OLEDs, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26399

5767 Driss Fadili, Zakaria Mohyi Eddine Fahim, Si Mohamed Bouzzine, Mohamed Hamidi, Improved photovoltaic performance of phosphonic acid‐based sensitized solar cells via an electron‐withdrawing moiety: A density of functional theory study, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26431

5768 Yuhang Jiang, Edoardo Jun Mattioli, Matteo Calvaresi, Zhiyong Wang, Theoretical design of an ultrafast supramolecular rotor composed of carbon nano-rings, Chem. Commun. (2020) https://pubs.rsc.org/en/Content/ArticleLanding/2020/CC/D0CC04806B

5769 Hong-Cheng Li, Xun Tang, Sheng-Yi Yang, et al., Spatial donor/acceptor architecture for intramolecular charge-transfer emitter, Chin. Chem. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1001841720304976
5770 Li Chen, Yangzhen Feng, Yecheng Dang, et al., A deep-red emission fluorescent probe with long wavelength absorption for viscosity detection and live cell imaging, Anal. Bioanal. Chem. (2020) https://link.springer.com/article/10.1007/s00216-020-02911-2

5771 Xiaobin Bing, Zenghui Wang, Feng Wei, et al., Separation of m-Cresol from Coal Tar Model Oil Using Propylamine-Based Ionic Liquids: Extraction and Interaction Mechanism Exploration, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c02863

5772 Lin Ma, Yue Yu, Siqi Duan, et al., Enhanced solid-state photoluminescence and fluorescence spectral behaviors for an ESIPT molecule: An experimental and theoretical investigation, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S016773222030859X

5773 Lei Tan, Yongxian Li, Fenfang Deng, et al., Highly sensitive determination of amanita toxins in biological samples using β-cyclodextrin collaborated molecularly imprinted polymers coupled with ultra-high performance liquid chromatography tandem mass spectrometry, J. Chromat. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S0021967320307895

5774 Xin Li, Wanling Shen, Han Sun, et al., Theoretical studies on carbon dioxide adsorption in cation-exchanged molecular sieves, RSC Adv., 10, 32241 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra05228k

5775 Shancheng Feng, Xinghai Shen, Supramolecular assembly of ionic liquid induced by UO22+: a strategy for selective extraction-precipitation, Radiochim. Acta (2020) https://www.degruyter.com/view/journals/ract/ahead-of-print/article-10.1515-ract-2020-0038/article-10.1515-ract-2020-0038.xml

5776 Wanqiu Liu, Ziming Zhao, Tianyu Li, et al., A high potential biphenol derivative cathode: toward a highly stable air-insensitive aqueous organic flow battery, Sci. Bull. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2095927320305788

5777 Chen Zhong, He Zhao, Qingzhen Han, et al., Coupling-oxidation process promoted ring-opening degradation of 2-mecapto-5-methyl-1,3,4-thiadizaole in wastewater, Water Res. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0043135420308988

5778 Yin-Feng Wang, Xiu-Guang Yi, Tian Qin, et al., Electric Field Induced Intra-Molecular Self-Redox: Superalkali Li3N3Mg as Candidate for NLO Molecular Switches, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp03113e

5779 Panaghiotis Karamanis, Nicolás Otero, Demetrios Xenides, et al., From Pyridine Adduct of Borabenzene to (in)finite Graphene Architectures Functionalized with N→B Dative Bonds. Prototype Systems of Strong One and Two Photon Quantum Transitions Triggering Large Nonlinear Optical Responses, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c05190

5780 Xiaoyang Liu, Kathryn E O'Harra, Jason Edward Bara, Christoffer Heath Turner, Molecular Insight into the Anion Effect and Free Volume Effect of CO2 Solubility in Multivalent Ionic Liquids, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp03424j

5781 Guijie Li, Jianbing Zheng, Xiangdong Zhao, et al., Tuning the Excited State of Tetradentate Pd(II) Complexes for Highly Efficient Deep-Blue Phosphorescent Materials, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01907

5782 Yuhan Li, Zongjie Sun, Dongyu Liu, et al., Bacterial cellulose composite solid polymer electrolyte with high tensile strength and lithium dendrite inhibition for long life battery, Energ. Environ. Mater. (2020) https://onlinelibrary.wiley.com/doi/10.1002/eem2.12122

5783 Sidi Zhu, Muhammad Asim Khan, Fengyun Wang, et al., Exploration of adsorption mechanism of 2-phosphonobutane-1,2,4-tricarboxylic acid onto kaolinite and montmorillonite via batch experiment and theoretical studies, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420317994

5784 G. Naaresh Reddy, Rakesh Parida, Alvaro Muñoz-Castro, et al., Doped deltahedral organo-Zintl superalkali cations, Chem. Phys. Lett., 759, 137952 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420308678

5785 Haihua Xu, Sidi Zhu, Mingzhu Xia, Fengyun Wang, Rapid and efficient removal of diclofenac sodium from aqueous solution via ternary core-shell CS@PANI@LDH composite: experimental and adsorption mechanism study, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420318045

5786 Palanivel Sathishkumar, Zhaofa Li, Raji Govindan, et al., Zinc oxide-quercetin nanocomposite as a smart nano-drug delivery system: molecular-level interaction studies, Appl. Surf. Sci. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0169433220324983

5787 Masthan Thamim, Krishnan Thirumoorthy, Chiral discrimination in a mutated IDH enzymatic reaction in cancer: a computational perspective, Eur. Biophys. J. (2020) https://link.springer.com/article/10.1007/s00249-020-01460-x

5788 Siyuan Fang, Yun Hang Hu, Cyclo[18]carbon as an Ultra-Elastic Molecular O-Ring with Unique Mechanical Properties, Carbon (2020) https://www.sciencedirect.com/science/article/abs/pii/S0008622320308514

5789 Yan Li, Zhilin Li, Zhiqiang Zhang, A computational study on NHC-Catalyzed [3+4] annulation between isatin-derived enal and aurone-derived azadiene: Insights into mechanism and stereoselectivity, Mol. Catal., 496, 111183 (2020) https://www.sciencedirect.com/science/article/abs/pii/S2468823120304466

5790 Anjani Kumar Pandey, Mohammad Usman, Sankar Prasad Rath, Hg···Hg···Hg Interaction Stabilizes Unusual Trinuclear Double Sandwich Structure of Mercury(II) Porphyrins, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01627

5791 Mingkang Sun, Eric Gottlieb, Rui Yuan, et al., Polyene-Free Photoluminescent Polymers via Hydrothermal Hydrolysis of Polyacrylonitrile in Neutral Water, ACS Macro. Lett., 9, 1403 (2020) https://pubs.acs.org/doi/abs/10.1021/acsmacrolett.0c00410

5792 Yang Zhou, Zhilin Yang, Tong Wei, A Density Functional Theory Study toward Ring-Opening Reaction Mechanisms of 2,4,6-Trinitrotoluene’s Meisenheimer Complex for the Biodegradation of Old Yellow Enzyme Flavoprotein Reductase, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c02162

5793 Samaneh Bagheri Novir, Mohammad Reza Aram, A quantum study on novel azo-dyes containing a fullerene C60 unit as a smart material for optoelectronic applications, J. Mol. Model., 26, 258 (2020) https://link.springer.com/article/10.1007/s00894-020-04516-z

5794 Ruyu Zhu, Yan Zhang, Junxia Yang, et al., Computational insight into the mechanism and origin of high regioselectivity in the ring-opening cyclization of spirocyclopropanes with stabilized sulfonium ylides by the DFT, J. Mol. Model., 26, 255 (2020) https://link.springer.com/article/10.1007/s00894-020-04522-1

5795 Su-Qin Zhou, Qi-Ying Xia, Li-Xiao Kong, et al., Theoretical Study of Effects of Anchoring Groups on Photovoltaic Properties of a Triarylamine-Based p-Type Sensitizer, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c03522

5796 Muhammad Usman Khan, Muhammad Khalid, Muhammad Nadeem Arshad, et al., Designing Star-Shaped Subphthalocyanine-Based Acceptor Materials with Promising Photovoltaic Parameters for Non-fullerene Solar Cells, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c02766

5797 Thi Chinh Ngo, Quang Thang Trinh, Nguyen Thi Thai An, et al., SERS Spectra of the Pesticide Chlorpyrifos Adsorbed on Silver Nanosurface: The Ag20 Cluster Model, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c06078

5798 Ke-Liang Guo, Li-Xia Zhao, Zi-Wei Wang, et al., Design, Synthesis and Bioevaluation of Substituted Phenyl Isoxazole Analogs as Herbicide Safeners, J. Agric. Food Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.0c01867

5799 Yao-Xiao Zhao, Kun Yuan, Meng-Yang Li, Xiang Zhao, Oxidation states of infrequent I and common Ⅲ for gallium: tunable via medium-sized C60 and small-sized C28 fullerenes, Inorg. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/qi/d0qi00824a

5800 Ángel J. Pérez‐Jiménez, Juan C. Sancho‐García, Theoretical Insights for Materials Properties of Cyclic Organic Nanorings, Adv. Theory. Simul. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202000110

5801 Guanshun Xie, Xiaorong Lv, Peng Zhang, et al., Uncontactless detection of improvised explosives TATP realized by Au NCs tailored PPV flexible photoelectric Schottky sensor, Nano Select (2020) https://onlinelibrary.wiley.com/doi/10.1002/nano.202000044

5802 Yuangang Xu, Pengcheng Wang, Qiuhan Lin, Ming Lu, Density functional theory studies on two novel poly‐nitrogen compounds: N5+N3− and N5+N5−, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4135

5803 Shuaipeng Wang, Na Teng, Jinyue Dai, et al., Taking Advantages of Intramolecular Hydrogen Bonding to Prepare Mechanically Robust and Catalyst-free Vitrimer, Polymer (2020) https://www.sciencedirect.com/science/article/abs/pii/S0032386120308296

5804 Maria G. Khrenova, Elena O. Levina, Vladimir G. Tsirelson, Benchmark studies of hydrogen bond governing reactivity of cephalosporins in L1 metallo‐β‐lactamase: Efficient and reliable QSPR equations, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26451

5805 Adil A.Gobouri, Tariq Altalhi, Hayfa Hmoud Alkhaldi, Orthogonal hydrogen and halogen bonding facilitate intermolecular charge transfer between barbaturic acid and molecular halogens over g-C3N4 nanosheet: A comparative experimental and DFT calculations, J. Mol. Struct., 1223, 129211 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020315313

5806 Yingzhe Liu, Tao Yu, Weipeng Lai, et al., Noncovalent functionalization of graphene through physisorption of 1,1-diamino-2,2-dinitroethene: Impacts of and cooperativity between hydrogen bond and π···π interaction, J. Phys. Chem. Solids (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022369720318436

5807 Hamid Reza Ghenaatian, Mehdi Shakourian-Fard, Ganesh Kamath, Adsorption mechanism of toxic heavy metal ions on oxygen-passivated nanopores in graphene nanoflakes, J. Mater. Sci., 55, 15826 (2020) https://link.springer.com/article/10.1007/s10853-020-05113-4

5808 Tian Lu, Qinxue Chen, Ultrastrong regulation effect of electric field on cyclo[18]carbon: Phenomenon and essence, ChemRxiv (2020) http://doi.org/10.26434/chemrxiv.12919349

5809 Aymard Didier Tamafo Fouegue, Jean Hubert Nono, Nyiang Kennet Nkungli, Julius Numbonui Ghogomu, A theoretical study of the structural and electronic properties of some titanocenes using DFT, TD-DFT, and QTAIM, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01630-9

5810 Jonatan I. Sánchez S., J. F. Rivas-Silva, Dolores García-Toral, Study of weak interactions of boron nitride nanotubes with anticancer drug by quantum chemical calculations, Theor. Chem. Acc., 139, 154 (2020) https://link.springer.com/article/10.1007/s00214-020-02665-1

5811 Xiufang Hou, Yuxin Ren, Feng Fu, A density functional theory study on the electronic and adsorption characteristics of cyclo M9N9 (M = B and Al), J. Mol. Model., 26, 260 (2020) https://link.springer.com/article/10.1007/s00894-020-04520-3

5812 Lei Lü, Ju Liu, Hui Wang, Wei Jun Jin, π–ring–hole bond around difluoroethyne: stabilization of hydrogen bonding cyclohexamer and dicyclohexamer of ammonia molecules, J. Mol. Model., 26, 259 (2020) https://link.springer.com/article/10.1007/s00894-020-04515-0

5813 Siyamak Shahab, Masoome Sheikhi, Liudmila Filippovich, et al., Optimization, Spectroscopic (Excited States, UV/Vis, Polarization) Studies, FMO, ELF, LOL, QTAIM, NBO Analysis and Electronic Properties of Two New Azomethine Derivatives: A Theoretical and Experimental Investigations, Russ. J. Phys. Chem. A, 94, 1848 (2020) https://link.springer.com/article/10.1134/S0036024420090241

5814 Jiadong Zhou, Xinbo Wen, Ningning Tang, et al., Ultrafast and Long-Range Exciton Migration through Anisotropic Coulombic Coupling in the Textured Films of Fused-Ring Electron Acceptors, J. Phys. Chem. Lett., 11, 7908 (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c02569

5815 Huiqing Yang, Zhao-Xu Chen, Exploring the Mechanism and Counterion Activity Regulation in the CoIII(salen)-Catalyzed Hydration of Propylene Oxide, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03996a/

5816 Tania Kalsi, Hrishi Mitra, Tapta Kanchan Roy, et al., Comprehensive analysis of bandgap and nanotwinning in Cd(1-x)MgxS QDs, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c00851

5817 Uriel J. Rangel-Peña, Rosa L. Camacho-Mendoza, Simplicio González‐Montiel, Nonconventional C–H···Cu Interaction Between Copper Cun Clusters (n = 3–20) and Aromatic Compounds, J. Clust. Sci. (2020) https://link.springer.com/article/10.1007/s10876-020-01873-w

5818 Sebastián Rojas, Oscar Parravicini, Marcela Vettorazzi, et al., Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations, Eur. J. Med. Chem. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0223523420307649

5819 Yun-Nan Gong, Wenhui Zhong, Yang Li, et al., Regulating Photocatalysis by Spin-State Manipulation of Cobalt in Covalent Organic Frameworks, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c07206

5820 Peijie Zhang, Xingyu Tang, Yida Wang, et al.,“Distance Selected” Topochemical Dehydro-Diels-Alder Reaction of 1,4-Diphenylbutadiyne towards Crystalline Graphitic Nanorib-bons, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c08274

5821 Hassan Rasouli, Seyed Mohammad Bagher Hosseini Ghazvini, Reza Yarani, et al., Deciphering inhibitory activity of flavonoids against tau protein kinases: a coupled molecular docking and quantum chemical study, J. Biomol. Struct. Dyn. (2020) https://www.tandfonline.com/doi/abs/10.1080/07391102.2020.1814868

5822 Xueyan Dong, Lin Cheng, Jucai Yang, Europium‐linked structures and electronic properties of nanosize semiconductor EuSin0/− (n = 11‐18) clusters, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26457

5823 Earle Silva Araujo Junior, Estudo teórico da reação de polimerização do HCN em rotas abiossintéticas dos blocos fundamentais necessários à vida, Masters dissertation of FEDERAL UNIVERSITY OF AMAZONAS (2020) https://tede.ufam.edu.br/bitstream/tede/7920/8/Disserta%C3%A7%C3%A3o_EarleSilva_PPGQ.pdf

5824 Hui Li, Qiuping Guan, Zishang Jia, Xueye Wang, Theoretical study of switching characteristics of molecular tweezers based on bis(Zn-salphen), J. Mol. Model., 26, 265 (2020) https://link.springer.com/article/10.1007/s00894-020-04527-w

5825 Gyeongjin Park, François P. Gabbaï, Redox-controlled chalcogen and pnictogen bonding: the case of a sulfonium/stibonium dication as a preanionophore for chloride anion transport, Chem. Sci. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/sc/d0sc04417b

5826 Abdullah S. Khazaal, Michael Sprinborg, Chencheng Fan, Kai Huwig, Application of an inverse-design method for designing new branched thiophene oligomers for bulk-heterojunction solar cells, Comput. Condens. Mat. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2352214320300496

5827 Pen-ji Yan, Xijiao Mu, Jun Dong, Mengtao Sun, Photoinduced charge transfer in quasi-one-dimensional polymers in two-photon absorptio, RSC Adv., 10, 33288 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra06436j

5828 Yi Gao, Yang Zhao, Qingbao Guan, Fuke Wang, Ab initio kinetics predictions for the role of pre-reaction complexes in hydrogen abstraction from 2-butanone by OH radicals, RSC Adv., 10, 33205 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra05332e

5829 Kajal Bamnavat, Vinita Bhardwaj, Thangaraj Anand, et al., Pyridoxal derived AIEgen as a fluorescent pH sensor, Dyes Pigments, 184, 108844 (2021) https://www.sciencedirect.com/science/article/pii/S0143720820315412

5830 Jia Deng, Liwen Xiao, Shoujun Yuan, et al., Activation of peroxymonosulfate by CoFeNi layered double hydroxide/graphene oxide (LDH/GO) for the degradation of gatifloxacin, Sep. Purif. Technol. (2020) https://www.sciencedirect.com/science/article/pii/S1383586620321596

5831 Yi-Wei Fan, Huai-Qian Wang, Hui-Fang Li, Microsolvation of Co− in water: Density functional theory calculations coupled with stochastic kicking method, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520309148

5832 J K. Gurchiek, Justin Brian Rose, Matthew J. Guberman-Pfeffer, et al., Fluorescence anisotropy detection of barrier crossing and ultrafast conformational dynamics in the S2 state of β-carotene, J. Phys. Chem. B (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c06961

5833 Jacob R. Prat, Carlo A. Gaggioli, Ryan C. Cammarota, et al., Bioinspired Nickel Complexes Supported by an Iron Metalloligand, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02041

5834 Wen-Li Yuan, Shuang-Long Wang, You Wang, et al., Anomalous Melting Point of Multicharge Ionic Liquids: Structural, Electrostatic, and Orbital Properties of [Ln(NO3)6]3– (Ln = Ce, Pr) Anions, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02078

5835 Sha Ding, Aixiang Xu, Aokui Sun, et al., Substituent effect on ESIPT and hydrogen bond mechanism of N-(8-Quinolyl) salicylaldimine: A detailed theoretical exploration, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520309161

5836 Pei Huang, Juan Zhao, Yan-Hong Gao, et al., N-{2-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]ethyl}-3-methoxybenzamide: design, synthesis, crystal structure, antiproliferative activity, DFT, Hirshfeld surface analysis and molecular docking study, J. Biomol. Struct. Dyn. (2020) https://www.tandfonline.com/doi/abs/10.1080/07391102.2020.1819424

5837 Chaonan Cui, Yuhan Jia, Hanyu Zhang, et al., Plasma-Assisted Chain Reactions of Rh3+ Clusters with Dinitrogen: N≡N Bond Dissociation, J. Phys. Chem. Lett. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c02218

5838 Dandan Chen, Dariusz Szczepanik, Jun Zhu, Miquel Solà, All-metal Baird aromaticity, Chem. Commun. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cc/d0cc05586g

5839 Mengyuan Xu, Jing Yana, Minghao Yang, et al., Theoretical study of the chemical reaction mechanism and rate of SFn− + H2O (n = 3–6) under discharge, AIP Adv., 10, 095214 (2020) https://aip.scitation.org/doi/full/10.1063/5.0018972

5840 Christian Henrichs, Malte Reineke, Marie-Luise Hebestreit, Michael Schmitt, Excited State Structure of Isolated 4-Cyanoindole from a Combined Franck-Condon and Rotational Constants Analysis, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020315611

5841 Ricardo Fernández-Terán, Laurent Sévery, Living Long and Prosperous: Productive Intraligand Charge-Transfer States from a Rhenium(I) Terpyridine Photosensitizer with Enhanced Light Absorption, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01939

5842 Shun Li, Tianyuan Cheng, Changfeng Yin, et al., Phenothiazine versus Phenoxazine: Structural Effects on the Photophysical Properties of NIR-II AIE Fluorophores, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c12773

5843 Haoyu Ye, Juanjuan Cheng, Zhen Pu, et al., F2BMF (M = V, Nb and Ta) and FBMF2(M = Nb and Ta): A Combined Matrix Isolation Infrared Spectroscopic and Quantum Chemical Investigation, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c05132

5844 Rony José Letona Lee, Determinación de las regiones moleculares más reactivas del ácido anacárdico ante una nitración, utilizando métodos experimentales e in silico, Master thesis of UNIVERSITY OF SAN CARLOS OF GUATEMALA (2020) https://www.researchgate.net/profile/Rony_Letona/publication/344036668_Determinacion_de_las_regiones_moleculares_mas_reactivas_del_acido_anacardico_ante_una_nitracion_utilizando_metodos_experimentales_e_in_silico/links/5f4f40b5a6fdcc9879c0264c/Determinacion-de-las-regiones-moleculares-mas-reactivas-del-acido-anacardico-ante-una-nitracion-utilizando-metodos-experimentales-e-in-silico.pdf

5845 Lifei Ju, Minjie Li, Lumin Tian, et al., Accelerated discovery of high-efficient N-annulated perylene organic sensitizers for solar cells via machine learning and quantum chemistry, Mater. Today Commun. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2352492820326155

5846 Lu Zeng, Mei-Kun Liang, Xiao-Fan Wei, et al., Probing the structural evolution, electronic and spectral properties of beryllium doped magnesium and their ions clusters, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj03483e

5847 Azam Marjani, Mohammad Ghashghaee, Mehdi Ghambari, Mahdi Ghadiri, Scandium doping of black phosphorene for enhanced sensitivity to hydrogen sulfide: Periodic DFT calculations, J. Phys. Chem. Solids (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022369720309471

5848 Mingyu Yu, Guangqian Luo, Ruize Sun, et al., A mechanism study on effects of bromide ion on mercury re-emission in WFGD slurry, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720331387

5849 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Theoretical study of the adsorption of amantadine on pristine, Al-, Ga-, P-, and As-doped boron nitride nanosheets: a PBC-DFT, NBO, and QTAIM study, Theor. Chem. Acc., 139, 158 (2020) https://link.springer.com/article/10.1007/s00214-020-02672-2

5850 Yu Zhou, Dandan Han, Tiantian Tao, et al., Solubility measurement, thermodynamic correlation and molecular simulations of uracil in (alcohol + water) binary solvents at (283.15–318.15) K, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220341842

5851 Changfu Feng, Shuai Li, Liyuan Fu, et al., Breaking Kasha’s Rule as a Mechanism for Solution-Phase Room-Temperature Phosphorescence from High-Lying Triplet Excited State, J. Phys. Chem. Lett. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c02180

5852 Qin Yang, Marco Fusè, Julien Bloino, Theoretical Investigation of the Circularly Polarized Luminescence of a Chiral Boron Dipyrromethene (BODIPY) Dye, Front. Chem. (2020) https://www.frontiersin.org/articles/10.3389/fchem.2020.00801/full

5853 Guo-jin Cao, Xiu-dong Jia, Theoretical Studies on Dihedral Angle-Bending Isomers of M2Pt20/- Clusters, Chin. J. Chem. Phys., 33, 450 (2020) http://cjcp.ustc.edu.cn/hxwlxb/en/article/doi/10.1063/1674-0068/cjcp2001002

5854 MARIANELA SALDÍAS, FRANCO PALOMINOS, NANCY PIZARRO, ANDRES VEGA, STRUCTURE OF fac-[(ppyEt)Re(CO)3Br], A MONONUCLEAR ReI COMPLEX DERIVED FROM PYRROLINE-PYRAZOLYL-PYRIDAZINE, J. Chil. Chem. Soc., 65, 4861 (2020) https://144.208.69.62/index.php/JCCHEMS/article/download/1416/395

5855 Hong Xu, Xianxian Tu, Guohong Fan, et al., Adsorption properties study of boron nitride fullerene for the application as smart drug delivery agent of anti-cancer drug hydroxyurea by density functional theory, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220350248

5856 Mahdi Ghadiri, Mehdi Ghambarian, Mohammad Ghashghaee, Detection of CNX cyanogen halides (X = F, Cl) on metal-free defective phosphorene sensor: periodic DFT calculations, Mol. Phys. (2020) https://www.tandfonline.com/doi/abs/10.1080/00268976.2020.1819577

5857 Lu Liu, Xiao-Xing Wang, Xia Wang, et al., Triazine-cored covalent organic framework for ultrasensitive detection of polybrominated diphenyl ethers from real samples: experimental and DFT study, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420319063

5858 Wei-Lei Zhou, Yong Chen, Qilin Yu, et al., Ultralong purely organic aqueous phosphorescence supramolecular polymer for targeted tumor cell imaging, Nat. Commun., 11, 4655 (2020) https://www.nature.com/articles/s41467-020-18520-7

5859 Qihua Zhang, Adam Smalley, Zhengdan Zhu, et al., Computational study of the substituent effect of halogenated fused-ring heteroaromatics on halogen bonding, J. Mol. Model., 26, 270 (2020) https://link.springer.com/article/10.1007/s00894-020-04534-x

5860 Mahnaz Shahabi, Heidar Raissi, Two dimensional porous frameworks of graphyne family as therapeutic delivery vehicles for Idarubicin biomolecule in silico: Density functional theory and molecular dynamics simulation, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220336084

5861 Xuyao Qi, Liangzhou Chen, Jie Tang, et al., Reaction model and thermodynamic properties between sulfur-containing active groups and oxygen during coal self-heating, Can. J. Chem. (2020) https://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2020-0099#.X2XZZxu-ur8

5862 Yonghe Sun, Sanan Song, Dehai Xiao, et al., Easily Constructed Imine-Bonded COFs for Iodine Capture at Ambient Temperature, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c02382

5863 JinTing Ye, Jinghai Liu, Qiang Zhang, et al., Tuning of Second-Order Nonlinear Optical Properties Based on [2.2]Paracyclophanes Isomer: the Relative Configuration and Polarizable Environment, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c05980

5864 Van Tan Tran, Quoc Tri Tran, Electronic structures of NbGen−/0/+ (n = 1–3) clusters from multiconfigurational CASPT2 and density matrix renormalization group‐CASPT2 calculations, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26420

5865 Linlin Dai, Changming Nie, Complexation and Enantioselectivity of R/S-asymmetric Sulfur-substituted Uranyl-salophens for Chiral Morpholinols, J. Univ. South China (2020) http://nhqks.cnjournals.com/zr/ch/reader/create_pdf.aspx?file_no=20200412&year_id=2020&quarter_id=4&falg=1

5866 Jingnan Wu, Guangwei Li, Jin Fang, et al., Random terpolymer based on thiophene-thiazolothiazole unit enabling efficient non-fullerene organic solar cells, Nat. Commun., 11, 4612 (2020) https://www.nature.com/articles/s41467-020-18378-9

5867 Kun Cao, Bencheng Wu, Jianhua Zhu, Yao Lu, Morphological Identification and Molecular Dimension Estimation of Organochlorine Compounds in Naphtha, J. Liaoning Shihua Univ., 40, 35 (2020), http://journal.lnpu.edu.cn/CN/abstract/abstract1615.shtml

5868 Meng Lu, Weihua Zhu, Theoretical predictions on pentaerythritol tetranitrate‐based high energy density compounds, J. Chin. Chem. Soc. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202000256

5869 Vyshnavi Vennelakanti, Helena W. Qi, Rimsha Mehmood, and Heather J. Kulik, When Are Two Hydrogen Bonds Better than One? Accurate First-Principles Models Explain the Balance of Hydrogen Bond Donors and Acceptors Found in Proteins, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/When_Are_Two_Hydrogen_Bonds_Better_than_One_Accurate_First-Principles_Models_Explain_the_Balance_of_Hydrogen_Bond_Donors_and_Acceptors_Found_in_Proteins/12950099

5870 Zeyu Liu, Tian Lu, Qinxue Chen, Intermolecular interaction characteristics of the all-carboatomic ring, cyclo[18]carbon: Focusing on molecular adsorption and stacking, Carbon (2020) https://www.sciencedirect.com/science/article/abs/pii/S0008622320309076

5871 Dan Yua, Di Wu, Jing-Yao Liu, Si-Yi Lib, Ying Li, On single-electron magnesium bonding formation and the effect of methyl substitution, RSC Adv., 10, 34413 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra06591a

5872 Žiko B.Milanović, Dušan S.Dimić, Edina H.Avdović, et al., Synthesis and comprehensive spectroscopic (X-ray, NMR, FTIR, UV-Vis), quantum chemical and molecular docking investigation of 3-acetyl-4-hydroxy-2-oxo-2H-chromen-7-yl acetate, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020315763

5873 Haiyan Wang, Feng-Ling Liu, Theoretical Study on Neutral Molecules with Square Planar Tetracoordinate Oxygen O(B)4 Arrangements, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c02969

5874 B. Suryaprasad, Swaroop Chandra, N.Ramanathan, K.Sundararajan, Pentavalent P…π Phosphorus Bonding with associated Cl…π Halogen Bonding in Influencing the Geometry of POCl3-Phenylacetylene Heterodimers: Evidence from Matrix Isolation Infrared Spectroscopy and Ab Initio Computations, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020316082

5875 Chengxi Yang, Peng Li, Xiaoli Ding, et al., Mechanism for the reactivation of the peroxidase activity of human cyclooxygenases: investigation using phenol as a reducing cosubstrate, Sci. Rep., 10, 15187 (2020) https://www.nature.com/articles/s41598-020-71237-x

5876 Amlan J. Kalita, Shahnaz S. Rohman, Chayanika Kashyap, et al., Double aromaticity in a BBe6H6+ cluster with a planar hexacoordinate boron structure, Chem. Commun. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cc/d0cc05668e/

5877 Chongfu Song, Zhimei Tian, Chang Wang, et al., Growth behavior and properties of (HF)1–16 clusters, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01637-2

5878 Shyam Goswami, Arabinda Ghosh, Karmajyoti Borah, et al., Structure-property correlation in gallic acid and 4-cyanopyridine cocrystal and binding studies with drug efflux pump in bacteria, J. Mol. Struct., 1225, 129279 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020315994

5879 Dingyu Hou, Qingzhao Chu, Dongping Chen, et al., Atomic insights into the sintering process of polycyclic aromatic hydrocarbon clusters, P. Combust. Inst. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1540748920304648

5880 Linlin Lv, Weiwei Luo, Quanping Diao, A novel ratiometric fluorescent probe for selective detection and imaging of H2S, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520309380

5881 Xiao-Yun Zhaoab, Miao Yana, Zhihong Wei, Si-Dian Li, Donor–acceptor duality of the transition-metal-like B2 core in core–shell-like metallo-borospherenes La3&[B2@B17]− and La3&[B2@B18]−, RSC Adv., 10, 34225 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra06769e

5882 Yong Liu, Jiguang Li, Guangfa Wang, et al., One-step Instantaneous Detection of Multiple Military and Improvised Explosives Facilitated by Colorimetric Reagent Design, Anal. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.0c02893

5883 Fu-Zhi Cui, Zaichun Liu, De-Li Ma, et al., Polyarylimide and porphyrin based polymer microspheres for zinc ion hybrid capacitors, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720331661

5884 Andrey A. Buglak, Alexei I. Kononov, Comparative study of gold and silver interactions with amino acids and nucleobases, RSC Adv., 10, 34149 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra06486f

5885 Yasufumi Fuchi, Tomohiro Umeno, Yuichiro Abe, et al., Characterization of push–pull-type benzo[X]quinoline derivatives (X = g or f): environmentally responsive fluorescent dyes with multiple functions, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c01878

5886 Hee-Kyung Kim, Keunhong Jeong, Hye-Ryun Cho, et al., Study of Aqueous Am(III)-Aliphatic Dicarboxylate Complexes: Coordination Mode-Dependent Optical Property and Stability Changes, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01538

5887 C. Sivakumar, B. Revathi, V. Balachandran, et al., Molecular structure, spectroscopic, quantum chemical, topological, molecular docking and antimicrobial activity of 3-(4-Chlorophenyl)-5-[4-propan-2-yl) phenyl-4, 5-dihydro-1H-pyrazol-1-yl] (pyridin-4-yl) methanone, J. Mol. Struct., 1224, 129286 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020316069

5888 Peng Wang, Panpan Wu, Kun Wang, Longjiu Cheng, Stabilization of the [cyclo‐N5]− anion by Lewis acid‐base interactions, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26473

5889 Jae moon Lee, Sim bum Yuk, Jin woong Namgoong, Jae pil Kim, Mechanofluorochromism of Triphenylamine-BODIPY: Effect of twisted intramolecular charge transfer and restriction in rotation on fluorescence, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/abs/pii/S0143720820315618

5890 Lingaswamy Kadari, William Erb, Yury S. Halauko, et al., On the N-arylation of acetamide using 2-, 3- and 1’-substituted iodoferrocenes, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/On_the_N-Arylation_of_Acetamide_Using_2-_3-_and_1_-Substituted_Iodoferrocenes/12968147

5891 Zhishan Su, Changwei Hu, Nasir Shahzad, Chan Kyung Kim, Asymmetric Cyanation of Activated Olefins with Ethyl Cyanoformate Catalyzed by Ti(IV)-Catalyst: A Theoretical Study, Catalysts, 10, 1079 (2020) https://www.mdpi.com/2073-4344/10/9/1079/htm

5892 Sifan Wang, Xing Zhang, Fan Qi, et al., Crystal structure analysis of (E)‐N‐(3,5‐dimethylphenyl)‐2‐(substituted benzylidene)thiosemicarbazone: Experimental and theoretical studies, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4138

5893 Muhammad Ashfaq, Georgii Bogdanov, Viktor Glebov, Single crystal investigation, Hirshfeld surface analysis and DFT exploration of the pyrimethamine-based novel organic salt: 2, 4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3-carboxybenzoate hydrate (1:1:1), J. Mol. Struct., 1224, 129309 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286020316276

5894 Dušan Ćoćić, Ralph Puchta, Rudi van Eldik, Noble guests in organic cages – encapsulation of noble gases by cryptophane, J. Coord. Chem. (2020) https://www.tandfonline.com/doi/abs/10.1080/00958972.2020.1820494

5895 Yunwen Tao, Linyao Zhang, Wenli Zou, Elfi Kraka, Equilibrium Geometries, Adiabatic Excitation Energies and Intrinsic C=C/C–H Bond Strengths of Ethylene in Lowest Singlet Excited States Described by TDDFT, Symmetry, 12, 1545 (2020) https://www.mdpi.com/2073-8994/12/9/1545

5896 Siyi Li, S. Cheng, Fumitake Takahashi, Jeffrey S. Cross, Upgrading crude bio-oil by in situ and ex situ catalytic pyrolysis through ZSM-5, Ni2Fe3, and Ni2Fe3/ZSM-5: Yield, component, and quantum mechanism, J. Renew. Sustain. Ener., 12, 053101 (2020) https://aip.scitation.org/doi/full/10.1063/5.0009689#

5897 Khalid Abbiche, Nivedita Acharjee, Mohammed Salah, et al., Unveiling the mechanism and selectivity of [3+2] cycloaddition reactions of benzonitrile oxide to ethyl trans-cinnamate, ethyl crotonate and trans-2-penten-1-ol through DFT analysis, J. Mol. Model., 26, 279 (2020) https://link.springer.com/article/10.1007/s00894-020-04547-6

5898 Imen Sayer, Necmi Dege, Houcine Ghalla, Anna Moliterni, Houcine Naïli, Crystal structure, DFT studies and thermal characterization of new luminescent stannate (IV) based inorganic-organic hybrid compound, J. Mol. Struct., 1224, 129266 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286020315866

5899 Lei Liu, Bingqing Sun, Ran Ding, et al., Al3+ regulated competition between TICT and ESIPT of a chemosensor, J. Lumin., 228, 117657 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022231320316240

5900 Luyi Ji, Yongtao Wang, Liangliang Huang, et al., Cooperative interactions of copper chloride aggregation in 1- and 3-hexanol solutions for multinuclear catalytic oxidation, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420309404

5901 Shuang-Bao Li, Yun Geng, Zhong-Min Su, A theoretical exploration of charge transfer dynamics in PTB7Ir/PC71BM triplet-material-based organic photovoltaics, Org. Elect. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1566119920303463

5902 Rodolfo Moreno-Fuquen, María Mercedes Hincapié-Otero, Diana Becerra, et al., Synthesis of 1-aroyl-3-methylsulfanyl-5-amino-1,2,4-triazoles and their analysis by spectroscopy, X-ray crystallography and theoretical calculations, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020316355

5903 Mohsen Doust Mohammadi, Hewa Y. Abdullah, The adsorption of bromochlorodifluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01646-1

5904 Alexandra Tsybizova, Eno Paenurk, Vladimir M. Gorbachev, Peter Chen, Perturbation of pyridinium CIVP spectra by N2 and H2 tags: an experimental and BOMD study, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c06752

5905 Xinyi Li, Wenyou Zhu, Yongjun Liu, Mechanistic Insights into the Oxidative Rearrangement Catalyzed by the Unprecedented Dioxygenase ChaP Involved in Chartreusin Biosynthesis, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01706

5906 Jie Han, Dirk Robert Rehn, Tiago Buckup, Andreas Dreuw, Evaluation of Single-reference DFT-based Approaches for the Calculation of Spectroscopic Signatures of Excited States Involved in Singlet Fission, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c07236

5907 Jintu Elizabeth Varghese, Lynnette Joseph, D.Sajan, R.Aarthi, C. Ramachandra Raja, Spectroscopic Investigations on the charge transfer and hydrogen bonding effect of the potential bioactive agent 4-Methyl-Benzyl Ammonium Chloride Hemihydrate: A combined experimental and Quantum Chemical approach, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420309295

5908 Hongxin Qiu, Zherui Chen, Guanghui Wang, Effect of Dodecyl Trimethyl Ammonium Bromide on the Migration of Water Molecules in the Pores of Lignite: An Experimental and Molecular Simulation Study, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04012

5909 Yuyang Liu, Chuanqun Liu, Jianjun Li, Comparison of Vitamin C and Its Derivative Antioxidant Activity: Evaluated by Using Density Functional Theory, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04318

5910 Zhiwei Cui, Yue Hu, Yukang Zhang, et al., A new triazine-based conjugated polymer from simple monomers with stable photocatalytic hydrogen evolution under visible light, Polymer (2020) https://www.sciencedirect.com/science/article/abs/pii/S0032386120309046

5911 Dezhen Fang, Yanping Wang, Haining Liu, et al., Efficient extraction of Rb+ and Cs+ by a precipitation flotation process with ammonium phosphowolframate as precipitant, Coll. Surf. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S0927775720311742

5912 Haiyan Wang, Feng-Ling Liu, The DFT study on neutral molecules with planar tetracoordinate oxygen surrounded by four carbon-based groups, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1093326320305507

5913 Ruize Sun, Mingyu Yu, Guangqian Luo, et al., Theoretical research on reaction of solid sulfur allotropes with elemental mercury, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S138589472033240X

5914 Jing Ma, Yutong Wang, Mingxuan Zhu, et al., Insight into the separation mechanism of acetate anion-based ionic liquids on CO2 and N2: A multi-scale simulation study, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220340770

5915 Yan-Zhi Liu, Jian-Bin Zhang, Kun Yuan, Theoretical Prediction on a Novel Reduction-Responsive Nanoring Having a Disulfide Group for Facile Encapsulation and Release of Fullerenes C60 and C70, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c03788

5916 M. Salah, M.E. Belghiti, A.O. Aitouna, et al., MEDT Study of the 1,3-DC Reaction of Diazomethane with Psilostachyin and investigation about the interactions of some pyrazoline derivatives with Protease (Mpro) of nCoV-2, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/pii/S1093326320305520

5917 Yang Yang, Haoke Zhang, Chin Yi Chen, et al., Water-Mediated Through-Space-Conjugation of Aromatic Groups for Stimuli-Responsive Photoluminescence, Gaint (2020) https://www.sciencedirect.com/science/article/pii/S266654252030031X

5918 Mengshi Wang, Yuanheng Wang, Renjian Hu, et al., An Intrinsic Hydroquinone-Functionalized AIE Core with Dual Sensitivity via Integrated Molecular Design, researchsquare (2020) https://www.researchsquare.com/article/rs-78335/latest.pdf

5919 K. A. Vishnumurthy, K. H. Girish, A. V. Adhikari, Synthesis, physicochemical properties and computational study of donor–acceptor polymer for optical limiting application, SN Appl. Sci., 2, 1727 (2020) https://link.springer.com/article/10.1007/s42452-020-03523-2

5920 Hui Yang, Di Wu, Hui-Min He, et al., Distinctive Characteristics of Al7Li: A Superatom Counterpart of Group IVA Elements, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01871

5921 Kai Zhang, Yuchen Zhang, Yuying Ma, et al., Solid-State Effect Induced Thermally Activated Delayed Fluorescence with Tunable Emission: A Multiscale Study, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c07152

5922 Jie Zhao, Ting Ji, Xin Xiao, et al., Charge-Inverted Hydrogen-Bridged Bond in HCa(μ-H)3E (E = Si, Ge, and Sn): Matrix Isolation Infrared Spectroscopic and Theoretical Studies, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02132

5923 Limei Wen, Dan Zhou, Li-Ming Yang, et al., Atomistic Structures, Stabilities, Electronic Properties, and Chemical Bonding of Boron–Aluminum Mixed Clusters B3Al0/−/+, J. Clust. Sci. (2020) https://link.springer.com/article/10.1007/s10876-020-01884-7

5924 Yonggang Liu, Jianjie Xu, Li Han, Theoretical Research on Excited States: Ultraviolet and Fluorescence Spectra of Aromatic Amino Acids, Interdiscip. Sci. (2020) https://link.springer.com/article/10.1007/s12539-020-00395-3

5925 Hongliang Li, Hongyu Wang, Dongping Chen, Zhengshe Kang, Revealing the optical properties of polycyclic aromatic hydrocarbon clusters with surface formyl groups, P. Combust. Inst. (2020) https://www.sciencedirect.com/science/article/pii/S1540748920305770

5926 Rahul Suresh, S. Vijayakumar, Adsorption of greenhouse gases on the surface of covalent organic framework of porphyrin – An ab initio study, Phys. E (2020) https://www.sciencedirect.com/science/article/pii/S1386947720315162

5927 Atazaz Ahsin, Akhtar Ali, Khurshid Ayub, Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; A DFT study, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/pii/S1093326320305489

5928 Yiwei Zhang, Maggie Ng, Eugene Yau-Hin Hong, et al., Synthesis and photoswitchable amphiphilicity and self-assembly properties of photochromic spiropyran derivatives, J. Mater. Chem. C (2020) https://pubs.rsc.org/en/content/articlelanding/2020/tc/d0tc03301d/

5929 Andleeb Mehmood, Xiaowei Xu, Xiaohui Kang, Yi Luo, Origin of different chain-end microstructures in ethylene/vinyl halide copolymerization catalysed by phosphine–sulfonate palladium complexes, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj03350b/

5930 Mohsen Doust Mohammadi, Hewa Y. Abdullah, The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study, J. Mol. Model., 26, 287 (2020) https://link.springer.com/article/10.1007/s00894-020-04556-5

5931 Feng‐Yi Zhang, Hong‐Liang Xu, Zhong‐Min Su, The nonlinear optics property of heterodinuclear (Li and Na) sexipyridine helix: A density functional theory study, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26478

5932 Shi-Xiong Li, De-Liang Chen, Zheng-Ping Zhang, et al., Study on the ground state properties and excitation properties of C18 under different external electric fields, Acta Phys. Sin., 69, 103101 (2020) https://doi.org/10.7498/aps.69.20200268

5933 Peng Li, Han Jia, Xin Wei, et al., Effects of zwitterionic surfactant adsorption on the component distribution in the crude oil droplet: A molecular simulation study, Fuel, 283, 119252 (2021) https://www.sciencedirect.com/science/article/pii/S0016236120322481

5934 Yong Xia, Mengyao Li, Aixiang Xu, et al., Sensing mechanism of fluorogenic urea with fluoride in solvent media: A new fluorescence quenching mechanism, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520309719

5935 Xue-Mei Chen, Yun-Jie Chu, Chun-Guang Liu, Degradation Mechanism of Benzo[a]pyrene Initiated by the OH Radical and 1O2: An Insight from Density Functional Theory Calculations, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01448

5936 Hossein Roohi, Alireza Safari, The interplay between anion-π and H-bonding interactions in X−···s-Triazine···(HF)n(HCl)3-n (X = F−, Cl− and CN−) complexes: DFT and DFT-D study, Mol. Phys. (2020) https://www.tandfonline.com/doi/abs/10.1080/00268976.2020.1827179

5937 Qiuyi Ji, Xinying Cheng, Yijie Wu, et al., Visible light absorption by perylene diimide for synergistic persulfate activation towards efficient photodegradation of bisphenol A, Appl. Catal. B, 282, 119579 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337320309942

5938 P.P. Zamora, K.Bieger, A.Cuchillo, et al., Theoretical determination of a reaction intermediate: Fukui function analysis, dual reactivity descriptor and activation energy, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020316872

5939 Aleksandar M.Oklješa, Olivera R.Klisurić, Synthesis, structural and computational studies of new tetrazole derivatives, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020316598

5940 Mahmoud M. Abdelnaby, Kyle Ellis Cordova, Ismail Abdulazeez, et al., A Novel Porous Organic Polymer for the Concurrent and Selective Removal of Hydrogen Sulfide and Carbon Dioxide from Natural Gas Streams, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c14259

5941 Kristina F. Baranova, Aleksei A. Titov, Oleg A. Filippov, et al., Dinuclear Silver(I) Nitrate Complexes with Bridging Bisphosphinomethanes Argentophilicity and Luminescence, Crystals, 10, 881 (2020) https://www.mdpi.com/2073-4352/10/10/881

5942 Changyan Zhu, Huimin Chen, Cong Wang, et al., All Boron atoms in ScB12 Monolayer contribution to Hydrogen Evolution Reaction, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c07441

5943 Haibin Qu, Shasha Jin, Junbo Gong, et al., Enhancing Stability and Formulation Capability of Fungicides by Cocrystallization through a Novel Multi-step Slurry Conversion Process, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01038

5944 Mounir Manssouri, Mohamed Znini, Zouhair Lakbaibi, et al., Experimental and computational studies of perillaldehyde isolated from Ammodaucus leucotrichus essential oil as a green corrosion inhibitor for mild steel in 1.0 M HCl, Chem. Pap. (2020) https://link.springer.com/article/10.1007/s11696-020-01353-5

5945 Qiong Wu, Qin-nan Hu, Ming-quan Li, et al., Theoretical design of new bridge-ring insensitive high energy compounds by selected normal Diels-Alder reactions between NH2-substituted oxazoles and NO2/NF2/NHNO2-substituted ethylenes/acetylenes, Def. Technol. (2020) https://www.sciencedirect.com/science/article/pii/S2214914720304529

5946 Qifeng Hou, Shiyao Niu, Can Huang, et al., Decomposition of 2,6‐diamino‐3,5‐dinitropyrazine‐1‐oxide (LLM‐105): From thermodynamics to kinetics, Int. J. Chem. Kin. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/kin.21437

5947 Samira Sabagh, Mohammad Izadyar, Foroogh Arkan, Insight into incident photon to current conversion efficiency in chlorophylls, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26483

5948 Zhong-hua Cui, Chen Chen, Meng-hui Wang, et al., Inverse sandwich complexes of B7M2-, B8M2, and B9M2+ (M=Zr, Hf): The nonclassical M-M bonds embedded in monocyclic boron rings, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj03999c

5949 Lijuan Zhang, Bin Yang, Dazhi Li, et al., Appearance of V-encapsulated tetragonal prism motifs in VSi10- and VSi11- clusters, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp04101g

5950 Farshid Shahrokhi, Roxana Fazli Estabragh, Yuming Zhao, Synthesis and comparative studies of K-region functionalized pyrene derivatives, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj03897k

5951 Jin-Chang Guo, Lin-Yan Feng, Hua-Jin Zhai, Planar tetracoordinate carbon molecules with 14 valence electrons: the examples of CBe4Mn(n-2) (M = Li, Au; n = 1-3) clusters, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj03944f

5952 Xingyu Wang, Yan Zhang, Yongsheng Yang, Ying Xue, Mechanism and Diastereoselectivity in Formation of Trifluoromethyl-Containing Spiro[pyrrolidin-3,2’-oxindole] by a Catalyst-free and Mutually Activated [3+2]-Cycloaddition Reaction:A Theoretical Study, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj04063k

5953 Chenggang Li, Jie Zhang, Zigang Shen, et al., Investigation of Structure Electronic and Spectral Properties of NiB20- Cluster, Acta Optica Sinica, 40, 2016001 (2020) http://www.opticsjournal.net/Articles/Abstract?aid=OJ1fdd78aa8a3a493e

5954 Li Yan Xu, Yi Zhou, Bin Wang, et al., Theoretical Prediction of Properties of Cyclopenta[b]pyrrol-2-one Derivatives, Russ. J. Phys. Chem. A, 94, 2072 (2020) https://link.springer.com/article/10.1134/S0036024420100313

5955 Karim Hajhoseinzadeh, Reza Ghiasi, Azam Marjani, Theoretical Analysis of Stereoelectronic Effects in the 2,4,6-Trihalo-1,3,5-trioxane and 2,4,6-Trihalo-1,3,5-trithiane Conformers, Russ. J. Phys. Chem. A, 94, 2064 (2020) https://link.springer.com/article/10.1134/S003602442010012X

5956 Liansheng Yang, Chuyi Huang, Ze Yin, et al., Rapid electrochemical reduction of a typical chlorinated organophosphorus flame retardant on copper foam: degradation kinetics and mechanisms, Chemosphere (2020) https://www.sciencedirect.com/science/article/abs/pii/S0045653520327107

5957 Frederik Philippi, Daniel Rauber, Björn Kuttich, et al., Ether Functionalisation, Ion Conformation and the Optimisation of Macroscopic Properties in Ionic Liquids, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/Content/ArticleLanding/2020/CP/D0CP03751F

5958 Zhenyuan Teng, Wenan Cai, Wenwen Sim, et al., Photoexcited single metal atom catalysts for heterogeneous photocatalytic H2O2 production: Pragmatic guidelines for predicting charge separation, Appl. Catal. B, 282, 119589 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337320310043

5959 Poojith Nuthalapati, Krishna Murthy Potla, Francisco A. P. Osório, et al., Y-shaped potential third-order nonlinear optical material - 3-(2-amino-2-oxoethyl)-5-methyl hexanoic acid: An analysis of structural, spectroscopic and docking studies, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj02658a/

5960 Farveh Saberi, Somayeh Ostovar, Roya Behazin, et al., Insight into 6-Aminopenicillanic Acid Structure and Study of the Quantum Mechanical Calculations as the Acid-Base Site onto γ-Fe2O3@SiO2 Core-Shell Nanocomposites and Efficient Catalysts in Multicomponent Reactions, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj02942d/

5961 Christopher Jeyaseelan S., Milton Franklin Benial A., Kaviyarasu K., Vibrational, spectroscopic, chemical reactivity, molecular docking and in vitro anticancer activity studies against A549 lung cancer cell lines of 5‐Bromo‐indole‐3‐carboxaldehyde, J. Mol. Recognit. (2020) https://onlinelibrary.wiley.com/doi/10.1002/jmr.2873

5962 Yi Gao, Yang Zhao, Qingbao Guan, Fuke Wang, A theoretical study for the role of complex in hydrogen abstraction of OH, Chem. Phys. Lett., 759, 138035 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420309490

5963 Yifan Jiang, Zhenhang Wang, Zhigang Lei, Gangqiang Yu, Structural effects on thermodynamic behavior and hydrogen bond interactions of water–ionic liquid systems, Chem. Eng. Sci. (2020) https://www.sciencedirect.com/science/article/pii/S0009250920307181

5964 Nuthalapati Poojith, Nannapaneni Usha Rani, Krishna Murthy Potla, et al., An analysis of structural, spectroscopic, quantum chemical and in silico studies of ethyl 3-[(pyridin-2-yl)amino]propanoate: A potential thrombin inhibitor, J. Mol. Struct., 1226, 129378 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286020316963

5965 Maria G.Khrenova, Alexander V.Nemukhin, Vladimir G.Tsirelson, Discrimination of enzyme–substrate complexes by reactivity using the electron density analysis: peptide bond hydrolysis by the matrix metalloproteinase-2, Mendeleev Commun., 30, 583 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0959943620302340

5966 Dan Li, Yong Kang, Significantly promoted SO2 uptake by the mixture of N-methylated ethylene imine polymer and 1-ethyl-3-methylimidazolium tetrazolate, J. Hazard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420320914

5967 Huanfei Xu, Yi Kong, Jianjun Peng, et al., Comprehensive analysis of important parameters of choline chloride-based deep eutectic solvent pretreatment of lignocellulosic biomass, Bioresource. Technol. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0960852420314838

5968 Xing-jie Wang, Yun-kui Li, Hong-cong Song, et al., Phenolic matrix effect on aroma formation of terpenes during simulated wine fermentation – Part I: Phenolic acids, Food Chem., 341, 128288 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0308814620321506

5969 Ning Yan, Cheng Bian, Hongyan Li, et al., Pickering emulsion-templated encapsulation of ammonium dinitramide by graphene sheets for hygroscopic inhibition, Appl. Surf. Sci., 537, 147994 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169433220327513

5970 Zhiling Liu, Yan Bai, Ya Li, et al., Unsaturated binuclear homoleptic nickel carbonyl anions Ni2(CO)n− (n = 4−6) featuring double three-center two-electron Ni−C−Ni bonds, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03883k/

5971 Wenyuan Xu, Yan Wang, Suying Li, et al., Study on the mechanism of catalytic synthesis of dimethyldichlorosilane by AlCl3/MIL‐53(Al)@γ‐Al2O3, Appl. Organomet. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6030

5972 Hao Sun, Xiu Yin, Zhi‐Peng Liu, et al., Theoretical insights on the luminescent mechanism of an efficient aggregation‐induced nondoped delayed fluorescence emitter using QM/MM method, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26490

5973 Gabriel L. Silva Rodrigues, Willian R. Rocha, Nature of the bond, reduction potential, and solvation properties of ruthenium nitrosyl complexes of the type trans‐[Ru(NH3)4(L)(NO)]2+/3+ and [Ru(salen)(L)(NO)]2+/3+ in different charge and spin states, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26476

5974 A. JARDIN, J. BIELECKI, K. KROL, et al., Study of the mutual dependence between Lower Hybrid current drive and heavy impurity transport in tokamak plasmas. Part 1. Preparatory work and theoretical background, (2020) https://www.ifj.edu.pl/badania/publikacje/raporty/2020/2105.pdf

5975 Susanne M. Tiefenthaler, Verena Streitferdt, Josef Baumann, et al., On the Reactivity of NHCtBuAuCl towards Rb6Cs6Si17: The First Gold‐Silicon Cluster [(NHCtBuAu)6(η2‐Si4)]Cl2·7NH3 and an Imide Capped Gold Triangle (NHCtBuAu)3NHCl, Z. Anorg. Allg. Chem. (2020) https://onlinelibrary.wiley.com/doi/10.1002/zaac.202000275

5976 Xingxing Wei, Lin Chen, Jian-Wei Tang, Yudai Matsuda, Discovery of Pyranoviolin A and Its Biosynthetic Gene Cluster in Aspergillus violaceofuscus, Front. Microbiol (2020) https://www.frontiersin.org/articles/10.3389/fmicb.2020.562063/full

5977 Steve Scheiner, Versatility of the Cyano Group in Intermolecular Interactions, Molecules (2020) https://www.scilit.net/article/46db795ea6cb609eb23f427b69bbbebb

5978 Ritika Srivastava, Sunil K. Gupta, Farha Naaz, et al., Alkylated benzimidazoles: Design, synthesis, docking, DFT analysis, ADMET property, molecular dynamics and activity against HIV and YFV, Comput. Biol. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S1476927120307490

5979 Ehsan Shakerzadeh, Fatemeh Kazemimoghadam, Magnesiation of bare and halides encapsulated B40 fullerenes for their potential application as promising anode materials for Mg-ion batteries, Appl. Surf. Sci., 538, 148060 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169433220328178

5980 Xin Chi, Ling Luo, Lu Wu, et al., Structures and Spectral Properties of 5-phenyl-5H-benzo[b]phosphindole 5-oxide and its Substituted Derivatives: the Substitutional Effect Study Based on Density Functional Theory Calculations, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S002228602031718X

5981 Zhuo Li, Bing Wang, Guo-Yi Cui, et al., Construction of novel trimeric π-interaction subphthalocyanine-sensitized titanium dioxide for highly efficient photocatalytic degradation of organic pollutants, J. Alloy. Compd., 855, 157458 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0925838820338226

5982 Hong-Wei Xi, Sultana Bedoura, Mahasin Alam Sk, Kok Hwa Lim, The disappearance of the stable slightly-bent isomer of germasilaallenes and the appearance of its cyclic isomer, Polyhedron (2020) https://www.sciencedirect.com/science/article/abs/pii/S0277538720304782

5983 Renato Pereira Orenha, Glaucio Régis Nagurniak, Matheus Cachoeira Cola?o, et al., The Simultaneous Recognition Mechanism of Cations and Anions from Macrocyclic–Iodine Structures: Insights from Dispersion corrected–DFT Calculations, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp04291a/

5984 Chunyan Zhao, Chang Sun, Hui'e Liang, Pyridone Modified Cellulosic Adsorbent for Selective Segregation of Organic Dyes from Aqueous Solution, Aust. J. Chem. (2020) https://www.publish.csiro.au/CH/CH20228

5985 Yan Wang, Yawei Sun, He Bian, et al., Cyclodextrin Porous Liquid Materials for Efficient Chiral Recognition and Separation of Nucleosides, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c15836

5986 Brahim Bayoud, Leila Barama, Abdelmalek Khorief Nacereddine, Abdelhafid Djerourou, Shedding light on the factors controlling the mechanism, selectivity and reactivity of the Diels–Alder reactions between substituted pyridinones and ethylenes: a MEDT study, Mol. Phys. (2020) https://www.tandfonline.com/doi/abs/10.1080/00268976.2020.1828635

5987 Karan Deep Sharma, Preetleen Kathuria, Stacey D. Wetmore, Purshotam Sharma, Can Modified DNA Base Pairs with Chalcogen Bonding Expand the Genetic Alphabet? A Combined Quantum Chemical and Molecular Dynamics Simulation Study, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp04921b/

5988 Yangfeng Xia, Xing Zhang, Long Liu, et al., Highly Efficient Conversion of Ketazines to Pyrazoline Derivatives Catalyzed by FeCl3, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c04032

5989 Sheng-Yi Yang, Ya-Kun Wang, Chen-Chen Peng, et al., Circularly Polarized Thermally Activated Delayed Fluorescence Emitters in Through-Space Charge Transfer on Asymmetric Spiro Skeletons, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c08980

5990 Zhiling Liu, Yan Bai, Ya Li, et al., Triply Carbonyl-Bridged Ni2(CO)5 Featuring Triple Three-Center Two-Electron Ni—C–Ni Bonds Instead of Ni≡Ni Triple Bond, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02334

5991 Salini Senthil, Sabyasachi Chakraborty1, Raghunathan Ramakrishnan, Troubleshooting Unstable Molecules in Chemical Space, Arxiv (2020) https://arxiv.org/pdf/2010.02635.pdf

5992 Xiang Li, Yongli Shen, Mengke Ge, et al., Visualization of Shallow‐Groove Expansion of Au(111) Facet under Methane Pyrolysis, Adv. Mater. Interf. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/admi.202001245

5993 Jun Luo, Yani Liu, Changzheng Fan, et al., Unveiling real active site for photocatalytic H2O2 evolution: A combined experimental and DFT-TDDFT study, ResearchSquare (2020) https://assets.researchsquare.com/files/rs-84216/v1/348b8ffe-a9dd-4ed9-847f-9be54df2ca25.pdf

5994 Xin Li, Shuaibo Zeng, Gowri Manohari Arumugam, et al., Effects of alkali additives in saturated LiNO3 aqueous electrolyte for improvement in cycling stability of polyimide anode, J. Power Sources, 477, 229040 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0378775320313379

5995 Aditya Nandy, Heather J. Kulik, Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Why_Conventional_Design_Rules_for_C_H_Activation_Fail_for_Open-Shell_Transition-Metal_Catalysts/13043156

5996 Ling Di, Zhengqiang Xia, Honghao Wang, et al., Switchable and adjustable AIE activity of Pt(II) complexes achieving swift-responding and highly sensitive oxygen sensing, Sensors Actuat. B (2020) https://www.sciencedirect.com/science/article/abs/pii/S0925400520313344

5997 Ana J.Z. Londero, Nahum R. Pineda, Vinícius Matos, et al., Synthesis and Characterization of Aryltellurium Compounds including Mixed-Valence Derivatives − Evaluation of Te⋅⋅⋅S, Te⋅⋅⋅X and X⋅⋅⋅X (X = Br, I) Interactions, J. Organomet. Chem. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022328X20304563

5998 Yan Huang, Qian Zhang, Le-Wu Zhan, et al., Theoretical studies on oxadiazole-based layer stacking nitrogen-rich high-performance insensitive energetic materials, J. Mol. Model., 26, 298 (2020) https://link.springer.com/article/10.1007/s00894-020-04555-6

5999 Haiyan Wang, Feng-Ling Liu, (C═C═C═C)@C60: A Bonding C60-Endohedral Molecular Allotrope of Carbon, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04233

6000 J. César Cruz, Ponciano García-Gutierrez, Rafael A. Zubillaga, et al., Implementation of the Molecular Electrostatic Potential over GPUs: Large Systems as Main Target, Chapter 4 of Frontiers in Computational Chemistry, Vol. 5 (2020) https://www.eurekaselect.com/185831/chapter/implementation-of-the-molecular-electrostatic-potential-over-gpus%3A-large-systems-as-main-targe

6001 Yepeng Xiang, Pan Li, Shaolong Gong, et al., Acceptor plane expansion enhances horizontal orientation of thermally activated delayed fluorescence emitters, Sci. Adv. (2020) https://advances.sciencemag.org/content/advances/6/41/eaba7855.full.pdf

6002 Celina Sikorska, Nicola Gaston, N4Mg6M (M = Li, Na, K) superalkalis for CO2 activation, J. Chem. Phys., 153, 144301 (2020) https://aip.scitation.org/doi/full/10.1063/5.0025545

6003 Luis R. Domingo, Nivedita Acharjee, Molecular Electron Density Theory: A New Theoretical Outlook on Organic Chemistry, Chapter 5 of Frontiers in Computational Chemistry (2020) https://www.eurekaselect.com/185832/chapter/molecular-electron-density-theory%3A-a-new-theoretical-outlook-on-organic-chemistr

6004 Ce Zhou, The Structure and Properties of Weakly Bound Clusters, PhD thesis of University of Waterloo (2020) https://uwspace.uwaterloo.ca/bitstream/handle/10012/16428/Zhou_Ce.pdf?sequence=5

6005 Qiujun Lu, Hu Dong, Jiali Hu, et al., Insight into the Effect of Ligands on the Optical Properties of Germanium Quantum Dots and Their Applications in Persistent Cell Imaging, Langmuir (2020) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.0c02477

6006 Sadegh Kaviani, Siyamak Shahab, Masoome Sheikhi, Adsorption of alprazolam drug on the B12N12 and Al12N12 nano-cages for biological applications: A DFT study, Phys. E (2020) https://www.sciencedirect.com/science/article/pii/S1386947720315411

6007 Zouaoui Setifi, Néstor Cubillán, Christopher Glidewell, et al., Analysis of supramolecular interactions directing crystal packing of a trans,trans,trans-[diaquabis(4-quinolin-3-yl)-4H-1,2,4-triazole)bis(tricyanomethanide)iron(II)] complex: A combination of XRD, MEP, NBO, QTAIM, and NCI analyses, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020317531

6008 Abhishek Sirohiwal, Frank Neese, Dimitrios A. Pantazis, Protein Matrix Control of Reaction Center Excitation in Photosystem II, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/full/10.1021/jacs.0c08526

6009 Xin He, Donghai Yu, Jingyi Wu, Towards understanding metal aromaticity in different spin states: A density functional theory and information-theoretic approach analysis, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420309799

6010 Ana L. Popovic, Jelena D. Rusmirovic, Zlate Velickovic, Tihomir Kovacevic, et al., Kinetics and column adsorption study of diclofenac and heavy-metal ions removal by amino-functionalized lignin microspheres, J. Ind. Eng. Chem. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1226086X20304421

6011 Ying Gao, Chao Wang, Weijie Chi, Xiaogang Liu, Molecular Origins of Heteroatom Engineering on the Emission Wavelength Tuning, Quantum Yield Variations and Fluorogenicity of NBD‐like SCOTfluors, Chem. Asian J. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.202000966

6012 Fernando M. Carvalho, Alessandra Sofia Kiametis, Alan Leonede Araújo Oliveira, et al., Spectroscopy, lifetime, and charge-displacement of the methanol-noble gas complexes: an integrated experimental-theoretical investigation, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520310283

6013 Youming Dong, Minling Gao, Weiwen Qiu, Zhengguo Song, Effects of microplastic on arsenic accumulation in Chlamydomonas reinhardtii in a freshwater environment, J. Harzard Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420322226

6014 Fenfen Ma, Xiaoyan Zheng, Jing Xie, Zesheng Li, Binding properties of cucurbit[7]uril to neutral and protonated amino acids: A theoretical study, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26491

6015 Haydar A. Mohammad‐Salim, Nivedita Acharjee, Luis R. Domingo, Hassan H. Abdallah, A molecular electron density theory study for [3 + 2] cycloaddition reactions of 1‐pyrroline‐1‐oxide with disubstituted acetylenes leading to bicyclic 4‐isoxazolines, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26503

6016 Chuang Yao, Yezi Yang, Lei Li, et al,. Elucidating the Key Role of the Cyano (−C≡N) Group to Construct Environmentally Friendly Fused-Ring Electron Acceptors, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c08022

6017 Naying Ping, Huaiyu Zhang, Lingpeng Meng, Yanli Zeng, Insight into the halogen-bonding interactions in the C6F5X···ZH3 (X = Cl, Br, I; Z = N, P, As) and C6F5I···Z (Ph)3 (Z = N, P, As) complexes, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01656-z

6018 Eunkyung Cho, Lei Liu, Veaceslav Coropceanu, Jean-Luc Brédas, Impact of secondary donor units on the excited-state properties and thermally activated delayed fluorescence (TADF) efficiency of pentacarbazole-benzonitrile emitters, J. Chem. Phys., 153, 144708 (2020) https://aip.scitation.org/doi/full/10.1063/5.0028227

6019 Jorge Gutiérrez-Flores, S. E. Pérez-Figueroa, Roxana M. del Castillo, et al., Stability of spherical molecular complexes: a theoretical study of self-assembled M12L24 nanoballs, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01639-0

6020 He Zhao, Ling Di, Shu-Wei Wang, et al., Synergistic Size Effect of MOF Cavity/Encapsulated Luminescent Modules Significantly Boosts Nitro-Aromatic Vapors Distinction via a Three-Dimensional Ratiometric Sensing, Sensors Actuat. B (2020) https://www.sciencedirect.com/science/article/abs/pii/S0925400520313721

6021 Gisele A.Medeiros, José R.Correa, Lorena P.de Andrade, A Benzothiadiazole-Quinoline Hybrid Sensor for Specific Bioimaging and Surgery Procedures in Mice, Sensors Actuat. B (2020) https://www.sciencedirect.com/science/article/abs/pii/S0925400520313459

6022 Kailu Zheng, Xuemei Yang, Fan Ni, et al., Multicolor Ultralong Room-Temperature Phosphorescence from Pure Organic Emitters by Structural Isomerism, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720334331

6023 Daria A. Lukina, Alexandra A. Skatova, Vladimir G. Sokolov, et al., Low-coordinate Sm(ii) and Yb(ii) complexes derived from sterically-hindered 1,2-bis(imino)acenaphthene (ArBIG-bian), Dalton Trans. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/dt/d0dt02963g

6024 Siddhiben Kediya, Anu Manhas, Mohsin Y.Lone, Prakash C.Jha, A theoretical study describing the sensing mechanism of the novel triarylborane substituted naphthalimide molecule, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020317580

6025 Maria Karelou, Vasileios Kourafalos, Athanasia P. Tragomalou, et al., Synthesis, Biological Evaluation and Stability Studies of Some Novel Aza-Acridine Aminoderivatives, Molecules (2020) https://www.scilit.net/article/1a1a1bc3cf2112cab84b2e702913e699

6026 J. Jayasudha, V. Balachandran, B. Narayana, Molecular Docking, Spectroscopic, and Computational Studies of 2-{3-(4-Chlorophenyl)-5-[4-(Propan-2-yl) Phenyl]-4, 5-Dihydro-1H-Pyrazol-1-yl}-1, 3-Thiazol-4(5H)-One, Polycycl. Aromat. Comp. (2020) https://www.tandfonline.com/doi/abs/10.1080/10406638.2020.1830810

6027 Ranran Hou, Keliang Pang, Zongqing Bai, et al., Study on carboxyl groups in direct liquefaction of lignite: Conjoint analysis of theoretical calculations and experimental methods, Fuel., 286, 119298 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236120322948

6028 Ledong Zhu, Jie Zhou, Qingzhu Zhang, et al., Computational Study on the Metabolic Activation Mechanism of PeCDD by Cytochrome P450 1A1, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420322664

6029 Hui-Yu Jiang, Xiao-Dong Hu, Jun-Jiang Zhu, et al., Studies on the photofading of alizarin, the main component of madder, Dyes Pigments, 185, 108940 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720820316375

6030 Li Lu, Cui Xiu-Hua, Cao Hai-Bin, et al., Structural evolution and magnetic properties of ScLin (n = 2–13) clusters: A PSO and DFT investigation, Chin. Phys. B (2020) http://cpb.iphy.ac.cn/article/2020/2034/cpb_29_7_077101.html

6031 Yunfan Yang, Wei Shi, Yunpeng Chen, et al., The direct evidence for ESPT route and ICT emission of N6-Methyladenine in aqueous solution, J. Lumin., 229, 117698 (2021) https://www.sciencedirect.com/science/article/pii/S0022231320316653

6032 Dongju Chen, Weiqi Duan, Yingying He, et al., Porous Membrane with High Selectivity for Alkaline Quinone-Based Flow Batteries, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c13172

6033 Tariq A. Altalhi, Khaled Alswat, Walaa F. Alsanie, et al., Chloroquine and hydroxychloroquine inhibitors for COVID-19 sialic acid cellular receptor: Structure, hirshfeld atomic charge analysis and solvent effect, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020317749

6034 Alexander Isaev, The unique C(sp3)...Hal-Me interaction in complexes of alkyl carbanions with metal halides. Violation of the fundamental rules of the molecular forces theory, ResearchGate (2020) DOI: 10.13140/RG.2.2.21051.23840

6035 Lijing Gong, Cheng Ma, Tiejun Liu, et al., Theoretical study on functionalized acrylonitrile compounds with large second-order nonlinear optical response, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj04575f/

6036 Lan‐Qin Chai, Li‐Yan Xu, Xiao‐Fang Zhang, Yao‐Xin Li, Two dinuclear copper (II) and nickel (II) complexes based on 4‐(diethylamino)salicylaldehyde: X‐ray structures, spectroscopic, electrochemical, antibacterial, Hirshfeld surfaces analyses, and time‐dependent density functional theory calculations, Appl. Organomet. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6068

6037 Jules Tshishimbi Muya, Bienfait Kabuyaya Isamura, Issofa Patouossa, et al., Structure, stability and bonding of the leapfrog B240,±1,±2, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26434

6038 Dan Li, Changyan Zhu, Min Zhang, 1,2-dimethyl-3-propylimidazolium iodide as a multiple-functional redox mediator for Li-O2 batteries: In situ generation of a “self-defensed” SEI layer on Li anode, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720334598

6039 Yan-Zhen Zheng, Yu Zhou, Hong-Yan He, et al., Nitrile group as IR probe to detect the structure and hydrogen-bond properties of piperidinium/pyrrolidinium based ionic liquids and acetonitrile mixtures, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220331809

6040 Luis R. Domingo, Nivedita Acharjee, Haydar A. Mohammad-Salim, Understanding the Reactivity of Trimethylsilyldiazoalkanes Participating in [3+2] Cycloaddition Reactions towards Diethylfumarate with a Molecular Electron Density Theory Perspective, Organics, 1, 3 (2020) https://www.mdpi.com/2673-401X/1/1/2

6041 Kexin Zheng, Long Jiang, Shitao Yu, et al., The design and synthesis of high efficiency adsorption materials for 1,3-propanediol: physical and chemical structure regulation, RSC Adv., 10, 3808 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra06167k

6042 Pengfei Hao, Yi Xu, Junju Shen, Yunlong Fu, Effect of Positional Isomerism on Electron-Transfer Photochromism and Photoluminescence of Two Pyromellitic Diimide-Based Organic Molecules, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/abs/pii/S0143720820316387

6043 Ekaterina A. Stroganova, Sergey I. Troyanov, Igor V. Morozov, Alexey N. Kuznetsov, Bismuth Polycations Revisited: Alternative Synthesis and Electronic Structure of Bi6Br7, and Bonding in Main-Group Polyatomic Ions from a Direct Space Perspective, Crystals, 10, 940 (2020) https://www.mdpi.com/2073-4352/10/10/940/htm

6044 Nimya Ann Mathews, M.R. Prathapachandra Kurup, In vitro biomolecular interaction studies and cytotoxic activities of copper(II) and zinc(II) complexes bearing ONS donor thiosemicarbazones, Appl. Organomet. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6056

6045 Xue Chen, Shaohui Zheng, On the study of influence of molecular arrangements and dipole moment on exciton binding energy in solid state, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26511

6046 Huang Rongyi, Shen Qiong, Zhang Chao, et al., Studies on the Mechanism of the Transition Metal-Catalyzed Reaction of Organonitrile with Sodium Azide, Acta Chim. Sin., 78, 565 (2020) http://sioc-journal.cn/Jwk_hxxb/CN/10.6023/A20030084

6047 Li Zhewei, Wang Qianyue, Pu Min, et al., Theoretical Study on Nitrogenous Heterocyclic Assisted Aldimine Condensation, Acta Chim. Sin., 78, 437 (2020) http://sioc- journal.cn/Jwk_hxxb/CN/10.6023/A19110413

6048 Elahe Ehsani, Fahimeh Shojaie, DFT computational investigation of the reaction behavior of polyamidoamine dendrimer as nanocarrier for delivery of melphalan anticancer drug, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220357585

6049 M. Malar Wezhli, G. Srinivasan, S. Muthu, Rinnu Sara Saji, Spectroscopic theoretical studies and wave function analysis on 1-Phenyl sulfonyl Pyrrole with quantum chemical computation techniques, Materialstoday Proc. (2020) https://www.sciencedirect.com/science/article/pii/S2214785320367754

6050 Stefano Borocci, Felice Grandinetti, Nico Sanna, et al., Complexes of Helium with Neutral Molecules: Progress toward a Quantitative Scale of Bonding Character, (2020) https://iris.unito.it/retrieve/handle/2318/1758721/668606/He%28M%29_Text.pdf

6051 Chao Qin, Xiaojie Hu, Bing Yang, et al., Amino, Nitro, Chloro, Hydroxyl and Methyl Substitutions May Inhibit the Binding of PAHs with DNA, Environ. Pollut. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0269749120364873

6052 Clemence Ansbert, Alexander Pogrebnoi, Tatiana Pogrebnaya, High energy density materials based on fluorinated bridged trinitromethyl azo triazole derivatives: a quantum chemical study of thermodynamic and energetic properties, SN Appl. Sci., 2, 1843 (2020) https://link.springer.com/article/10.1007/s42452-020-03670-6

6053 Vinícius Vaz da Cruz, Sebastian Eckert, Alexander Föhlisch, TD-DFT Simulations of K-edge Resonant Inelastic X-ray Scattering within the Restricted Subspace Approximation, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/Content/ArticleLanding/2020/CP/D0CP04726K

6054 谭彦威, CL-20/硝基咪唑共晶的制备、表征及性能研究, 中北大学学位论文 (2020) http://cdmd.cnki.com.cn/Article/CDMD-10110-1020037535.htm

6055 Hai Chao Ren, Lin Xiang Ji, Tu Nan Chen, et al., Quasi-Static Two-Dimensional Infrared Spectra of the Carboxyhemoglobin Subsystem under Electric Fields: A Theoretical Study, J. Phys. Chem. B (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c06251

6056 Da-GangZhou, Mechanisms of Csp3-H functionalization of acetonitrile or acetone with coumarins: A DFT investigation, Mol. Catal., 498, 111246 (2020) https://www.sciencedirect.com/science/article/abs/pii/S2468823120305095

6057 Hui Mao, Zijiang Chen, Longjiu Cheng, Kun Wang, The activity and reversibility of intramolecular B/N Frustrated Lewis Pairs in the hydrogenation, Int. J. Hydrogen Energy (2020) https://www.sciencedirect.com/science/article/abs/pii/S0360319920337216

6058 Hong-Lei Xu, Nikolay V. Tkachenko, Zi-Chuan Wang, et al., A sandwich-type cluster containing Ge@Pd3 planar fragment flanked by aromatic nonagermanide caps, Nat. Commun., 11, 5286 (2020) https://www.nature.com/articles/s41467-020-19079-z

6059 Tooba Afshari, Mohsen Mohsennia, Mahdi Rezaei Sameti, et al., A molecular electron density theory study of polar Diels-Alder reaction between 2,4–dimethyl–5–ethoxyoxazole and ethyl 4,4,4–trifluorocrotonate, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01662-1

6060 Mohamed El-Massaoudi, Smaail Radi, Morad Lamsayah, et al., Ultra-fast and highly efficient hybrid material removes Cu(II) from wastewater: kinetic study and mechanism, J. Clean. Prod. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0959652620348010

6061 Andleeb Mehmood, Xiaowei Xu, Waseem Raza, et al., Mechanistic Studies for Palladium Catalyzed Copolymerization of Ethylene with Vinyl Ethers, Polymers, 12, 2401 (2020) https://www.mdpi.com/2073-4360/12/10/2401

6062 Mohsen Doust Mohammadi, Idris H. Salih, Hewa Y. Abdullah, The adsorption of chlorofluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study, Mol. Simul. (2020) https://www.tandfonline.com/doi/abs/10.1080/08927022.2020.1834103

6063 Yanmei He, Zhenyang Qiao, Xinyi Cai, et al., Pyridine-Based Bipolar Hosts for Solution-Processed Bluish-Green Thermally Activated Delayed Fluorescence Devices: A Subtle Regulation of Chemical Stability and Carrier Transportation, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c14123

6064 Minghuey Shieh, Yu-Huei Li, Chia-Hsien Lin, Tzu-Yen Sun, Low-Valent, Multiply Bonded, Trigonal-Planar Sb Complex: Rational Syntheses, Dual Acidic/Basic Properties, and Unexpected Semiconducting Characteristics, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02820

6065 Bowen Han, Christine M. Isborn, Liang Shi, Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge, Models, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Determining_Partial_Atomic_Charges_for_Liquid_Water_Assessing_Electronic_Structure_and_Charge_Models/13103525

6066 Muhan Chen, Shunling Li, Ci Jin, et al., Removal of metal-cyanide complexes and recovery of Pt(II) and Pd(II) from wastewater using an alkali–tolerant metal-organic resin, J. Hazard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420323050

6067 Rezvan Alvand, M. Rezaei-Sameti, The H+ ions and static electric field effects on the adsorption and detection of cyanogen fluoride on the surface of boron nitride nanocage: a DFT, TD-DFT study, Adsorption (2020) https://link.springer.com/article/10.1007/s10450-020-00278-5

6068 Shuai Hou, Congcong Zhang, Bin Jiang, et al., Investigation of Highly Efficient and Reversible Absorption of SO2 Using Ternary Functional Deep Eutectic Solvents, ACS Sustainable Chem. Eng. (2020) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c05480

6069 Qian Xie, Yikun Liu, Xunfan Liao, et al., Isomeric Effect of Wide Bandgap Polymer Donors with High Crystallinity to Achieve Efficient Polymer Solar Cells, Macromol. Rapid Commun. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/marc.202000454

6070 Jiewen Shen, Jonas Elm, Hong-Bin Xie, et al., Structural Effects of Amines in Enhancing Methanesulfonic Acid-Driven New Particle Formation, Environ. Sci. Technol. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.est.0c05358

6071 Sirajuddin Sarkar, Sourav Ranjan Ghosh, Paula Brandão, Atish Dipankar Jana, Role of imidazole edge to edge supramolecular interaction in the crystal packing of Cu(II)(SCN−)2(imidazole)2 complex: A novel variety of supramolecular interaction revealed by CCDC database analysis and explored through DFT computational studies, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020318287

6072 Adebayo A. Adeniyi, Cecilia O. Akintayo, Emmanuel T. Akintayo & Jeanet Conradie, The conformational change of Plukenetia conophora oil derivatives and their acidic resistance, intra-fragment interactions, stability in different solvent media, J. Mol. Model., 26, 312 (2020) https://link.springer.com/article/10.1007/s00894-020-04574-3

6073 Yuxing Fan, Liangliang Huang, Ligui Wu, et al., Adsorption of sulfonamides on biochars derived from waste residues and its mechanism, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420322810

6074 Xiyuan Sun, Pengfei Yin, Kaiming Wang, Gang Jiang, CCSD (T) study on the structures and chemical bonds of AnO molecules (An=Bk-Lr), Chin. Phys. B (2020) https://iopscience.iop.org/article/10.1088/1674-1056/abc3b1/meta

6075 Renli Yin, Yanxi Chen, Jiayue Hu, et al., Complexes of Fe(III)-organic pollutants that directly activate Fenton-like processes under visible light, Appl. Catal. B (2020) https://www.sciencedirect.com/science/article/abs/pii/S0926337320310808

6076 Limei Wen, Guoliang Li, Li-Ming Yang, Eric Ganz, Structural evolution in boron-based clusters B5Aln0/-/+ (n = 1–4): Al atoms transition from the periphery of the planar W-shaped B5 ring to the vertex of the bipyramid, Eur. Phys. J. D, 74, 223 (2020) https://link.springer.com/article/10.1140/epjd/e2020-10409-8

6077 Wenjia Kong, Qinyan Yue, Yue Gao, et al., Enhanced photodegradation of sulfadimidine via PAA/g-C3N4-Fe0 polymeric catalysts under visible light, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720335804

6078 Weiguo Sun, Dongliang Kang, Bole Chen, et al., Tuning of Structure Evolution and Electronic Properties through Palladium-Doped Boron Clusters: PdB16 as a Motif for Boron-Based Nanotubes, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c05197

6079 Juan Li, Liangjie Wang, Yongqiang Liu, et al., Removal of Berberine from Wastewater by MIL-101(Fe): Performance and Mechanism, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c03422

6080 Lu Zeng, Mei-Kun Liang, Xiao-Fan Wei, et al., New potential stable structures of XMgn (X = Ge, C, Sn; n=2-12) clusters: XMg8 with high stability, J. Phys.: Condens. Matter (2020) https://iopscience.iop.org/article/10.1088/1361-648X/abc401/meta

6081 Hongyi Pan, Ping Kou, Jie Yang, et al., A novel approach for efficient extraction and enrichment of phytochemicals with CO2-based switchable-solvent from pigeon pea leaves, J. Clean. Prod. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0959652620346734

6082 Leandro D. Mena, D. M. A. Verab, María T. Baumgartner, Impact of benzannulation on ESIPT in 2-(2′-hydroxyphenyl)-oxazoles: a unified perspective in terms of excited-state aromaticity and intramolecular charge transfer, RSC Adv., 10, 39049 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra05802e

6083 Vladislav A. Budevich, Sergei V. Voitekhovich, Alexander V. Zuraev, et al., Mesoionic tetrazolium-5-aminides: Synthesis, Molecular and Crystal Structures, UV-Vis Spectra, and DFT Calculations, Beilstein Arch., 2020122 (2020) https://doi.org/10.3762/bxiv.2020.122.v1

6084 Md. Rakib Hossain, Md. Mehade Hasan, Maliha Nishat, et al., DFT and QTAIM investigations of the adsorption of chlormethine anticancer drug on the exterior surface of pristine and transition metal functionalized boron nitride fullerene, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220357147

6085 Alexander J. Gillett, Alberto Privitera, Rishat Dilmurat, et al., The role of charge recombination to spin-triplet excitons in non-fullerene acceptor organic solar cells, Arxiv (2020) https://arxiv.org/ftp/arxiv/papers/2010/2010.10978.pdf

6086 Lily Arrué, Ricardo Pino‐Rios, On the stability and chemical bond of noble gas halide cations NgX+ (Ng = He – Rn; X = F – I), J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26440

6087 Mohammad Sayed Alam, Dong-Ung Lee, Molecular Structure, Spectral (FT-IR, FT-Raman, Uv-Vis, and fluorescent) Properties and Quantum Chemical Analyses of Azomethine Derivative of 4-Aminoantipyrine, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020318275

6088 Nailton Martins Rodrigues, José Diogo Lisboa Dutra, João B. L. Martins, Ricardo Oliveira Freire, IRMOF‐8: Theoretical evaluation of aluminum doping on hydrogen, methane, and hydrogen sulfide adsorption, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26510

6089 Olga B. Ryabchenko, Larisa. A. Kuarton, Irina V. Svistunova, New Evidence On Non-Covalent Interactions In Crystalline Halo-Substituted Boron Difluoride Acetylacetonates From Vibrational Spectra, Model Calculations And Visualization Program Tools, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020318470

6090 Ricardo R. Ternavisk, Vitor S. Duarte, Jean M. F. Custódio, et al., Halogen bonds on substituted dibromonitrobenzene derivatives, J. Mol. Model., 26, 319 (2020) https://link.springer.com/article/10.1007/s00894-020-04566-3

6091 Jonathan Collard, Jia-Li Chen, Helen Steele, Nikolas Kaltsoyannis, Embedded Cluster Study of the Co-Adsorption of HCl and H2O on PuO2 Surfaces, J. Nucl. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022311520312319

6092 Binghui Duan, Ning Liu, Xianming Lu, et al., Screening for energetic compounds based on 1,3-dinitrohexahydropyrimidine skeleton and 5-various explosopheres: molecular design and computational study, Sci. Rep., 10, 18292 (2020) https://www.nature.com/articles/s41598-020-75281-5

6093 Chen Zhu, Jing-Pei Cao, Xiao-Bo Feng, Theoretical Insight into the Hydrogenolysis Mechanism of Lignin Dimer Compounds Based on Experiments, Renew. Energ. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0960148120316608

6094 Wei Wang, Ziming Zhou, Haipei Shao, et al., Cationic covalent organic framework for efficient removal of PFOA substitutes from aqueous solution, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720336317

6095 Etem Kose, The detailed electronic structure, spectroscopic features, and reactivity of dimethylanisoles, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020318329

6096 Jiaqi Wang, Youxuan Ni, Junxiang Liu, et al., Room-Temperature Flexible Quasi-Solid-State Rechargeable Na–O2 Batteries, ACS Cent. Sci. (2020) https://pubs.acs.org/doi/full/10.1021/acscentsci.0c00849

6097 Gangqiang Yu, Chengna Dai, Bin Wu, et al., Chlorine drying with hygroscopic ionic liquids, Green Energy Environ. (2020) https://www.sciencedirect.com/science/article/pii/S2468025720301916

6098 Shikun Li, Yong Li, Marcus Bäumer, Lyudmila V. Moskaleva, Assessment of PBE+U and HSE06 methods and determination of optimal parameter U for the structural and energetic properties of rare earth oxides, J. Chem. Phys., 153, 164710 (2020) https://aip.scitation.org/doi/full/10.1063/5.0024499

6099 Aleksey E. Kuznetsov, Review of research of nanocomposites based on graphene quantum dots, Phys. Sci. Rev. (2020) https://www.degruyter.com/view/journals/psr/ahead-of-print/article-10.1515-psr-2019-0135/article-10.1515-psr-2019-0135.xml

6100 Minghao Li, Meijin Du, Ruihao Sun, et al., Application of a 2D-QSAR with a sine normalization method for the biodegradation of fluoroquinolones to poison cyanobacteria, Environ. Sci. Pollut. Res. (2020) https://link.springer.com/article/10.1007/s11356-020-11366-y

6101 Jian-Qing Qi, Lei Jiao, DFT Study on the Mechanism of 4,4′-Bipyridine-Catalyzed Nitrobenzene Reduction by Diboron(4) Compounds, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c01963

6102 Chen Guo, Chong Wang, The effect of charge on the dihydrogen storage capacity of Sc2–C6H6, Int. J. Hyd. Energ. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0360319920337708

6103 Yang Liu, Yuanyuan He, Yonggang Yang, Yufang Liu, et al., Theoretical study on the detailed excited state triple proton transfer mechanism of cyclic 6-Azaindole trimer, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420310484

6104 Saima Kamaal, Mohammad Usman, Mohd Afzal, et al., A new copper(II)-based layered coordination polymer: crystal structure, topology, QTAIM analysis, experimental and theoretical magnetic properties based on DFT combined with broken-symmetry formalism (BS-DFT), Polyhedron (2020) https://www.sciencedirect.com/science/article/abs/pii/S0277538720305386

6105 Benson Joseph, Rini Prakash, Ranjit Bag, Sundargopal Ghosh, “Triple-Decker Sandwich” Containing Planar {B2E2Pd} Ring (E = S or Se), Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02062

6106 Clovis Kabé, Fridolin Tchangnwa Nya, Geh Wilson Ejuh, et al., Influence of zinc and copper on the electronic, linear, and nonlinear optical properties of organometallic complexes with phenalenyl radical: a computational study, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01670-1

6107 Fuming Li, Shilie Pan, Zhihua Yang, Role of Fluorooxo-Functional Units in Symmetry Breaking and Second Harmonic Generation Response Contribution in Fluorooxoborate Nonlinear Optical Crystals, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01056

6108 Muhammad Yar, Ahmed Bilal Shah, Muhammad Ali Hashmi, Khurshid Ayub, Selective detection and removal of picric acid by C2N surface from a mixture of nitro-explosives, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj03752d/

6109 Fengxiao Hou, Jing Jin, Dunyu Liu, et al., Understanding CO Heterogeneous Adsorption on the Reduced CaSO4(010) Surface for Chemical-Looping Combustion: A First-Principles Study, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c03732

6110 Hossein Sabet‐Sarvestani, Mohammad Izadyar, Hossein Eshghi, Theoretical designing and understanding of the performances of BH bridged organocatalysts by π‐conjugated molecules in CO2 hydroboration, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26512

6111 Christian Zurhelle, Tilmann Harder, Urban Tillmann, Jan Tebben, In Silico Modeling of Spirolides and Gymnodimines: Determination of S Configuration at Butenolide Ring Carbon C-4, Toxins, 12, 685 (2020) https://www.mdpi.com/2072-6651/12/11/685

6112 M. Habib Rahuman, S. Muthu, M. Malar Wezhli, Julie Charles, H. Umamahesvarid, Vibrational (FT-IR, FT Raman), electronic and docking studies and wave function analysis with quantum chemical computation on 3-Bromophenyl acetic acid: A potential amidase inhibitor, Materials Today Procced. (2020) https://www.sciencedirect.com/science/article/pii/S2214785320372886

6113 Fan Zhang, Tiantian Li, Wanting Chen, et al., High-Performance Anion Exchange Membranes with Para-Type Cations on Electron-Withdrawing C═O Links Free Backbone, Macromolecules (2020) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.0c01710

6114 Chaozheng Li, Yonghua Cao, Bo Hu, Yongfeng Li, Unraveling the effect of fluorine substitution on the hydrogen bonding interaction in the complexes of fluorosubstituted pyridines and acetic acid, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4151

6115 Brian C. Ferrari, Chris J. Bennett, A computational investigation of the equilibrium geometries, energetics, vibrational frequencies, infrared intensities and Raman activities of C2O y (y = 3, 4) species, Mol. Phys. (2020) https://www.tandfonline.com/doi/abs/10.1080/00268976.2020.1837404

6116 Kohei Susukida, Leonardo I. Lugo-Fuentes, Shozo Matsumae, et al., A Digallane Gold Complex with a 12-Electron Auride Center: Synthesis and Computational Studies, Organometallics (2020) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.0c00557

6117 Labanya Bhattacharya, Sagar Sharma, Sridhar Sahu, Enhancement of air stability and photovoltaic performance in organic solar cells by structural modulation of bis‐amide‐based donor‐acceptor copolymers: A computational insight, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26524

6118 Maria G. Khrenova, Anna M. Kulakova, Alexander V. Nemukhin, Molecular Mechanism of Light-Induced Acceleration of the Adenosine Triphosphate Conversion to the Cyclic Adenosine Monophosphate Catalyzed by the Photoactivated Adenylyl Cyclase bPAC, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Molecular_Mechanism_of_Light-Induced_Acceleration_of_the_Adenosine_Triphosphate_Conversion_to_the_Cyclic_Adenosine_Monophosphate_Catalyzed_by_the_Photoactivated_Adenylyl_Cyclase_bPAC/13139723

6119 Fluorinated vs Nonfluorinated PR2(biaryl) Ligands and Their [AuCl(L)] Complexes: Synthesis, X-ray Structures, and Computational Study of Weak Interactions. Bond, No Bond, and Beyond

6120 Jaime Ponce-de-León, Rebeca Infante, Marı́a Pérez-Iglesias, Pablo Espinet, Fluorinated vs Nonfluorinated PR2(biaryl) Ligands and Their [AuCl(L)] Complexes: Synthesis, X-ray Structures, and Computational Study of Weak Interactions. Bond, No Bond, and Beyond, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02513

6121 Ruijing Wang, Canlin Luo, Qingzhong Li, Steve Scheiner, Unusual substituent effects in the Tr···Te triel bond, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26526

6122 Jie Feng, Hongshuai Wang, Nopporn Rujisamphan, Youyong Li, Theoretical Design of Dithienopicenocarbazole-Based Molecules by Molecular Engineering of Terminal Units Toward Promising Non-fullerene Acceptors, Front. Chem. (2020) https://www.frontiersin.org/articles/10.3389/fchem.2020.580252/full
6123 B.Pramodh, K.N.Chethan Prathap, M.K.Hema, et al., Synthesis, structure, quantum computational and biological studies of novel thiophene derivatives, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020319013

6124 Guijie Zhao, Yunfan Yang, Chengyuan Zhang, The theoretical study of excited-state intramolecular proton transfer of N, N,-bis (salicylidene)-(2-(3″4′-diaminophenyl) benzothiazole), J. Lumin., 230, 117741 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231320317087

6125 Abdelmalek Khorief Nacereddine, A MEDT computational study of the mechanism, reactivity and selectivity of non-polar [3+2] cycloaddition between quinazoline-3-oxide and methyl 3-methoxyacrylate, J. Mol. Model., 26, 328 (2020) https://link.springer.com/article/10.1007/s00894-020-04585-0

6126 Shoutao Ma, Jiyan Liu, Wei Xu, et al., Experiment and simulation for CO2 capture using low transition temperature mixtures as solvents, Int. J. Greenh. Gas Con., 103, 103178 (2020) https://www.sciencedirect.com/science/article/abs/pii/S1750583620306034

6127 Lidan Xiao, Yong Liu, Xiaoying Ren, Bing Yan, The spectroscopic and transition properties of phosphor selenium: MRCI+Q study including spin-orbit coupling, J. Quant. Spectrosc. Ra. (2020) https://www.sciencedirect.com/science/article/abs/pii/S002240732030950X

6128 Yue Fang, Ying-Chen Duan, Yun Geng, et al., Theoretical study on the photocyclization reactivity mechanism in a diarylethene derivative with multicolour fluorescence modulation, J. Photochem. Photobiol. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1010603020308212

6129 Yihan Zhen, Cuijuan Zhang, Jiashu Yuan, et al., Ferrocene/anthraquinone based bi-redox molecule for symmetric nonaqueous redox flow battery, J. Power Sources (2020) https://www.sciencedirect.com/science/article/abs/pii/S0378775320314269

6130 Samira Peymani, Mohammad Izadyar, Foroogh Arkan, Photovoltaic and spectroscopic properties of bacteriochlorin-based photosensitizer: molecular approach, Res. Chem. Intermed. (2020) https://link.springer.com/article/10.1007/s11164-020-04317-2

6131 Sasha Gazzari, Kerry Wrighton-Araneda, Diego Cortés-Arriagada, A first-principles description of the stability of transition-metal doped phosphorene nanosheets, Surf. Interf., 21, 100786 (2020) https://www.sciencedirect.com/science/article/abs/pii/S2468023020307781

6132 Rao Aqil Shehzad, Javed Iqbal, Khurshid Ayub, et al., Enhanced Linear and Nonlinear Optical Response of Superhalogen (Al7) Doped Graphitic Carbon Nitride (g-C3N4), Optik (2020) https://www.sciencedirect.com/science/article/abs/pii/S0030402620317393

6133 Shanjun Chen, Jiangle Zhang, Zhenhang Jin, et al., Aromaticity Criterion Is Not the Only Factor to Decide the Ring Stability of Boron Oxide Families: c-M2O2–/0 Clusters (M = B, Al, Ga, and In), Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02028

6134 Lifen Chen, Ji-Hua Tan, Zhiwen Yang, et al., High contrast temperature-responsive luminescence materials from purely organic molecule with persistent room-temperature phosphorescence, J. Lumin. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022231320316987

6135 Zhuo Li, Kun Chen, Zhou Chen, et al., Removal of malachite green dye from aqueous solution by adsorbents derived from polyurethane plastic waste, J. Environ. Chem. Eng. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2213343720310538

6136 Zhenwei Niu, Mei Tang, Nina Ge, Structure, stability, infrared spectra, and bonding of OHm(H2O)7 (m = 0, ±1) clusters. Ab initio study combining the particle swarm optimization algorithm, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp04332j/

6137 Jun Lu, Qinghua Lu, Xiaojun Li, Study on structural growth behavior and simulated photoelectron spectroscopy of Sc2Sin(0,−1) (n ≤ 8) clusters using G4(MP2) theory, Theor. Chem. Acc., 139, 172 (2020) https://link.springer.com/article/10.1007/s00214-020-02679-9

6138 Crevain Souop Tala Foadin, Fridolin Tchangnwa Nya, Geh Wilson Ejuh, et al., DFT study of the influence of impurities on the structural, electronic, optoelectronic, and nonlinear optical properties of graphene nanosheet functionalized by the carboxyl group –COOH, J. Mol. Model., 26, 327 (2020) https://link.springer.com/article/10.1007/s00894-020-04592-1

6139 P. K. Sruthi, Swaroop Chandra, N. Ramanathan, K. Sundararajan, Unusual blue to red shifting of C–H stretching frequency of CHCl3 in co-operatively P⋯Cl phosphorus bonded POCl3–CHCl3 heterodimers at low temperature inert matrixes, J. Chem. Phys., 153, 174305 (2020) https://aip.scitation.org/doi/full/10.1063/5.0031162

6140 Tianwei Mu, Yu Xi, Manhong Huang, Gang Chen, Search for optimal monomers for fabricating active layers in thin-film composite osmosis membranes by conceptual density functional theory, J. Mol. Model., 26, 334 (2020) https://link.springer.com/article/10.1007/s00894-020-04578-z

6141 Ting-ting Cao, Tie-fu Xu, Feng-xia Deng, et al., Reactivity and mechanism between ·OH and phenolic pollutants: Efficiency and DFT calculation, J. Photochem. Photobiol. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1010603020308224

6142 Tanushree Sutradhar, Anirban Misra, The role of π-linkers and electron acceptors in tuning the nonlinear optical properties of BODIPY-based zwitterionic molecules, RSC Adv., 10, 40300 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra02193h

6143 Rui Zhao, Li Sheng, Kunqi Gao, Theoretical prediction of Xe-containing polymer, Mol. Phys. (2020) https://www.tandfonline.com/doi/full/10.1080/00268976.2020.1842532

6144 Attia S.Attia, Khalifa A.Alfallous, M.F.El-Shahat, A Novel Quinoxalinedione-bicapped Tri-ruthenium Carbonyl Cluster [Ru3(μ-H)2(CO)6(μ3-HDCQX)2]: Synthesis, Characterization, Anticancer Activity and Theoretical Investigation of Ru−Ru and Ru−Ligand Bonding Interactions, Polyhedron (2020) https://www.sciencedirect.com/science/article/abs/pii/S0277538720305465

6145 Qiang Zhao, Mutual influence of tetrel and halogen bonds between XCN (X=Cl, Br) and 4-TF3-pyridine (T=C, Si, Ge), J. Mol. Model., 329 (2020) https://link.springer.com/article/10.1007/s00894-020-04596-x

6146 Maria G. Khrenova, Vladimir G. Tsirelson, Alexander V. Nemukhin, Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease, Supercomputing Frontiers and Innovations, 7, 33 (2020) https://www.superfri.org/superfri/article/view/327

6147 Tianyu Zhu, Troy Van Voorhis, Understanding the Dipole Moment of Liquid Water from a Self-Attractive Hartree Decomposition, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Understanding_the_Dipole_Moment_of_Liquid_Water_from_a_Self-Attractive_Hartree_Decomposition/13184261/1

6148 Hai-Long Yang, Zhao-Hui Li, Pei-Pei Liu, et al., Metal-Free White Light-Emitting Fluorescent Material Based on Simple Pillar[5]arene-tripodal Amide System and Theoretical Insights on Its Assembly and Fluorescent Properties, Langmuir (2020) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.0c02120

6149 Ruonan Wang, Penghui Yuan, Dezhi Yang, et al., Structural Features and Interactions of New Sulfamethazine Salt and Cocrystal, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020319104

6150 Naveen Kosar, Khurshid Ayub, Tariq Mahmood, Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1093326320305830

6151 Xiangyu Sun, Ming Gong, Mengmeng Huang, et al., “One-Pot” Synthesis of γ-Pyrones from Aromatic Ketones/Heteroarenes and Carboxylic Acids, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c01924

6152 Zhipeng Wang, Yixiang Zhang, Jingjing Liu, et al., From “S” to “O”: experimental and theoretical insights into the atmospheric degradation mechanism of dithiophosphinic acids, RSC Adv., 10, 40035 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra08841b

6153 A.Viji, B.Revathi, V.Balachandran, et al., Analysis of spectroscopic, quantum chemical calculations, molecular docking, RDG, ELF, anticancer and antimicrobial activity studies on bioactive molecule 2-[3-(4-Chlorophenyl)-5-(4-(propane-2-yl) phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazol, Chem. Data Collect. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2405830020302901

6154 Pin Wang, Lingjun Bu, Yangtao Wu, et al., Mechanistic insight into the degradation of ibuprofen in UV/H2O2 process via a combined experimental and DFT study, Chemosphere (2020) https://www.sciencedirect.com/science/article/abs/pii/S0045653520330812

6155 Yefeng Tang, Xiaoqiang Lei, Yuanhe Li, et al., Strain‐Driven Dyotropic Rearrangement: A Unified Ring‐Expansion Approach to α‐Methylene‐γ‐butyrolactones, Angew. Chem. Int. Ed. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202013169

6156 Yury V. Torubaev, Ivan V. Skabitsky, Halogen bonding in crystals of free 1,2-diiodo-ethene (C2H2I2) and its π-complex [CpMn(CO)2](π-C2H2I2), Zeitschrift für Kristallographie - Crystalline Materials (2020) https://www.degruyter.com/view/journals/zkri/ahead-of-print/article-10.1515-zkri-2020-0064/article-10.1515-zkri-2020-0064.xml

6157 Yancheng Yu, Quanwei Yu, Simeng Liu, et al., Insight into the binding mode of HIF-2 agonists through molecular dynamic simulations and biological validation, Eur. J. Med. Chem. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0223523420309715

6158 Dan Yu, Di Wu, Jing-yao Liu, et al., Unveiling the potential of superalkali cation Li3+ for capturing nitrogen, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03769a/

6159 Xueli Cheng, Theoretical insights into the ring structures and aromaticity of neutral and ionic (SiO)n0, ±(n=2-4), Chem. Phys. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0301010420311721

6160 Zhangrong Lou, Panwang Zhou, Reply to “Comment on ‘Theoretical Insights into the Excited State Decays of a Donor–Acceptor Dyad: Is the Twisted and Rehybridized Intramolecular Charge-Transfer State Involved?’”, J. Phys. Chem. B (2020) https://pubs.acs.org/doi/full/10.1021/acs.jpcb.0c07252

6161 Haozhen Dou, Mi Xu, Baoyu Wang, Analogous mixed matrix membranes with self‐assembled interface pathways, Angew. Chem. Int. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202014893

6162 Xiaowen Zheng, Ping Wang, Xiaoying Ma, et al., Rhodium-catalyzed C–H olefination of aromatic acids with unactivated olefins to achieve branched vinylated or linear allylated product: A theoretical investigation, Mol. Catal. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2468823120305587

6163 Surjit Bhai, Bishwajit Ganguly, Role of the backbone of nucleic acids in the stability of Hg2+-mediated canonical base pairs and thymine–thymine mispair: a DFT study, RSC Adv., 10, 40969 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra07526d

6164 Zishang Jia, Qiuping Guan, Hailong Wang, Xueye Wang, Theoretical investigation on cis-trans isomerisation of azaphosphatriptycene- based molecular gear, Supramol. Chem. (2020) https://www.tandfonline.com/doi/abs/10.1080/10610278.2020.1842406

6165 A. V. Pinto, A. L. Magalhães, Intramolecular Hydrogen Bonds in Tip-Functionalized Single-Walled Carbon Nanotubes as pH-Sensitive Gates, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c03710

6166 Zhiyi Yuan, Lei Zou, Dongdong Chang, Xiang Ma, Conformation-Dependent Phosphorescence of Galactose-Decorated Phosphors and Assembling-Induced Phosphorescence Enhancement, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c17119

6167 Chen Chen, Xueting Feng, Shun Yao, Ionic liquid-multi walled carbon nanotubes composite tablet for continuous adsorption of tetracyclines and heavy metals, J. Clean. Prod. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0959652620349817

6168 Lina Hao, Xuqin Liu, Diandian Zhai, et al., Theoretical Studies on the Performance of HMX with Different Energetic Groups, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04237

6169 Saeedeh Kamalinahad, Azim Soltanabadi, Pablo Gamallo, B36 bowl-like structure as nanocarrier for sulfonamides: a theoretical study, Monatshefte für Chemie - Chemical Monthly (2020) https://link.springer.com/article/10.1007/s00706-020-02705-3

6170 Qingyuan Yang, Yuan Liu, Zan Zhang, et al., Probing the halogen bond donation ability of multivalent At-center in AtXn (X=Cl, Br, I; n=1, 3, 5)∙∙∙H2O/H2S complexes, Comput. Theor. Chem. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2210271X2030390X

6171 Xue Han, Feiyao Qing, Chengping Zhang, et al., Investigation on the preparation of 2,2-difluoroethylamine by amination of 1-halo-2,2-difluoroethane, J. Fluorine Chem. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022113920303882

6172 Sheik Haseena, Mahesh Kumar Ravva, Effect of Alkoxy Side-Chains on Conjugated Polymer/Non-fullerene Acceptor Interfaces in Organic Solar Cells, J. Elect. Mater. (2020) https://link.springer.com/article/10.1007/s11664-020-08567-z

6173 Yishan Chen, Fan Wang, Intermolecular Interactions Involving Heavy Alkenes H2Si═TH2 (T = C, Si, Ge, Sn, Pb) with H2O and HCl: Tetrel Bond and Hydrogen Bond, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04682

6174 Zohreh Ghahghaey, Malak Hekmati, Masoud Darvish Ganji, Theoretical investigation of phenol adsorption on functionalized graphene using DFT calculations for effective removal of organic contaminants from wastewater, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220370197

6175 Dongdong Feng, Dawei Guo, Yu Zhang, et al., Functionalized construction of biochar with hierarchical pore structures and surface O-/N-containing groups for phenol adsorption, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720338298

6176 You-Ming Zhang, Qing-Yu Yang, Xiao-Qiang Ma, et al., N-(2-Aminoethyl)-2-(hexylthio) Acetamide-Functionalized Pillar[5]arene for the Selective Detection of l-Trp through Guest-Adaptive Multisupramolecular Interactions, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c08367

6177 Yue-Ming Yu, Ling-Yang Wang, Fan-Zhi Bu, et al., The supramolecular self-assembly of 5-fluorouracil and caffeic acid through cocrystallization strategy opens up a new way for the development of synergistic antitumor pharmaceutical cocrystal, CrystEngComm (2020) https://pubs.rsc.org/en/content/articlelanding/2020/ce/d0ce01297a/

6178 Hongfei Li, Huiyan Zhao, Zun Xie, et al., Stability and Catalytic Activity of Au30M12 (M = Au, Ag, Cu, Pt) Icosahedral Clusters, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420310939

6179 Mirosław Jabłoński, Tadeusz M. Krygowski, On differences in substituent effects in substituted ethene and acetylene derivatives and their boranyl analogs, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01666-x

6180 Min Yang, Zan Lian, ChaoWei Si, Bo Li, Revealing the role of nitrogen dopant in tuning electronic and optical properties of graphene quantum dot from TD-DFT study, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp04707d/

6181 Xiao Liu, Liangping Xiao, Jian Weng, et al., Regulating the reactivity of black phosphorus via protective chemistry, Sci. Adv. (2020) https://advances.sciencemag.org/content/6/46/eabb4359

6182 Yanbing Han, Jinchong Xiao, Xingzhi Wu, et al., Tuning Nonlinear Optical Behavior by Incorporation of the Chalcogenophene into Twistacenes, J. Phys. Chem. B (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c07421

6183 Aaron D. Nicholas, Ryan N. Halli, Leah C. Garman, Christopher L. Cahill, Low-Dimensional Hybrid Indium/Antimony Halide Perovskites: Supramolecular Assembly and Electronic Properties, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c07268

6184 Xiuwen Zhou, B Powell, Quantitative calculations of the non-radiative rate of phosphorescent iridium(III) complexes, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp04709k/

6185 Zeng Hong, Jiancheng Ruan, Xinzhi Chen, et al., On the Origin of the Promoting Effect Exerted by Magnesium in the ZnCl2-Catalyzed Synthesis of N,N-Diisopropylethylamine, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04188

6186 Yonggang Liu, Jianjie Xu, Li Han, et al., Ultra-Fast Computation of Excited-States Spectra for Large Systems: Ultraviolet and Fluorescence Spectra of Proteins, Interdiscip. Sci. (2020) https://link.springer.com/article/10.1007/s12539-020-00402-7

6187 Choon Wee Kee, Ming Wah Wong, Bicyclic Guanidine-Catalyzed Asymmetric Cycloaddition Reaction of Anthrones—Bifunctional Binding Modes and Origin of Stereoselectivity, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c02008

6188 Mengwei Wang, Yiming Ma, Peng Shi, et al., Similar but Not the Same: Difference in the Ability to Form Cocrystals between Nimesulide and the Pyridine Analogues, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01132

6189 Jie Zhu, Peng-wei Zhu, Qi-xuan Du, Peng-cheng Wang, Polynitro-acetone, dimethyl ether, and dimethylamine: a series of potential green and powerful oxidants for propellants, J. Mol. Model., 26, 347 (2020) https://link.springer.com/article/10.1007/s00894-020-04613-z

6190 Mehdi Shakourian-Fard, S. Maryamdokht Taimoory, Hamid Reza Ghenaatian, et al., A DFT study of the adsorption of deep eutectic solvents onto graphene and defective graphene nanoflakes, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220370926

6191 M. Francoeur, A. Ferino-Pérez, C. Yacou, et al., Activated carbon synthetized from Sargassum (sp) for adsorption of caffeine: understanding the adsorption mechanism using molecular modeling, J. Environ. Chem. Eng. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2213343720311441

6192 Niloofar Hemati, Farshad Shiri, Saba Hadidi, et al., A theoretical investigation on decarboxylation mechanism of antibiotic para-aminosalicylic acid to highly toxic form meta-aminophenol, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01676-9

6193 Baowen Wang, Wentao Li, Tiezheng Miao, et al., Efficient all-solution-processed near-infrared (NIR) polymer light-emitting diode (PLED) based on the [Ir(C^N1)2(C^N2)]-heteroleptic Ir(III)-complex [Ir(iqbt)2(Br-ppy)], J. Lumin. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022231320317373

6194 Andrew Wang, Pierre Kennepohl, Catalytic activation via π –backbonding in halogen bonds? ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Catalytic_Activation_via_Backbonding_in_Halogen_Bonds_/13253918

6195 Zhu-Zhu Sun, Shuai Feng, Wei-Lu Ding, et al., Molecular design of dibenzo[g,p]chrysene-based hole-transporting materials for perovskite solar cells: A theoretical study, Synthetic. Metals (2020) https://www.sciencedirect.com/science/article/abs/pii/S0379677920308833

6196 Moushakhi Ghosh, Prakash Panwaria, Srinu Tothadi, et al., Bis(silanetellurone) with C–H···Te Interaction, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03098

6197 Lingling Wang, Qilei Yang, Yuanzuo Li, et al., How the functional group substitution and solvent effects affect the antioxidant activity of (+)-catechin? J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220370604

6198 Anup Thomas, Chenru Ji, Siddlingeshwar B, et al., Revealing The Biradicaloid Nature Inherited In Derivatives Of Thieno[3,4 -c][1,2,5]thiadiazole: A Computational Study, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp05106c/

6199 Hong Li, Yuhao Zhang, Liang Zhao, et al., Liquid-liquid equilibria and mechanism exploration for the extraction of sulfides from FCC naphtha via organic solvent as extractant, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S016773222037063X

6200 Ziyi Liu, Miaoren Xia, Zhifang Chai, Dongqi Wang, Tracing driving forces responsible for the remarkable infectivity of 2019-nCoV: 1. receptor binding domain in its bound and unbound states, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp04435k/

6201 Hongfeng Gao, Yanli Sun, Jinpeng Zhang, et al., Understanding endohedral behaviors of ten-electron atomic and cluster system inside C60 from first-principles, Phys. E (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386947720316003

6202 Lei Guo, Mingbin Yuan, Yanyan Zhang, et al., General Method for Enantioselective Three-Component Carboarylation of Alkenes Enabled by Visible-Light Dual Photoredox/Nickel Catalysis, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c08823

6203 Shang-Jin Yang, Ling-Yun Zou, Chang Liu, et al., Codeposition of Levodopa and Polyethyleneimine: Reaction Mechanism and Coating Construction, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c16142

6204 Yumiao Ma, Nitrogen Heterocyclic Carbene (NHC) as a Versatile Oxygen Atom Acceptor that Abstracts Oxygen Atom from Aldehydes and CO2 A Computational Research, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Nitrogen_Heterocyclic_Carbene_NHC_as_a_Versatile_Oxygen_Atom_Acceptor_that_Abstracts_Oxygen_Atom_from_Aldehydes_and_CO2_A_Computational_Research/13256831

6205 Yanxia Zhu, Ze Zhang, Jun Cheng, et al., Ni-BTC metal-organic framework loaded on MCM-41 to promote hydrodeoxygenation and hydrocracking in jet biofuel production, Int. J. Hyd. Energy (2020) https://www.sciencedirect.com/science/article/abs/pii/S0360319920340945

6206 Dirk Buddensiek, Grzegorz Mlostoń, Piotr Matczak, Jürgen Voss, A DFT study on the mechanism of the formation of 1,4,2,3‐dithiadiazinanes by head‐to‐head [3 + 3] cyclodimerization of thiocarbonyl S‐imides, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/poc.4170

6207 Fei Sun, Hua Wang, Zhibin Qu, et al., Carboxyl‐Dominant Oxygen Rich Carbon for Improved Sodium Ion Storage: Synergistic Enhancement of Adsorption and Intercalation Mechanisms, Adv. Energy Mater. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.202002981

6208 Edward L. Clennan, Jacob Weber, SYNTHESES, CHARACTERIZATIONS, AND APPLICATIONS OF HELI-ACENES, United States Patent Application 20200354294 (2020) https://www.freepatentsonline.com/y2020/0354294.html

6209 Ginikachukwu Grace Nnabuike, Sukanta Mondal, Sunita Salunke-Gawali, et al., Structural features of nickel(II) mixed ligand complexes with mefenamic acid and nitrogen donor ligands, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020319372

6210 Meiling Wang, Zhigang Wang, Yu Qin, Lihong Li, Polarizability and catalytic properties of NiMo3P clusters, J. Beijing. Univ. Chem. Technol., 47, 38 (2020) http://www.journal.buct.edu.cn/CN/abstract/abstract15947.shtml

6211 Ka Lu, Peng-Yu Liang, Chao-Xian Yan, et al., Chiral phosphoric acid catalyzed atroposelective C–H amination of arenes: mechanisms, origin and influencing factors of enantioselectivity, Org. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qo/d0qo01160f/

6212 G. Golding Sheeba, D. Usha, M. Amalanathan, M. Sony Michael Mary, Identification of structure activity relation of a synthetic drug 2,6-pyridine dicarbonitrile using experimental and theoretical investigation, Wutan Huatan Jisuan Jishu (2020) http://wthtjsjs.cn/gallery/11-whjj-nov-5684.pdf

6213 Zeyu Liu, Tian Lu, Qinxue Chen, Vibrational spectra and molecular vibrational behaviors of allcarboatomic rings, cyclo[18]carbon and its analogues, Chem. Asian. J. (2020) https://onlinelibrary.wiley.com/doi/10.1002/asia.202001228

6214 Mozhdeh Shabani, Reza Ghiasi, Karim Zare, Reza Fazaeli, Quantum Chemical Study of Interaction between Titanocene Dichloride Anticancer Drug and Al12N12 Nano-Cluster, Russ. J. Inorg. Chem., 65, 1726 (2020) https://link.springer.com/article/10.1134/S0036023620110169

6215 Ali Saberinasab, Heidar Raissi, Hassan Hashemzadeh, Predicting the efficiency of polyethylene glycol-functionalised graphene in delivery of temozolomide anticancer drug and investigating the effect of pH on the drug release process: DFT and free energy calculations, Mol. Simulat. (2020) https://www.tandfonline.com/doi/abs/10.1080/08927022.2020.1845910

6216 Seyyed Ahmad Hosseinia, Fahimeh Shojaieb, Daryoush Afzali, Analysis of structural, and electronic properties of clopidogreldrug adsorption on armchair (5, 5) Single-walled carbon nanotube, Asian J. Nanosci. Mater. (2021) http://www.ajnanomat.com/article_119241_8991c8bddffd956393312af2c86abdf9.pdf

6217 Fansong Liu, Qiujing Xu, Huizhi Liang, et al., Stabilization mechanism of arsenic-sulfide slag by density functional theory calculation of arsenic-sulfide clusters, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420325577

6218 Yihan Xu, Dong Zheng, Weixiao Ji, et al., A molecular dynamics study of the binding effectiveness between undoped conjugated polymer binders and tetra-sulfides in lithium–sulfur batteries, Compos. Part. B-Eng. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1359836820335782

6219 Yuanyuan Sun, Bo Shi, Xueying Zhang, Yanli Zeng, Halogen bonding interactions in the XC5H4N···YCF3 (X = CH3, H, Cl, CN, NO2; Y = Cl, Br, I) complexes, J. Mol. Model., 26, 344 (2020) https://link.springer.com/article/10.1007/s00894-020-04606-y

6220 Batoul Makiabadi, Mohammad Zakarianezhad, Seyede Samira Hosseini, Investigation and comparison of pristine/doped BN, AlN, and CN nanotubes as drug delivery systems for Tegafur drug: a theoretical study, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01680-z

6221 Alexander N.Isaev, Nonconventional C(sp3)...Cl halogen bond in complexes of alkyl carbanions, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420311027

6222 Lin Xiao, Daobin Zhang, Jiulong Zhang, Shouzhi Pu, A iridium(III) complex-based ‘turn-on’ fluorescent probe with two recognition site for rapid detection of thiophenol and its application in water samples and human serum, Tetrahedron (2020) https://www.sciencedirect.com/science/article/abs/pii/S0040402020309649

6223 Jimin Yoon, John J. Ferrie, E. James Petersson, Improved Modeling of Thioamide FRET Quenching by Including Conformational Restriction and Coulomb Coupling, J. Phys. Chem. B, 124, 10653 (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c06865

6224 Zhineng Jiang, Yanyan Li, Qinghua Zhang, et al., Purine derivatives as high efficient eco-friendly inhibitors for the corrosion of mild steel in acidic medium: Experimental and theoretical calculations, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220370513

6225 Junwu Chen, Kun Dong, Lei Liu, et al., Anti-electrostatic hydrogen bonding between anions of ionic liquids A density functional theory study, Arxiv (2020) https://arxiv.org/ftp/arxiv/papers/2011/2011.07678.pdf

6226 Sheng-Jie Lu, Hong-Guang Xu, Xi-Ling Xu, Wei-Jun Zheng, Structural Evolution and Electronic Properties of TaSin–/0 (n = 2–15) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations, J. Phys. Chem. A, 124, 9818 (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c09209

6227 Yingying Liu, Changyan Zhu, Chaoxia Wen, et al., The Al≡Al triple bond in Al2X5+ and Al2X62+(X=Li, Na) clusters with multiple alkali metals coordination, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj04819d/

6228 Bapan Saha, Pradip Kr.Bhattacharyya, On the formation of sandwich complexes of aromatic inorganic linker: A DFT-D3 Approach, Polyhedron (2020) https://www.sciencedirect.com/science/article/abs/pii/S0277538720305684

6229 Aslı Eşme, Spectroscopic calculations, Hirshfeld surface analysis, and molecular docking studies of anticancer 6-(4-Aminophenyl)-4-(4-methoxyphenyl)-2-methoxynicotinonitrile, Spectrosc. Lett. (2020) https://www.tandfonline.com/doi/abs/10.1080/00387010.2020.1845213

6230 Yang Wang, Yan Qiao, Yu Lan, Donghui Wei, Predicting the origin of selectivity in NHC-catalyzed ring opening of formylcyclopropane: a theoretical investigation, Catal. Sci. Technol. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cy/d0cy01768j/

6231 Mohamed Hachi, Ahmed Slimi, Asmae Fitri, Theoretical design and characterization of D-A1-A based organic dyes for efficient DSSC by altering promising Acceptor (A1) moiety, J. Photochem. Photobiol. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1010603020308455

6232 Qing Ren, Feiwu Chen, Quantitative description of surface adsorption of surfactant in aqueous solution without the Gibbs equation, Chem. Commun. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cc/d0cc06202b

6233 Xiaojie Liu, Xin Jing, Yong Zhao, et al., Small Organic Molecule Based Photoelectrodes for Efficient Photoelectrochemical Cathodic Protection, ACS Appl. Electron. Mater. (2020) https://pubs.acs.org/doi/abs/10.1021/acsaelm.0c00829

6234 Shasha Yang, Dewei Rao, Jingjing Ye, et al., Mechanism of transition metal cluster catalysts for hydrogen evolution reaction, Int. J. Hydrogen Energy (2020) https://www.sciencedirect.com/science/article/abs/pii/S0360319920341756

6235 Xin Lu, Negar Javanmardi, Fengyun Wang, Mingzhu Xia, The ratiometric detection and mechanism of three typical phosphonates by quercetin-based fluorescent probe with low detection limits, J. Lumin., 231, 117778 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231320317452

6236 N. Tayebi, F. Shojaie, Detection of Cyanogen Halides by B36 Nanocluster: DFT Study, Phys. Chem. Res., 9, 107 (2021) http://www.physchemres.org/article_119671_4d43b1307633597be21b6f0abce207bf.pdf

6237 Jialin Ma, Wenhua Qiao, Xijiao Mu, et al., Optical Properties of Artemisinin and Its Derivatives, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c03361

6238 Jinfeng Zhao, Bing Jin, Effects of solvent polarity on excited state behaviors for the two intramolecular proton-transfer-site 4,4’-(hydrazine-1,2-diylidene-bis(methanylylidene))-bis(3-hydroxybenzoic acid) compound, J. Lumin. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022231320317671

6239 M. Chandra Sekhar, A thermodynamic and density functional theory study of intermolecular interactions between 2-methylaniline and some alkyl acrylates, Phys. Chem. Liq. (2020) https://www.tandfonline.com/doi/abs/10.1080/00319104.2020.1849207

6240 Tiezhu Su, Zhen Tang, Chao Yin, et al., Insights into quaternary ammonium-based ionic liquids series with tetrafluoroborate anion for CO2 capture, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220370999

6241 Wenyuan Xu, Yan Wang, Suying Li, et al., ZSM-5(8T)@γ-Al2O3 supported AlCl3 core-shell catalyst: Mechanism research on disproportionation reaction of methylchlorosilanes, Inorg. Chim. Acta (2020) https://www.sciencedirect.com/science/article/abs/pii/S0020169320313487

6242 Qiang Lu, Wen-luan Xie, Bin Hu, et al., A novel interaction mechanism in lignin pyrolysis: Phenolics-assisted hydrogen transfer for the decomposition of the β-O-4 linkage, Combust. Flame, 225, 395 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0010218020305022

6243 Veerapandian Ponnuchamy, Oihana Gordobil, René Herrera Diaz, et al., Fractionation of lignin using organic solvents: A combined experimental and theoretical study, Int. J. Biol. Macromol. (2020) https://www.sciencedirect.com/science/article/pii/S0141813020350662

6244 Chengcheng Zhao, Shiyun Xiong, Huilan Li, et al., A dendrite-free composite Li metal anode enabled by lithiophilic Co, N codoped porous carbon nanofibers, J. Power Sources, 483, 229188 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0378775320314786

6245 Mojtaba Rezaeian, Mohammad Izadyar, Mohammad Reza Housaindokht, Exploring the interaction of amino acid-based ionic liquids in water and organic solvents: Insight from MD simulations and QM calculations, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220371099

6246 Shuqi Liu, Jie Wang, Fu Tang, et al., Aqueous Systems with Tunable Fluorescence Including White-Light Emission for Anti-Counterfeiting Fluorescent Inks and Hydrogels, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c16815

6247 Yang Ye, Lei Gao, Hongxun Hao, et al., Tuning the photomechanical behavior and excellent elasticity of azobenzene via cocrystal engineering, CrystEngComm (2020) https://pubs.rsc.org/en/content/articlelanding/2020/ce/d0ce01394c/

6248 Ling Li, Jianyu Zhang, Xiaohui Wang, et al., Piezoelectricity of a Ferrocene-based Organic Small Molecule, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Piezoelectricity_of_a_Ferrocene-based_Organic_Small_Molecule/13271750

6249 Aziza K. Eshchanova, Zulaykho Smanova, Alisher G. Eshimbetov, et al., STUDY OF THE ELECTRONIC STRUCTURE OF INDIGO AND ITS ANIONS DFT METHOD, Universum: химия и биология : электрон. научн. журн. Эшчанова А.К. [и др.], 11, 29 (2020) https://7universum.com/ru/nature/archive/item/10858

6250 Jie Yina, Wendi Fua, Jinrui Zhang, et al., Unraveling the mechanism of CO2 capture and separation by porous liquids, RSC Adv., 10, 42706 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra08039j

6251 Jia Han, Lei Wang, Hanhui Zhang, et al., Determinant Factor for Thermodynamic Stability of Sulfuric Acid–Amine Complexes, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c07908

6252 Xueyu Wang, Lei Bao, Dandan Han, et al., Theoretical investigation on the degradation of methyl vinyl ketone initiated by ·OH and ·Cl in the atmosphere and aqueous particles: Mechanism, kinetics, and environmental impact analysis, Atomsph. Environ. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1352231020308396

6253 S. Janani, Hemamalini Rajagopal, S. Muthu, et al., Molecular structure, Spectroscopic (FT-IR, FT-Raman, NMR), HOMO-LUMO, Chemical reactivity, AIM, ELF, LOL and Molecular docking studies on 1-Benzyl-4-(N-Boc-amino)piperidine, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020319700

6254 Yanning Han, Tong Zhang, Xinyu Chen, et al., Spacer group-controlled luminescence and response of C3-symmetric triphenylamine derivatives towards force stimuli, CrystEngComm (2020) https://pubs.rsc.org/en/content/articlelanding/2020/ce/d0ce01539c/

6255 Akira Shigenaga, Theoretical study on reaction mechanism of phosphate-catalysed N–S acyl transfer of N-sulfanylethylanilide (SEAlide), Org. Biomol. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/ob/d0ob01968b/

6256 Xiyuan Sun, Kaiming Wang, Pengfei Yin, et al., Quasi-planar B50 sheet as a potential molecular sensor for NO2: A DFT study, Mater. Chem. Phys., 260, 124104 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0254058420314644

6257 Denys Snigur, Maksym Fizer, Alexander Chebotarev, et al., Protonation of quinoline yellow WS in aqueous solutions: Spectroscopic and DFT theoretical studies, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220371233

6258 Xiao Luo, Wei Shi, Yunfan Yang, Yongqing Li, Fluorescence probes detecting O2•_ based on intramolecular charge transfer and excited-state intramolecular proton transfer mechanisms, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220371282

6259 Zhen Dong, Zhiwen Ye, Synthesis and properties of salts derived from C4N182−, C4N18H3− and C4N18H3− anions, J. Mater. Chem. A (2020) https://pubs.rsc.org/en/content/articlelanding/2020/ta/d0ta08153a/

6260 A. Miranda, P. Arroyo, M. Zarraga, S. A. Suarez, R. Baggio, Y. Moreno, Structure of Organic Compound (E)-3-((S)1-Phenylethylamine)methylene R (+) Camphor, Crystallogr. Rep.+, 65, 1150 (2020) https://link.springer.com/article/10.1134/S1063774520070111

6261 YaFei Wang, BingBing Zhang, Zhuo Li, et al., Efficient TiO2/SubPc photocatalyst for degradation of organic dyes under visible light, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj04383d/

6262 Amr Mohamed, Asmaa M. Fahim, Medhat A. Ibrahim, Theoretical investigation on hydrogen bond interaction between adrenaline and hydrogen sulfide, J. Mol. Model., 26, 354 (2020) https://link.springer.com/article/10.1007/s00894-020-04602-2

6263 Muhan Wang, Kaixuan Zhang, Dongshuai Hou, Pan Wang, Microscopic insight into nanodiamond polymer composites: reinforcement, structural, and interaction properties, Nanoscale (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nr/d0nr07780a/

6264 Padmaja D. Wakchaure, Bishwajit Ganguly, Computational Study on Metal-Ion-Decorated Prismane Molecules for Selective Adsorption of CO2 from Flue Gas Mixtures, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04299

6265 Sourav Ghoshal, Anup Pramanik, Pranab Sarkar, Toward the H2O catalyzed N2-fixation over TiO2 doped Run clusters (n=5, 6): a mechanistic and kinetic approach, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03507f/

6266 D. Jaya Reshmi, H. Marshan, Robert D. Aruldhas, Spectroscopic characterization and structural insights of 4,4,4-trifluoro-1-(2-naphthyl)-1,3-butanedione using vibrational, optical, electronic spectra, reduced density gradient and quantum chemical calculations, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020319888

6267 Hong Li, Guanlun Sun, Dongyang Li, et al., Molecular interaction mechanism in the separation of a binary azeotropic system by extractive distillation with ionic liquid, Green Energy Environ. (2020) https://www.sciencedirect.com/science/article/pii/S2468025720302181

6268 Yao Yao, Hong-Liang Xu, Yong-Qing Qiu, Zhong-Min Su, The second-order nonlinear optical property of hydrazones-based photochromic complexes: A DFT study, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220371245

6269 Elaheh Hosseinzadeh, Akbar Heydari, N-heterocyclic carbene (NHC)-catalyzed oxidative [3+2] annulation of dioxindoles and enals: mechanism, role of NHC, role of a mixture of bases with different strength, and origin of stereoselectivity, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp05129b/
6270 Nan Lu, Hui Liang, Ping Qian, et al., Theoretical investigation on the mechanism and enantioselectivity of organocatalytic asymmetric Povarov reactions of anilines and aldehydes, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26574

6271 Fei Huang, Jiajia Ning, Wei Xiong, et al., Photoelectrochemical Performance Enhancement of ZnSe Nanorods versus Dots: Combined Experimental and Computational Insights, J. Phys. Chem. Lett., 11, 10414 (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c03254

6272 Tao Chen, Xin Zhong, Zhi Li, Fangrong Hu, Analysis of Intermolecular Weak Interactions and Vibrational Characteristics for Vanillin and Ortho-Vanillin by Terahertz Spectroscopy and Density Functional Theory, IEEE Transactions on Terahertz Science and Technology (2020) https://ieeexplore.ieee.org/abstract/document/9264690/

6273 Haydar Mohammad-Salim, Huda Ahmed Basheer, Hassan Abdallah, et al., A Molecular Electron Density Theory Study for [3+2] Cycloaddition Reactions of N-Benzylcyclohexylnitrone with Methy l-3-butenoate, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj04049e/

6274 Zexiu An, Dandan Han, Jianfei Sun, et al., Full insights into the roles of pH on hydroxylation of aromatic acids/bases and toxicity evaluation, Water Res. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0043135420312240

6275 Natália Marcomini Perez, Gabrielle Yumi Higashijima, Vania Martins Ramos, Probing solvents effects on the absorption spectrum of oxo-centered carbonyl-triruthenium clusters, Polyhedron (2020) https://www.sciencedirect.com/science/article/abs/pii/S027753872030601X

6276 Yan Jin, Tao Lu, Gang Feng, The preferred conformation of the tetrafluoro-1,3-dithietane•••isopropylamine complex revealed by rotational spectroscopy, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp05033d/

6277 B R. Raajaraman, N. R. Sheela, S. Muthu, Quantum Chemical, Vibrational Spectroscopic and Molecular Docking Studies of 1-(Diphenylmethyl)Piperazine, Polycycl. Aromat. Comp. (2020) https://www.tandfonline.com/doi/full/10.1080/10406638.2020.1852273

6278 Hong Chen, Zonghua Wang, Xianzhen Xu, et al., The microscopic structure of 1-Methoxyethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (EOMIMTFSI) during dilution with polar solvents, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220371439

6279 Huizhen Li, Ruirui Wang, Jiaxin Kang, et al., Syntheses, formation mechanisms and structures of a series of linear diborazanes, CrystEngComm (2020) https://pubs.rsc.org/en/content/articlelanding/2020/ce/d0ce01196g/

6280 Piermaria Pinter, Dominik Munz, Controlling Möbius-Type Helicity and the Excited-State Properties of Cumulenes with Carbenes, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c07940

6281 Yingying Tang, Jie Hao, Chen Fan, Xueli Cao, Preparative separation of high-purity trans- and cis-ferulic acid from wheat bran by pH-zone-refining counter-current chromatography, J. Chromat. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S0021967320310463

6282 Jayzeda Cunha Xavier, Francisco Wagner Queiroz Almeida-Neto, Priscila Teixeirada Silva, et al., Structural characterization, DFT calculations, ADMET studies, antibiotic potentiating activity, evaluation of efflux pump inhibition and molecular docking of chalcone (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020320056

6283 Chuanliang Zhao, Yi Yan, Junfa Gao, Liwei Yang, et al., A novel surface-active monomer decorating a self-floating adsorbent with high pH adaptability for anionic dyes: π-π stacking, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220371063

6284 Jian Li, Meng-Kai Liu, Quan-Song Li, Ze-Sheng Li, Theoretical study on photochemistry of furoylazides: Curtius rearrangement and subsequent reactions, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp05539e/

6285 Yan-Zhen Zheng, Hong Chen, Yu Zhou, et al., The structure and hydrogen-bond properties of N-alkyl-N-methyl-pyrrolidinium bis(trifluoromethylsulfonyl)imide and DMSO mixtures, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03640d/

6286 N. Mete Kaleli, Fatma Eroğlu, Mesutcan Şahin, et al., Assessment of the Inhibitive Behavior of a Triazole Based Schiff Base Compound in Acidic Media; An Experimental and Theoretical Approach, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020320135

6287 Sibananda G. Dash, Tejender S. Thakur, Computational Screening of Multicomponent Solid Forms of 2-Aryl-Propionate Class of NSAID, Zaltoprofen, and Their Experimental Validation, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01278

6288 Zixie Li, Jianxiang Huang, Long Ye, et al., Encapsulation of Highly Volatile Fragrances in Y Zeolites for Sustained Release: Experimental and Theoretical Studies, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04822

6289 Xinyi Xing, Yan Jia, Jingran Zhang, et al., A novel aggregation induced emission (AIE) fluorescence probe by combining tetraphenylethylene and 2′,3′-O-isopropylideneadenosine for localizing Golgi apparatus, Sensors Actuat. B (2020) https://www.sciencedirect.com/science/article/abs/pii/S0925400520315859
6290 Wen-Yu Zu, Jian-Wei Tang, Kun Hu, et al., Chaetolactam A, an Azaphilone Derivative from the Endophytic Fungus Chaetomium sp. g1, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c02214

6291 Bin Shi, Jiancheng Yu, Tianyu Tang, et al., Calculation of the UV Spectrum and Electrophilic Reactive Sites of Fentanyl Molecule Based on the Density Functional Theory, Russ. J. Phys. Chem. A, 94, 2586 (2020) https://link.springer.com/article/10.1134/S0036024420120055

6292 Vahid Daneshdoost, Reza Ghiasi, Azam Marjani, Analysis of Bonding Properties of Osmabenzyne in the Ground State (S0) and Excited Singlet (S1) State: A Quantum-Chemical Calculation, Russ. J. Phys. Chem. A, 94, 2594 (2020) https://link.springer.com/article/10.1134/S0036024420120080

6293 Ibtissem Meriem Assaba, Seyfeddine Rahali, Youghourta Belhocine, Hamza Allal, Inclusion complexation of chloroquine with α and β-cyclodextrin: Theoretical insights from the new B97-3c composite method, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020320093

6294 Tobias Deden, Lars May, Guido J. Reiss, Thomas J. J. Müller, Rapid Sequentially Palladium Catalyzed Four-Component Synthesis of Novel Fluorescent Biaryl-Substituted Isoxazoles, Catalysts, 10, 1412 (2020) https://www.mdpi.com/2073-4344/10/12/1412/htm

6295 Peng Li, Hao Wei, Meigang Duan, et al., Actinyl-Carboxylate Complexes [AnO2(COOH)n(H2O)m]2–n (An = U, Np, Pu, and Am; n = 1–3; m = 0, 2, 4; 2n + m = 6): Electronic Structures, Interaction Features, and the Potential to Adsorbents toward Cs Ion, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04887

6296 Xiaomin Tang, Wei Chen, Xianfeng Yi, et al., In Situ Observation of Non‐Classical 2‐Norbornyl Cation in Confined Zeolites under Ambient Temperature, Angew. Chem. Int. Ed. (2020) https://onlinelibrary.wiley.com/doi/10.1002/anie.202013384

6297 Amin Rezaei, Reza Ghiasi, Azam Marjani, Exploring the Substituent Еffect on the Structure and Еlectronic Рroperties of Si2(para-C6H4X)2 Мolecules, Russ. J. Phys. Chem. A, 94, 2760 (2020) https://link.springer.com/article/10.1134/S0036024420130208

6298 Ruiyuan Liu, Shuyan Yang, Yuqiang Ding, Dasha Xia, Study on the effect of substituents on the structure, volatility, and fluorescence of N-(Alkyl or TMS)-2-pyridinamine diethyl aluminum complexes, J. Organomet. Chem. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022328X20305490

6299 Yong-Fang Han, Ning-Ning Zhang, Ming-Sheng Wang, Guo-Cong Guo, Achieving Different Color Changes for Photochromic Compounds by Controlling Coordination Modes, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c08857

6300 Jingjing Li, Yuan Yang, Huimin Di, Jinzhao Wang, Cascade Hydrogenation–Cyclization of Levulinic Acid into γ-Valerolactone Catalyzed by Half-Sandwich Iridium Complexes: A Mechanistic Insight from Density Functional Theory, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c02304

6301 Minshu Cui, Kangping Cui, Xinglong Liu, et al., Synergistic Effect of Mesoporous Graphitic Carbon Nitride and Peroxydisulfate in Visible Light-Induced Degradation of Atenolol: A Combined Experimental and Theoretical Study, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720340985

6302 Junying Hu, Qi Xiong, Longjun Chen, et al., Corrosion inhibitor in CO2-O2-containing environment: Inhibition effect and mechanisms of Bis(2-ehylhexyl) phosphate for the corrosion of carbon steel, Corros. Sci. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0010938X20324549

6303 Bingjie Zhang, Yueyan Zhang, Xiaodong Yang, et al., Isometric Thionated Naphthalene Diimides As Organic Cathodes for High Capacity Lithium Batteries, Chem. Mater. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.0c03661

6304 Sina Karimzadeh, Babak Safaei, Tien-Chien Jen, Theorical investigation of adsorption mechanism of doxorubicin anticancer drug on the pristine and functionalized single-walled carbon nanotube surface as a drug delivery vehicle: A DFT study, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220371324

6305 Dongbo Wang, Jie Lu, Leilei Zhang, et al., Experimental and Molecular Dynamics Simulation Study on the Primary Nucleation of Penicillamine Racemate and Its Enantiomers in the Mixture Solvent of Water and Ethanol, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c04958

6306 Yani Liu, Jun Luo, Lin Tang, et al., Origin of the Enhanced Reusability and Electron Transfer of the Carbon-Coated Mn3O4 Nanocube for Persulfate Activation, ACS Catal., 10, 14857 (2020) https://pubs.acs.org/doi/abs/10.1021/acscatal.0c04049

6307 Wen-Li Yuan, Lei Zhang, Guo-Hong Tao, et al., Designing high-performance hypergolic propellants based on materials genome, Sci. Adv., 6, eabb1899 (2020) https://advances.sciencemag.org/content/6/49/eabb1899

6308 Venugopal Thanikachalam, Balu Seransenguttuvan, Jayaraman Jayabharathi, Versatile Accumulated Surface Plasmon Resonance of Functionalized Nanosilver in Polymer Devices, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c04612

6309 Maximilian Roca Jungfer, Ernesto Schulz Lang, Ulrich Abram, Reactions of Schiff Base-Substituted Diselenides and -tellurides with Ni(II), Pd(II) and Pt(II) Phosphine Complexes, Eur. J. Inorg. Chem., 2020, 4303 (2020) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/ejic.202000750

6310 Diego Cortés-Arriagada, Elucidating the co-transport of bisphenol A with polyethylene terephthalate (PET) nanoplastics-A theoretical study of the adsorption mechanism, Environ. Pollut. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0269749120368810?via%3Dihub

6311 Robert A. Evarestov, Andrej I. Panin, Yuri S. Tverjanovich, Argentophillic interactions in argentum chalcogenides: First principles calculations and topological analysis of electron density, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26451

6312 Cheng-Bo Li, Fenghua Xiao, Wenhua Xu, et al., Efficient self-photo-degradation of cationic textile dyes involved triethylamine and degradation pathway, Chemosphere (2020) https://www.sciencedirect.com/science/article/abs/pii/S0045653520334068

6313 Liangzhou Chen, Xuyao Qi, Yabo Zhang, et al., Reaction activity and mechanism of R3-CH structure oxidation in coal self-heating, Fuel. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0016236120327939

6314 Yue Ren, Ming-Yang Li, Yu-Xuan Song, et al., Refined standards for simulating UV-Vis absorption spectra of acceptors in organic solar cells by TD-DFT, J. Photochem. Photobiol. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1010603020308844

6315 Hui Cao, Yi-Rong Liu, Teng Huang, et al., Contributions of Alanine and Serine to Sulfuric Acid-Based Homogeneous Nucleation, Atmosph. Environ. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1352231020308694

6316 Jian Shao, Wenpeng Zhu, Xiaoyue Zhang, Yue Zheng, Molecular rotors with designed polar rotating groups possess mechanics-controllable wide-range rotational speed, npj Comput. Mater., 185 (2020) https://www.nature.com/articles/s41524-020-00457-6

6317 Jinsheng Zhang, Yufang Han, Wenxia Zhang, et al., High-Efficiency Thermal-Annealing-Free Organic Solar Cells Based on an Asymmetric Acceptor with Improved Thermal and Air Stability, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c17423

6318 Nishant T. Tayade, Sagar M. Mane, Amardeep T. Shende, et al., Dissociation of ZnO ring from Zn3O3 cluster by CASSCF, Chem. Phys. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0301010420312027

6319 Mi Lin, Zhe Huang, Zhihui Yuan, et al., Mechanism of Gold Cyanidation in Bioleaching of Precious Metals from Waste Printed Circuit Boards, ACS Sustainable Chem. Eng. (2020) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c06822

6320 Haiyan Wang, Feng-Ling Liu, How to Accomplish a Square C(N)4 Substructure of the Planar Tetracoordinate Carbon, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04876

6321 Zhi-Wen Zhao, Yu-Jiao Dong, Yun Geng, et al., Superiority of Iridium Photocatalyst and Role of Quinuclidine in Selective α-C(sp3)–H Alkylation: Theoretical Insights, J. Org. Chem. (2020) https://pubs.acs.org/doi/full/10.1021/acs.joc.0c02227

6322 Ting-Ting Yang, Congcong Wang, Shi-Jun Li, et al., Possible Mechanisms and Origin of Selectivities for Phosphine‐Catalyzed [2+n] (n=3, 4) Annulations of Saturated Amines and δ‐Acetoxy Allenoates, Asian J. Org. Chem. (2020)

6323 Li-Ping Xu, Jose B. Roque, Richmond Sarpong, Djamaladdin G. Musaev, Reactivity and Selectivity Controlling Factors in the Pd/Dialkylbiarylphosphine-Catalyzed C–C Cleavage/Cross-Coupling of an N-Fused Bicyclo α-Hydroxy-β-Lactam, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c10220

6324 Shu-Xian Hu, Peng Zhang, Erli Lu, Ping Zhang, Decisive Role of 5f-Orbital Covalence in the Structure and Stability of Pentavalent Transuranic Oxo [M6O8] Clusters, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02539

6325 Arshad Hussain, Yang Luo, Tianyu Li, et al., Stop Four Gaps with One Bush: Versatile Hierarchical Polybenzimidazole Nanoporous Membrane for Highly Durable Li–S Battery, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c15549

6326 Junshan Lai, Mauro Fianchini, Miquel A. Pericàs, Development of Immobilized SPINOL-Derived Chiral Phosphoric Acids for Catalytic Continuous Flow Processes. Use in the Catalytic Desymmetrization of 3,3-Disubstituted, ACS Catal., 10, 14971 (2020) https://pubs.acs.org/doi/abs/10.1021/acscatal.0c04497

6327 Nabil Al-Zaqri, T. Pooventhiran, Ali Alsalme, et al., First-Principle Studies of Istradefylline with Emphasis on the Stability, Reactivity, Interactions and Wavefunction-Dependent Properties, Polycycl. aromat. Comp. (2020) https://www.tandfonline.com/doi/full/10.1080/10406638.2020.1857273

6328 Hao Gu, Hualin Xiong, Hongwei Yang, Guangbin Cheng, Tricyclic nitrogen-rich cation salts based on 1,2,3-triazole: Chemically stable and insensitive candidates for novel gas generant, Chem. Eng. J., 408, 128021 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894720341395

6329 Bishwajit Boruah, Bulumoni Kalita, Role of 3d transition metal doping in determining the electronic structure and properties of small magnesium clusters: a DFT-based comparison of neutral and cationic states, J. Nanopart. Res., 22, 370 (2020) https://link.springer.com/article/10.1007/s11051-020-05083-3

6330 Parsaoran Siahaan, Nurwarrohman Andre Sasongko, Retno Ariadi Lusiana, et al., The validation of molecular interaction among dimer chitosan with urea and creatinine using density functional theory: In application for hemodyalisis membrane, Int. J. Biol. Macromol. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0141813020352119

6331 Qiuping Guan, Hailong Wang, Xueye Wang, Theoretical research of second generation molecular motor with unidirectional, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4175

6332 Dongpeng Zhao, Reza Medi Saputra, Peng Song, How graphene strengthened molecular photoelectric performance of solar cells: A photo current-voltage assessment, Solar Energy, 213, 271 (2021) https://www.sciencedirect.com/science/article/pii/S0038092X20311907

6333 Ziyan Gao, Mengyao Hao, Zesheng Li, Theoretical study on thienothiophene core Hole-Transporting Materials in Perovskite Solar Cells: S atom Position Effect, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420311635

6334 Wenjuan Yuan, Ziliang Deng, Zhouhong Ren, et al., Monolayer goldene intercalated in graphene layers, Appl. Phys. Lett. 117, 233102 (2020) https://aip.scitation.org/doi/full/10.1063/5.0019487

6335 Tabish Jadoon, Tariq Mahmood, Khurshid Ayub, Silver cluster (Ag6) decorated coronene as non-enzymatic sensor for glucose and H2O2, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1093326320306136

6336 Alexander V. Vashchenko, Anton V. Kuzmin, Bagrat A. Shainyan, Single Si‐doped fullerene as a catalyst in the oxygen reduction reaction: A quantum chemical insight, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26565

6337 Yingnan Zhang, Jiawei Li, Zhipeng Yin, et al., Quantum Chemical Study of the Carbon Dioxide-Philicity of Surfactants: Effects of Tail Functionalization, Langmuir (2020) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.0c02789

6338 Zhiling Liu, Jing He, Ya Li, et al., Dative versus electron-sharing bonding in the isoelectronic argon compounds ArR+ (R = CH3, NH2, OH, F), New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj05326k/

6339 Daniel P. Devore, Thomas L. Ellington, Kevin L. Shuford, Interrogating the Interplay between Hydrogen and Halogen Bonding in Graphitic Carbon Nitride Building Blocks, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/full/10.1021/acs.jpca.0c09154

6340 Ricardo J. Fernández-Terán, Laurent Sévery, Coordination Environment Prevents Access to Intraligand Charge-Transfer States through Remote Substitution in Rhenium(I) Terpyridinedicarbonyl Complexes, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02914

6341 Hao Liu, Naoki Ando, Shigehiro Yamaguchi, et al., Excited-state conformation capture by supramolecular chains towards triplet-involved organic emitters, Chin. Chem. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1001841720307282

6342 Maryam Faraj Pour Mojdehi, Mokhtar Ganjali Koli, Mahsa Dolatkhah Ouch Bolagh, et al., A detailed computational study on binding of kinase inhibitors into β-cyclodextrin: inclusion complex formation, Mol. Syst. Des. Eng. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/me/d0me00140f/

6343 Georg Dazinger, Reaction Mechanism of 2-Amido-2-Aminoacetic Acid-Formation from Amides and 2-Iminoacetic Acid: A DFT-study and Wavefunction Analysis, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Reaction_Mechanism_of_2-Amido-2-Aminoacetic_Acid-Formation_from_Amides_and_2-Iminoacetic_Acid_A_DFT-study_and_Wavefunction_Analysis/13347545

6344 Xiu-Jun Zheng, Raza Ullah Shah Bacha, Dong-Mei Su, Qing-Jiang Pan, Main-Group Metals Stabilized Polypyrrolic Uranyl(V) Complexes via Cation–Cation Interaction with the Uranyl exo-Oxo Atom: A Relativistic Density Functional Theory Study, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02406

6345 Yuchao Liu, Shouke Yan, Zhongjie Ren, π-Conjugated Polymeric Light Emitting Diodes with Sky-Blue Emission by Employing Thermally Activated Delayed Fluorescence Mechanism, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720342054

6346 Efstratios Kritikos, Andrea Giusti, Reactive Molecular Dynamics Investigation of Toluene Oxidation under Electrostatic Fields: Effect of the Modeling of Local Charge Distribution, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c08040

6347 Krzysztof Biernacki, Hiléia K. S. Souza, Cláudio M. R. Almeida, et al., Physicochemical Properties of Choline Chloride-Based Deep Eutectic Solvents with Polyols: An Experimental and Theoretical Investigation, ACS Sustainable Chem. Eng. (2020) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c08288

6348 Li Tang, Weihua Zhu, Molecular design, property prediction, and intermolecular interactions for high‐energy cage compounds based on the skeletons of RDX and HMX, Chin. J. Chem. Soc. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202000405

6349 Reza Fazaeli1, Abdullah Ghasemi, Computational Review of Conformers 2-choroacetaldehyd, Int. J. New. Chem. (2020) http://www.ijnc.ir/article_239412_7ffd432f9cf70fc22bcb60ceef4041a4.pdf

6350 Tiezheng Miao, Baowen Wang, Wentao Li, et al., Efficient all-solution-processing deep-red polymer light-emitting diodes (PLEDs) based on [Ir(dpqx)2(N^O)]-heteroleptic complexes with asymmetric N^O-ancillary π-donors, J. Lumin., 232, 117843 (2021) https://www.sciencedirect.com/science/article/abs/pii/S002223132031810X

6351 Jun Li, Jie Xu, Xiaomin Wang, et al., Novel 2,5-bis(6-(trimethylamonium)hexyl)-3,6-diaryl-1,4-diketopyrrolo[3,4-c]pyrrole pigments as levelers for efficient electroplating applications, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/abs/pii/S0143720820317617

6352 Richard N. L. Terrett, George Tsekouras, Takuya Tsuzuki, et al., Electronic structure modelling of the edge-functionalisation of graphene by MnxOy particles, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp04178e/

6353 Jiawen Qiu, Xianwei Zhao, Xiaohui Ma, et al., Contribution of methyl hydroperoxide to sulfuric acid-based new particle formation in the atmosphere, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420311659

6354 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Adsorption of 1-chloro-1,2,2,2-tetrafluoroethane on pristine, Al, Ga-doped boron nitride nanotubes: a study involving PBC-DFT, NBO analysis, and QTAIM, Can. J. Chem. (2020) https://cdnsciencepub.com/doi/abs/10.1139/cjc-2020-0309

6355 Yin-Feng Wang, Tian Qin, Jia-Jun Wang, et al., Switching from Electride-like Molecule to Molecular Electride K-F6C6H6 Driven by Oriented External Electric Field, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp05878e

6356 Jidong Jia, Xueru Zhang, Yuxiao Wang, et al., Enhanced Two-Photon Absorption of Cross-Conjugated Chalcone Derivatives: Modulation of the Effective π-Conjugated Structure, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c08656

6357 Yao Xiao, Xianfeng Yi, Wenli Peng, et al., Precisely regulating the Brønsted acidity and catalytic reactivity of novel allylic C–H acidic catalysts, Fuel, 289, 119845 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236120328416

6358 Liu Xing, Shi Guosheng, Super strong interactions between multivalent anions and graphene, Chin. Phys. B (2020) https://iopscience.iop.org/article/10.1088/1674-1056/abd396/meta

6359 Peng Ren, Pin-wen Huang, Xiao-fan Yang, et al., Hydrophilic Sulfonated 2,9-Diamide-1,10-phenanthroline Endowed with a Highly Effective Ligand for Separation of Americium(III) from Europium(III): Extraction, Spectroscopy, and Density Functional Theory Calculations, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03002

6360 Luis R Domingo, Mar Ríos-Gutiérrez, Nivedita Acharjee, Unveiling the Unexpected Reactivity of Electrophilic Diazoalkanes in [3+2] Cycloaddition Reactions within Molecular Electron Density Theory, Preprints (2020) https://doi.org/10.20944/preprints202012.0364.v1

6361 Nelly V.P. Rangel, Leonardo P.da Silva, Vinícius S. Pinheiro, et al., Effect of additives on the oxidative stability and corrosivity of biodiesel samples derived from babassu oil and residual frying oil: An experimental and theoretical assessment, Fuel (2020) https://www.sciencedirect.com/science/article/abs/pii/S0016236120329355

6362 Hanyu Zhang, Chaonan Cui, Miao Yan, et al., An Oxygen-Passivated Vanadium Cluster [V@V10O15]– with Metal-Metal Coordination Produced by Reacting Vn– with O2, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp05385f

6363 Jean N Laner, Henrique de Castro Castro, Fabiano Severo Rodembusch, Eduardo C Moreira, New insights on ESIPT process based on solid-state data and state-of-the-art computational methods, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp05502f

6364 Thomas A. Manz, Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules, RSC Adv., 10, 44121 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra06392d

6365 Zhongyue Yang, Natalia Hajlasz, Adam H. Steeves, Heather J. Kulik, Quantifying the long-range coupling of electronic properties in proteins with ab initio molecular dynamics, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Quantifying_the_Long-Range_Coupling_of_Electronic_Properties_in_Proteins_with_Ab_Initio_Molecular_Dynamics/13368692

6366 ATHMANI Ali Salah, Etude par modélisation moléculaire des interactions intermoléculaires dans le système : p-phenylènediamine / acide 3,5-dinitrosalicylique, Thesis of University May 8, 1945 Guelma (2020) http://dspace.univ-guelma.dz:8080/xmlui/bitstream/handle/123456789/9546/these%20de%20doctorat%20ATHMANI%20ALI%20SALAH.pdf?sequence=1&isAllowed=y

6367 Qi Liang Lu, Qi Quan Luo, Structures and Properties of CoB19+/0/– Clusters, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c05542

6368 Lin Li, Bao-Hua Yang, Ai-Hua Zhang,Application of Gaussian and Multiwfn Software in Judging the Aromaticity of Anthracene and Phenanthrene, Chin. J. Chem. Edu. (2020) http://www.hxjy.chemsoc.org.cn/CN/abstract/abstract12480.shtml

6369 Ling Liu, Fangqun Yu, Kaipeng Tu, et al., Influence of atmospheric conditions on the role of trifluoroaceticacid in atmospheric sulfuric acid-dimethylamine nucleation, Atmosph. Chem. Phys. (2020) https://acp.copernicus.org/preprints/acp-2020-1186/

6370 Hui Ma, Qing-Mei Zhang, Guang Cheng, et al., Heteroatom Engineering of Hyper-Cross-Linked Polymers for Iodine Capture, ACS Appl. Polym. Mater. (2020) https://pubs.acs.org/doi/abs/10.1021/acsapm.0c01047

6371 Zhaojian Zheng, Fengcai Li, Long Zhou, et al., A protonated salt constructed by tetrafluoroterephthalic acid and 5, 6-dimethyl benzimidazole: Design, synthesis, proton transfer and luminescent property, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020320949

6372 Parisa Parsa, Reza Ghiasi, Azam Marjani, Quantum‐chemical investigation of the phosphine ligand effects on the structure and electronic properties of a rhenabenzyne complex, J. Chin. Chem. Soc. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202000288

6373 Zhengyan Zhao, Xiaolu Zhang, Xuedan Song, Ce Hao, Fluorescence quenching mechanism of 9-hydroxyphenal-1-one carbon quantum dots by Cu2+ ions: an experimental and computational investigation, J. Photochem. Photobiol. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S101060302030900X

6374 Lei Liu, Bingqing Sun, Ran Ding, Yueyuan Mao, Theoretical Investigations on the Excited-State Dynamics of an Al3+ Fluorescence Sensor, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c09977

6375 Yixiang Bao, Shanshan Deng, Giovanni Cagnetta, et al., Role of Hydrogenated Moiety in Redox Treatability of 6:2 Fluorotelomer Sulfonic Acid in Chrome Mist Suppressant Solution, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420328661

6376 Shu-Xin Pan, Ting-Zheng, Tang-Fu Xiao, Jie-Hui Xie, Extensive removal of thallium by graphene oxide functionalized with aza-crown ether, RSC Adv., 10, 44470 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra09193f

6377 Elias M Neeman, Thérèse Huet, Conformational changes in hydroxyl functional group upon hydration: the case study of Endo Fenchol, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp06042a

6378 Qian Guo, Jianguang Feng, Haiying Liu, et al., Underlying Electrochemical Activity Mechanisms on Tunable Electronic Structures of Graphene Quantum Dots Doped with Nitrogen and Sulfur Heteroatoms, J. Electrochem. Soc. (2020) https://iopscience.iop.org/article/10.1149/1945-7111/abd44d/meta

6379 M.Stasiulewicz, A.Panuszko, M.Śmiechowski, P.Bruździak, et al., Effect of urea and glycine betaine on the hydration sphere of model molecules for the surface features of proteins, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220373323

6380 Qi Lai, Teng Fei, Ping Yin, Jean'ne M.Shreeve, 1,2,3-Triazole with Linear and Branched Catenated Nitrogen Chains —The Role of Regiochemistry in Energetic Materials, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720342649

6381 Yunfei Song, Shuo Chen, Fei Luo, Lanyi Sun, Absorption of Toluene Using Deep Eutectic Solvents: Quantum Chemical Calculations and Experimental Investigation, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c04986

6382 Junqing Li, Lihua Kang, The density functional theory study of 2D nonmetallic catalyst defective graphene for acetylene hydration, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26561

6383 Dong-Hui Xu, Yang Chen, Si-Yuan Zhang, et al., Excitation Wavelength Dependent Charge Generation Dynamics in a Nonfullerene Organic Solar Cell Interface, Solar RRL (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/solr.202000719

6384 Tao Wang, Zhubin Hu, Xiancheng Nie, et al., Thermochromic Aggregation-Induced Dual Phosphorescence via Temperature-Dependent sp3-Linked Donor-Acceptor Electronic Coupling, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/A_General_Design_Principle_for_Aggregation-Induced_Room-Temperature_Phosphorescence_via_An_sp3-Linked_Donor-Acceptor_Structure/12599951

6385 Xie Liu, Peng Chen, Chengli Fan, et al., Influence of hydrogen bond strength between functional groups of organic pollutant and water molecules on ice impurity during suspension crystallization, Chin. J. Environ. Eng., 15, 1 (2021) http://www.cjee.ac.cn/en/article/doi/10.12030/j.cjee.202003025

6386 Dongdong Wang, Tianxin Bai, Xue Wang, et al., Sensing Mechanism of Excited‐State Intermolecular Hydrogen Bond for Phthalimide: Indispensable Role of Dimethyl Sulfoxide, Chin. J. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202000604

6387 Qianqian Yin, Mengtian Liu, Yonghua Li, et al., Computational Study of Phosphate Adsorption on Mg/Ca Modified Biochar Structure in Aqueous Solution, Chemosphere (2020) https://www.sciencedirect.com/science/article/abs/pii/S0045653520335724

6388 Emmanuel A. Bisong, Hitler Louis, Tomsmith O. Unimuke, et al., Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3,6-difluoro-p-xylene, 3,6-dichloro-p-xylene and 3,6-dibromo-pxylene: DFT study, Heliyon, 6, e05783 (2020) https://www.sciencedirect.com/science/article/pii/S2405844020326268

6389 Haoyue Zhang, Yurong Guo, Zibo Wu, et al., Unveiling the Theoretical Mechanism of Purely Organic Room Temperature Phosphorescence Emission and Heteroatomic Effects on Singlet-Triplet Intersystem Crossing for Isopropylthioxanthone Derivatives, J. Lumin. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022231320318317

6390 Ling Zhu, Huan Cheng, Wenhui Han, et al., Structure-Dependent Fenton Reactivity and Degradation Pathway of Methylimidazolium Ionic Liquids, ACS EST Water (2020) https://pubs.acs.org/doi/full/10.1021/acsestwater.0c00162

6391 Nabil Omri, Yuxiang Bu, TD-DFT Studies on sp- and sp2-Hybridized Single Vacancy-Defected [60]Fullerene: Electronic Excitation and Nonlinear Optical Properties of C59 [9-4] and C59 [8-5] Isomers, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c08533

6392 Nasimeh Lari Dashti, Afshan Mohajeri, Morphological engineering of carbon-based materials: in the quest of efficient catalysts for overall water splitting, Int. J. Hyd. Energy (2020) https://www.sciencedirect.com/science/article/abs/pii/S0360319920344700

6393 Honglei Xia, Xiujuan Qi, Wenquan Zhang, et al., New Insight into the Aromaticity of cyclo-N5– by Constructing 3D Arrays in Crystal Structures, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01458

6394 Mingtai Sun, Tian Wang, Xin Yang, et al., Facile mitochondria localized fluorescent probe for viscosity detection in living cells, Talanta, 225, 121996 (2021) https://www.sciencedirect.com/science/article/abs/pii/S003991402031287X

6395 Steve Scheiner, Competition between a Tetrel and Halogen Bond to a Common Lewis Acid, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c10060

6396 He-Mei Yin, Nan Wu, Bi-Jian Zhou, et al., Slow-Release Drug–Drug Cocrystals of Oxaliplatin with Flavonoids: Delaying Hydrolysis and Reducing Toxicity, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c00622

6397 Faizan Ullah, Sundus Irshad, Saima Khan, et al., Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study, J. Phys. Chem. Solids (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022369720328146

6398 B.B Harianto, Ade Irfansyah, Yuyun Suprapto, Low cost prototype simulation of spectrum analyzer base on GNU radio and RTL-SDR, IOP Conf. Ser.: Mater. Sci. Eng., 909, 012011 (2020) https://iopscience.iop.org/article/10.1088/1757-899X/909/1/012011/pdf

6399 Chen Yang, Lei Chen, Wenkang Wu, et al., Investigating the Stabilizing Forces of Pentazolate Salts, ACS Appl. Energy Mater. (2020) https://pubs.acs.org/doi/abs/10.1021/acsaem.0c02052

6400 ARSHAD MEHMOOD, A COMPUTATIONAL TOOLKIT TO UNDERSTAND ORBITAL OVERLAP AND CHEMICAL REACTIVITY, Doctor Dissertation of The Islamia University of Bahawalpur (2020) https://repository.tcu.edu/bitstream/handle/116099117/42785/MehmoodArshad_dissertation.pdf

6401 V. Daneshdoost, R. Ghiasi, A. Marjani, INVESTIGATING THE EFFECTS OF THE EXTERNAL ELECTRIC FIELD ON OSMABENZYNE IN THE GROUND (S0) AND FIRST EXCITED SINGLET (S1) STATES: INSIGHT INTO STRUCTURES, ENERGY, AND PROPERTIES, J. Struct. Chem., 61, 1691 (2020) https://link.springer.com/article/10.1134/S0022476620110037

6402 R. Ghiasi, M. Rahimi, R. Ahmadi, QUANTUM-CHEMICAL INVESTIGATION OF THE COMPLEXATION OF TITANOCENE DICHLORIDE WITH C20 AND M+@C20 (M+ = Li, Na, K) CAGES, J. Struct. Chem., 61, 1681 (2020) https://link.springer.com/article/10.1134/S0022476620110025

6403 Ivan'kova Yuliya Igorevna, Egorova Anna Nikolaevna, Tsirelson Vladimir Grigoryevich, FORCES IN THE ELECTRONIC SUBSYSTEM OF THE DIMETHYLPHOSPHATE ANION - S8 COMPLEX IN THE FIELD OF COVALENT AND NON-COVALENT INTERACTIONS, SUCCESS IN CHEMISTRY AND CHEMICAL TECHNOLOGIES Vol. XXXIV (2020) https://muctr.ru/upload/iblock/282/2822ffeb4ffe7ece74216327f87bccad.pdf

6404 Krivitskaya Alexandra Vyacheslavovna, Tsirelson Vladimir Grigorievich, THE NEW QUANTUM-CHEMICAL TOOL FOR IDENTIFICATION OF ELECTRONIC EFFECTS IN MOLECULAR COMPLEXES, SUCCESS IN CHEMISTRY AND CHEMICAL TECHNOLOGIES Vol. XXXIV (2020) https://muctr.ru/upload/iblock/282/2822ffeb4ffe7ece74216327f87bccad.pdf

6405 Ricardo Pino-Rios, Miquel Solà, The Relative Stability of Indole Isomers Is a Consequence of the Glidewell-Lloyd Rule, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c09549

6406 Reza Ghiasi, Rashin Emami, Maryam Vasfi Sofiyani, Cyclometalation in the (η3-C5H5)Co(η2-C2H2)(PMe3) and (η3-C9H7)Co(η2-C2H2) (PMe3) complexes: A computational investigation, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220373396

6407 Reza Ghiasi, Maryam Vasfi Sofiyani, Rashin Emami, Quantum‐chemical calculations on the slippage of cyclopentadienyl and indenyl ligands in the (η3‐dienyl)Ir(PX3)3; (X = H, F, Cl, Me) complexes, J. Chin. Chem. Soc. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202000507

6408 Rui Zhao, Li Sheng, Kunqi Gao, Theoretical prediction of the host of Helium: (HSiO3/2)n (n = 4, 6, 8) POSS material, Materials Today Commun. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2352492820329834

6409 Maksym Fizer, Michael Filep, Oksana Fizer, Cetylpyridinium picrate: Spectroscopy, conductivity and DFT investigation of the structure of a new ionic liquid, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020321165

6410 Dongdong Feng, Dawei Guo, Yu Zhang, et al., Adsorption-enrichment characterization of CO2 and dynamic retention of free NH3 in functionalized biochar with H2O/NH3·H2O activation for promotion of new ammonia-based carbon capture, Chem. Eng. J., 409, 128193 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894720343096

6411 Yong-jin Peng, He-Huang, Chang-jun Wang, et al., Probing the dynamical behavior in glass transition of PVPh-PEO blend, J. Nano-cryst. Solid., 554, 120561 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022309320306712

6412 Xun Kan, Guanqing Zhang, Yingying Luo, et al., Efficient catalytic removal of COS and H2S over graphitized 2D micro-meso-macroporous carbons endowed with ample nitrogen sites synthesized via mechanochemical carbonization, Green Energy Environ. (2020) https://www.sciencedirect.com/science/article/pii/S246802572030251X

6413 Ye Tao, Lele Tang, Qi Wei, et al., Near-Infrared-Excitable Organic Ultralong Phosphorescence through Multiphoton Absorption, Research, 2020, 2904928 (2020) https://spj.sciencemag.org/journals/research/2020/2904928/

6414 Chang-Sheng Wang, Qiao Sun, Felipe García, Cobalt-Catalyzed Intermolecular [2+2+2] Cycloaddition of Nitriles and Alkynes: Facile Synthesis of Polyarylpyridines and Their Mechanochemical Cyclodehydrogenation to Nitrogen-Containing Polyaromatics, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Cobalt-Catalyzed_Intermolecular_2_2_2_Cycloaddition_of_Nitriles_and_Alkynes_Facile_Synthesis_of_Polyarylpyridines_and_Their_Mechanochemical_Cyclodehydrogenation_to_Nitrogen-Containing_Polyaromatics/13465697

6415 Fahad A. Alharthi, Nabil Al-Zaqri, Ali Alsalme, et al., Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations, J. Mol. Liq., 324, 115134 (2021) https://www.sciencedirect.com/science/article/pii/S0167732220373761

6416 J. Priscilla, D. Arul Dhas, I. Hubert Joe, S. Balachandran, Spectroscopic, electron localization function, chemical reactivity and antihypertensive activity study on hordenine alkaloid by density functional theory approach, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020321360

6417 Yuying Ma, Kai Zhang, Yuchen Zhang, et al., Intermolecular interaction on excited-state properties of fluoro-substituted thermally activated delayed fluorescence molecules with aggregation-induced emission: a theoretical perspective, Mol. Phys. (2020) https://www.tandfonline.com/doi/abs/10.1080/00268976.2020.1862931

6418 Toon Verstraelen, William Adams, Leila Pujal, et al., IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26468

6419 Tingting Zhu, Ping Ning, Zezhi Chen, Structures and spectroscopic properties of low-energy candidate structures for toluene-(H2O)n (n=1–10) clusters, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732220374559

6420 Renyer A.Costa, Gabriel de A.Barros, Jonathas N.da Silva, Experimental and theoretical study on spectral features, reactivity, solvation, topoisomerase I inhibition and in vitro cytotoxicity in human HepG2 cells of guadiscine and guadiscidine aporphine alkaloids, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286020321578

6421 Guang-Yan Sun, Song Xiao, Long Yi Jin, Jianping Wang, The Mechanism of Selective Binding Ability between Opiate Metabolites and Acyclic Cucurbit[4]uril: an MD/DFT Study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp05728b

6422 Yuying Ma, Kai Zhang, Yuchen Zhang, et al., Effects of Secondary Acceptors on Excited-State Properties of Sky-Blue Thermally Activated Delayed Fluorescence Molecules: Luminescence Mechanism and Molecular Design, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c08994

6423 Chao-Jing Sun, Guoyun Meng, Ya Li, et al., Millisecond Time-scale Photoluminescence of B–N-doped Tetrathienonaphthalene with Borane/Amine Substituents, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03196

6424 Chattarika Sukpattanacharoen, Nawee Kungwan, Theoretical insights of solvent effect on excited-state proton transfers of 2-aryl-3-hydroxyquinolone, J. Mol. Liq., 325, 115035 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732220372779

6425 Anton V. Kuzmin, Bagrat A. Shainyan, Theoretical Density Functional Theory Study of Electrocatalytic Activity of MN4-Doped (M = Cu, Ag, and Zn) Single-Walled Carbon Nanotubes in Oxygen Reduction Reactions, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04727

6426 Hongling Zhang, Mingxing Shi, Jianzhe Ma, et al., The interaction and mechanism between threonine-montmorillonite composite and Pb2+ or Cu2+: Experimental study and theory calculation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732220374857

6427 Simon Claude NDIKA NGOMB, TAMAFO FOUEGUE Aymard Didier, A.T.E.B.A.A.M.A.N.A.Baruch, et al., DFT/B3LYP AND BP86 EXAMINATION OF MONONUCLEAR HALF-SANDWICH nd7 METALLO DRUG COMPLEXES BASED ON N∩O DENDRITIC SCAFFOLDS, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326320306197

6428 S. Kenouche, A. Belkadi, R. Djebaili, N. Melkemi, High regioselectivity in the amination reaction of isoquinolinequinone derivatives using conceptual DFT and NCI analysis, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326320306173

6429 Ming Li, Chengyu Wang, Di Wang, Jian Li, Structure-Dependent Photoluminescence of Europium(III) Coordination Oligomeric Silsesquioxane: Synthesis and Mechanism, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04365

6430 Sidra Khan, Hasnain Sajid, Khurshid Ayub, Tariq Mahmood, Sensing of toxic Lewisite (L1, L2, and L3) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4181

6431 Zheyuan Liu, Xiaojiao Jin, Yanfeng Dang, Mechanistic Studies of Copper(I)-Catalyzed Stereoselective [2,3]-Sigmatropic Rearrangements of Diazoesters with Allylic Iodides/Sulfides, ACS Catal., 11, 691 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.0c04620

6432 Mostafa Khoshsefat, Mohsen Mogheiseh, Gholam Hossein Zohuri, Saeid Ahmadjo, Topological and Electronic Properties of Chlorine-Substituents on the α-Diimine Ni-based Catalysts, Polymer Science, Series B, 62, 602 (2020) https://link.springer.com/article/10.1134/S1560090420330039

6433 Yuting He, Ding Jiang, Xue Li, et al., Efficient fixation of CO2 into carbonates by tertiary N-functionalized poly(ionic liquids): Experimental-theoretical investigation, J. CO2 Util., 44, 101427 (2021) https://www.sciencedirect.com/science/article/abs/pii/S221298202031057X

6434 Tian Lu, Minjie Li, Zhenpeng Yao, Wencong Lu, Accelerated Discovery of Boron-dipyrromethene Sensitizer for Solar Cells by Integrating Data Mining and First Principle, J. Materiomics (2021) https://www.sciencedirect.com/science/article/pii/S2352847820305426

6435 Jipeng Xu, Su Xue, Jinli Zhang, et al., Molecular Design of the Amphiphilic Polymer as a Viscosity Reducer for Heavy Crude Oil: From Mesoscopic to Atomic Scale, Energy Fuels (2020) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.0c03260

6436 Jianjun Zhang, Yubin He, Kaiyu Zhang, et al., Cation‐dipole Interaction that Creates Ordered Ion Channels in an Anion Exchange Membrane for Fast OH− Conduction, AIChE J. (2021) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.17133

6437 Yingjie Li, Haiyu Chang, Hui Yan, et al., Reversible Absorption of Volatile Organic Compounds by Switchable-Hydrophilicity Solvents: A Case Study of Toluene with N,N-Dimethylcyclohexylamine, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04443

6438 Eugene A. Katlenok, Anton V. Rozhkov, Oleg V. Levin, et al., Halogen Bonding Involving Palladium(II) as an XB Acceptor, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01474

6439 Emmanuel I. Ubana, Hitler Louis, Obieze C. Enudi, et al., DFT Study of the Structural, Electronic, Bonding Nature, NBO Analysis, and Thermodynamic Properties of Halogenated (F, Cl, Br) and Heteroatom (O, N, S) doped Cyclopropane, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-136338/v1_stamped.pdf

6440 He Jiang, Jibiao Jin, Zijie Wang, et al., Constructing Donor-resonance-Donor Molecules for Acceptor-Free Bipolar Organic Semiconductors, Research (2021) https://spj.sciencemag.org/journals/research/aip/9525802/

6441 Wenqi Liu, Leighton O. Jones, Huang Wu, et al., Supramolecular Gold Stripping from Activated Carbon Using α-Cyclodextrin, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c11769

6442 Wei Sun, Fei Wang, Bao Zhang, et al., A rechargeable zinc-air battery based on zinc peroxide chemistry, Science, 371, 46 (2021) https://science.sciencemag.org/content/371/6524/46.abstract

6443 Venkatesh Gude, Kumar Biradha, Effect of Noncovalent Interactions on the Intersystem Crossing Behavior in Charge-Transfer Cocrystals of 3,5-Dinitrobromobenzene, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c08726

6444 Ruijuan Shi, Luojia Liu, Yong Lu, et al., In Situ Polymerized Conjugated Poly(pyrene‐4,5,9,10‐tetraone)/Carbon Nanotubes Composites for High‐Performance Cathode of Sodium Batteries, Adv. Energy Mater. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.202002917

6445 Bin Shi, Li Yuan, Tianyu Tang, et al., Spectral analysis and density functional theory study of tert-butylhydroquinone. Acta Phys. Sin. (2021) http://wlxb.xml-journal.net/article/doi/10.7498/aps.70.20201555

6446 Ming Lin, Xianwei Hu, Jiangyu Yu, et al., Raman spectroscopy and quantum theory calculations on complexes in the KF-AlF3-Al2O3 system, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732220375097

6447 Bifa Cao, You Li, Qiao Zhou, et al., Synergistically improving myricetin ESIPT and antioxidant activity via dexterously trimming atomic electronegativity, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732220375140

6448 Fu-de Ren, Wen-jing Shi, Duan-lin Cao, et al., A theoretical investigation into the cooperativity effect on the TNT melting point under external electric field, J. Mol. Model., 27, 4 (2021) https://link.springer.com/article/10.1007/s00894-020-04624-w

6449 Haydar A. Mohammad-Salim, Nivedita Acharjee, Hassan H. Abdallah, Insights into the mechanism and regioselectivity of the [3 + 2] cycloaddition reactions of cyclic nitrone to nitrile functions with a molecular electron density theory perspective, Theor. Chem. Acc., 140, 1 (2021) https://link.springer.com/article/10.1007/s00214-020-02703-y

6450 Bowen Li, Jianzhong Chen, Yong Lv, et al., Influence of Humidity on Fatigue Performance of CFRP: A Molecular Simulation, Polymers, 13, 140 (2021) https://www.mdpi.com/2073-4360/13/1/140

6451 Water distribution in confined space of single-wall carbon nanotube. Acta Phys. Sin. (2021) http://wlxb.xml-journal.net/article/doi/10.7498/aps.70.20201523

6452 Shixun Sun, Jiaming Song, Naiyu Cui, et al., Research of weak interaction between water and different monolayer graphene systems, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321000048

6453 Jiabin Yin, Xingxiang Guo, Yingxin Sun, et al., Understanding the Nanoconfinement Effect on the Ethanol-to-Propene Mechanism Catalyzed by Acidic ZSM-5 and FAU Zeolites, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c07614

6454 Chao-Jiang Zhang, Hong-Guang Xu, Xi-Ling Xu, Wei-Jun Zheng, Anion Photoelectron Spectroscopy and Theoretical Studies of Al4C6–/0: Global Minimum Triangle-Shaped Structures and Hexacoordinated Aluminum, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c10048

6455 Nor Ain Fathihah Abdullah, Sharizal Hasan, Lee Sin Ang, AIM and ELF bonding analyses of M–O and M–N (Metal= Ba, Y, Zr) in metal–complexes using DFT approach, Sci. Lett., 15, 90 (2021) myjms.mohe.gov.my/index.php/SL/article/view/11798/5743

6456 Kei Ota, Rei Kinjo, Aromatic nature of neutral and dianionic 1,4-diaza-2,3,5,6-tetraborinine derivatives, RSC Adv., 11, 592 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra09040a

6457 Qian Yang, Fan Xie, Tao Lu, et al., Hydrogen bonding interactions in the 1,1,1,3,3,3-hexafluoro-2-propanol∙∙∙1,4-dioxane complex: Rotational spectroscopy and density functional theory calculations, J. Mol. Spectrosc., 376, 111408 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022285220301764

6458 Mohammed El Idrissi, Mohamed El Ghozlani, Asli Eşme, et al., Mpro-SARS-CoV-2 Inhibitors and Various Chemical Reactivity of 1-Bromo- and 1-Chloro-4-vinylbenzene in [3 + 2] Cycloaddition Reactions, Organics, 2, 1 (2021) https://www.mdpi.com/2673-401X/2/1/1

6459 Jingxiong Gao, Songyi Han, Haiming Hua, et al., Phenyl TrifluoroMethane sulfonate as a novel electrolyte additive for enhancing performance of LiNi0·6Co0·2Mn0·2O2/Graphite cells working in wide temperature ranges, J. Power Sources., 487, 229416 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0378775320317006

6460 Boqiang Gao, Qianqian Chang, Hu Yang, Selective adsorption of ofloxacin and ciprofloxacin from a binary system using lignin-based adsorbents: Quantitative analysis, adsorption mechanisms, and structure-activity relationship, Sci. Total Environ., 765, 144427 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0048969720379584

6461 Youming Dong, Minling Gao, Weiwen Qiu, Zhengguo Song, Uptake of microplastics by carrots in presence of As (III): combined toxic effects, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421000194

6462 Ze-Lin Zhu, Ling-Yang Hsu, Wun-Shan Tai, et al., Revealing the role of 1,2,4-triazolate fragment of blue-emitting bis-tridentate Ir(III) phosphors: photophysical properties, photo-stabilities and applications, Mater. Today Energy (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468606921000010

6463 B.S. Hou, Q.H. Zhang, Y.Y. Li, et al., In-depth insight into the inhibition mechanism of pyrimidine derivatives on the corrosion of carbon steel in CO2-containing environment based on experiments and theoretical calculations, Corros. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0010938X21000020

6464 Kai Li, Dong-Hui Xu, Xin Wang, Xiangyang Liu, Ultrafast Channel I and Channel II Charge Generation Processes at a Nonfullerene Donor-Acceptor PTB7:PDI Interface is Crucial for Its Excellent Photovoltaic Performance, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp05362g/

6465 Suming Jing, Zhenming Jiang, Qingjie Jiao, et al., 3,5-difluoro-2,4,6-trinitroanisole: promising melt-cast insensitive explosives instead of TNT, J. Energ. Mater. (2021) https://www.tandfonline.com/doi/full/10.1080/07370652.2020.1859645

6466 Fei Sun, Chaowei Yang, Zhibin Qu, et al., Inexpensive activated coke electrocatalyst for high-efficiency hydrogen peroxide production: coupling effects of amorphous carbon cluster and oxygen dopant, Appl. Catal. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337320312777

6467 Paola Peluso, Alessandro Dessì, Roberto Dallocchio, et al., Enantioseparation of 5,5′-Dibromo-2,2′-dichloro-3-selanyl-4,4′-bipyridines on Polysaccharide-Based Chiral Stationary Phases Exploring Chalcogen Bonds in Liquid-Phase Chromatography, Molecules, 26, 221 (2021) https://www.mdpi.com/1420-3049/26/1/221

6468 Yusi Peng, Chenglong Lin, Li Long, et al., Charge-Transfer Resonance and Electromagnetic Enhancement Synergistically Enabling MXenes with Excellent SERS Sensitivity for SARS-CoV-2 S Protein Detection, Nano-Micro Lett., 13, 52 (2021) https://link.springer.com/article/10.1007/s40820-020-00565-4

6469 Mriganka Sekhar Manna, Chandan Kumar Das, Susanta Ghanta, Design of C-H-N-O based new hetero-cyclic high energy density molecules: a theoretical survey, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-020-01694-7

6470 Mina Ahraminejad, Reza Ghiasi, Bita Mohtat, Roya Ahmadi, Computational investigation of the substituent effect in the [2 + 4] Diels–Alder cycloaddition reactions of HSi≡Si(para‐C6H4X) with benzene, J. Chin. Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202000428

6471 Chaima Daghar, Noureddine Issaoui, Thierry Roisnel, et al., Empirical and computational studies on newly synthesis cyclohexylammonium perchlorate, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286020321335

6472 Shengqiang Zhou, Xiyuan Sun, Gang Jiang, A DFT study on the adsorption of nucleobases with Au20, J. Mol. Model., 27, 29 (2021) https://link.springer.com/article/10.1007/s00894-020-04618-8

6473 Jin Lin, Qiangsheng Sun, Wei Sun, A DFT study on the C–H oxidation reactivity of Fe(IV)–oxo species with N4/N5 ligands derived from L-proline, RSC Adv., 11, 2293 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra08496d

6474 Dawei Wu, Jing Liu, Yingju Yang, et al., The role of SO2 in arsenic removal by carbon-based sorbents: A DFT study, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721000383

6475 Yanan Wang, Yurong Guo, Zibo Wu, et al., Conformational torsion, intramolecular hydrogen bonding and solvent effects in intersystem crossing of singlet-triplet excited states for heavy-atom-free organic long persistent luminescence, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221000179

6476 Amrit Singh, Amritpal Singh, Amanjot, Role of non-conventional hydrogen bonding in controlling regioselectivity for nucleophilic aromatic substitution of 4,6-dinitroisoindoline-1,3-dione with 1,2,3-triazole isomers: a computational studies, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-020-01689-4

6477 Akbar Ali, Aleksey Kuznetsov, Muhammad Usman Khan, 2-Amino-6-Methylpyridine Based Co-Crystal Salt Formation Using Succinic Acid: Single-Crystal Analysis and Computational Exploration, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021000247?via%3Dihub

6478 Shanshan Ma, Meishan Wang, Yanli Liu, Ab initio study of spectroscopic properties at anharmonic force fields of LiNH2, J. Mol. Model., 27, 33 (2021) https://link.springer.com/article/10.1007/s00894-020-04641-9

6479 Weixuan Zeng, Ouissam El Bakouri, Dariusz W. Szczepanik, et al., Excited State Character of Cibalackrot-Type Compounds Interpreted in Terms of Hückel-Aromaticity: A Rational for Singlet Fission Chromophore Design, ChemRxiv (2021) https://chemrxiv.org/articles/preprint/Excited_State_Character_of_Cibalackrot-Type_Compounds_Interpreted_in_Terms_of_H_ckel-Aromaticity_A_Rational_for_Singlet_Fission_Chromophore_Design/13515989

6480 Liqiang Liu, Hongmei Qu, Xiaomin Li, et al., Novel naphthalimide derived fluorescent probe based on aggregation-induced emission for turn-on detection of hydrogen sulfide, Tetrahedron (2021) https://www.sciencedirect.com/science/article/abs/pii/S004040202100003X

6481 Jinfeng Zhao, Bing Jin, Unraveling photo-excited behaviors and proton transfer mechanisms for coexisting 5-methoxy-salicylaldhyde azine isomers, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221000350

6482 Yin Zheng, Tianzhu Qin, Weiwei Zi, Enantioselective Inverse Electron Demand (3 + 2) Cycloaddition of Palladium-Oxyallyl Enabled by a Hydrogen-Bond-Donating Ligand, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.0c11504

6483 B. Gassoumi, F. E. Ben Mohamed, N. Khedmi, et al., Theoretical assessment of calix[4]arene-N-β-ketoimine (n=1–4) derivatives: Conformational studies, optoelectronic, and sensing of Cu2+cation, J. Mol. Model., 27, 16 (2021) https://link.springer.com/article/10.1007/s00894-020-04622-y

6484 Masoome Sheikhi, Yavar Ahmadi, Sadegh Kaviani, Siyamak Shahab, Molecular modeling investigation of adsorption of Zolinza drug on surfaces of the B12N12 and Al12N12 nanocages, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-020-01697-4

6485 Shijie Wang, Huiqin Wang, Nana Tian, Hong Yan, Insights for diastereoselectivity in synthesis of 2,3-dihydropyrroles by photochemical ring contraction of 1,4-dihydropyridines, Tetrahedron Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0040403920313216

6486 Hossein Sabet-Sarvestani, Hossein Eshghi, Theoretical introduction and design of Si/N catalysts as efficient reducing agents in CO2 hydroboration by planar Si/N π-conjugated molecules, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-020-01704-8

6487 Zhenfei Yang, Xinnian Xia, Luhua Shao, et al., Efficient photocatalytic degradation of tetracycline under visible light by Z-scheme Ag3PO4/mixed-valence MIL-88A(Fe) heterojunctions: mechanism insight, degradation pathways and DFT calculation, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S138589472100053X

6488 Atyeh Rahmanzadeh, Mahyar Rezvani, Masoud Darvish Ganji, Understanding the interaction properties of an eco-friendly corrosion inhibitor on Zn (1 1 0) surface: Comprehensive DFT-based MD simulation, ResearchSquare (2021) https://www.researchsquare.com/article/rs-135917/v1

6489 Fan Zhang, Tiantian Li, Wanting Chen, et al., Highly stable electron-withdrawing Cdouble bondO link-free backbone with branched cationic side chain as anion exchange membrane, J. Membrane Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0376738821000053

6490 Vera V. Voinova, Nikita A. Selivanov, Ivan V. Plyushchenko, et al., Fused 1,2-Diboraoxazoles Based on closo-Decaborate Anion–Novel Members of Diboroheterocycle Class, Molecules, 26, 248 (2021) https://www.mdpi.com/1420-3049/26/1/248/htm

6491 Jia Wei, Yuanzuo Li, Peng Song, et al., Effect of Polymerization on the Charge-Transfer Mechanism in the One (Two)-Photon Absorption Process of D–A-Type Triphenylamine Derivatives, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/10.1021/acs.jpca.0c09309

6492 Ivaylo Tankov, Rumyana Yankova, Nature of the chemical interactions in the multifunctional ionic liquid tris(2-aminothiazolium) hydrogen sulfate sulfate monohydrate, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221000921

6493 Yadong Liu, Rui Li, Yahong Liu, et al., Theoretical study on the electronic structure of NaS including spin-orbit coupling, J. Quant. Spectrosc. Ra. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022407321000133

6494 K. Anbazhakan, R. Praveena, K. Sadasivam, Theoretical insight on antioxidant potency of kanzakiflavone-2 and its derivatives, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-020-01722-6

6495 Liying Mu, Wenjing Fan, Xiang-Ai Yuan, Mechanistic insights into the C(sp3)-H heteroarylation of amides and Fukui function analysis of regioselectivity, Mol. Catal., 502, 111394 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121000110

6496 Mikhail A. Bondarenko, Alexander S. Novikov, Pavel A. Abramov, et al., 2,3,4,5-Tetraiodopyrrole as a building block for halogen bonding: formation of supramolecular hybrids with organic iodide salts in solid state, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021000624

6497 Wenliu Zhuang, Suhao Wang, Qiang Tao, et al., Synthesis and Electronic Properties of Diketopyrrolopyrrole-Based Polymers with and without Ring-Fusion, Macromolecules (2021) https://pubs.acs.org/doi/full/10.1021/acs.macromol.0c02326

6498 Constantinos A. Tsipis, Evangelos G. Bakalbassis, Stavroula A. Zisopoulou, John K. Gallos, Probing the anomeric effect and mechanism of isomerization of oxazinane rings by DFT methods, Org. Biomol. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ob/d0ob02453h

6499 Saba Hadidi, Farshad Shiri, High selective gas-phase rearrangement reaction of TCDD induced by excess electron attachment: theoretical insight on the decomposition mechanism of one of the most toxic chemical known to science, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521000874

6500 Fajar I. Pambudi, Niko Prasetyo, Insight into the Structure of the Heulandite-type Zeolite Containing Aromatic Compounds using Periodic Density Functional Theory, Mater. Today Commun. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352492821000209

6501 Shuang Yue, Chunbo Wang, Ziyang Xu, et al., A theoretical exploration of the effect and mechanism of CO on NO2 heterogeneous reduction over carbonaceous surfaces, Fuel., 290, 120102 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236120330994

6502 Tong Wei, Zhilin Yang, Mi Zhou, et al., Comparison of biotransformation mechanisms of 2, 4, 6-trinitrotoluene and its hydride-Meisenheimer metabolite by the old yellow enzyme family of flavoproteins, Energ. Mater. Front. (2021) https://www.sciencedirect.com/science/article/pii/S2666647220300361

6503 Taiping Hu, Zeyi Tu, Guangchao Han, Yuanping Yi, Origin of High-Efficiency Near-Infrared Organic Thermally Activated Delayed Fluorescence: The Role of Electronic Polarization, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c09582

6504 Luis O. de Araujo, Alfredo L. Neto, Lucas Scalon, et al., Electron-vibrational coupling on the absorption spectrum of dithienyl-diketopyrrolopyrrole dye, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821000085

6505 Mariusz Michalczyk, Magdalena Malik, Wiktor Zierkiewicz, Steve Scheiner, Experimental and Theoretical Studies of Dimers Stabilized by Two Chalcogen Bonds in the Presence of a N···N Pnicogen Bond, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c10814

6506 Jun Lu, Qing-Hua Lu, Xiao-Jun Li, Study on the growth patterns and simulated photoelectron spectroscopy of double vanadium atoms doped silicon clusters V2Sin(n ≤ 12) and their anions, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2020.1864042

6507 Yuntian Xiao, Ling Zhou, Hongxun Hao, et al., Cocrystals of Propylthiouracil and Nutraceuticals toward Sustained-Release: Design, Structure Analysis, and Solid-State Characterization, Cryst. Growth Des. (2021) http://www.060193.top/e/action/ListInfo/?classid=94

6508 Steve Scheiner, Comparison of Bifurcated Halogen with Hydrogen Bonds, Molecules, 26, 350 (2021) https://www.mdpi.com/1420-3049/26/2/350

6509 Fangjia Fu, Kang Liao, Ziteng Liu, et al., Controlled Fluorescence Enhancement of DNA-Binding Dye Through Chain Length Match between Oligoguanine and TOTO, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c09611

6510 Shuangyu Wang, Jiaqi Liu, Peng Cheng, et al., Application of an immobilized ionic liquid for the preparation of hydroxylamine via hydrolysis of cyclohexanone oxime, ZAAC (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/zaac.202000370

6511 Peipei Li, Menghang Li, Fan Zhang, et al., High-efficient nucleic acid separation from animal tissue samples via surface modified magnetic nanoparticles, Sep. Purif. Technol., 262, 118348 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621000502 (Multiwfn was not properly cited!)

6512 Guoqing Wu, Ying Liu, Guangliang Liu, et al., Characterizing the electronic structure of ionic liquid/benzene catalysts for the isobutane alkylation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221001379

6513 Tian Lu, Qinxue Chen, Interaction Region Indicator (IRI): A Very Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions, ChemRxiv (2021) https://doi.org/10.26434/chemrxiv.13591142

6514 Zeyu Liu, Tian Lu, Aihua Yuan, et al., Remarkable Size Effect on Photophysical and Nonlinear Optical Properties of All-Carboatomic Rings, Cyclo[18]carbon and Its Analogues, ChemRxiv (2021) https://doi.org/10.26434/chemrxiv.13557941.v1

6515 Remarkable Size Effect on Photophysical and Nonlinear Optical Properties of All-Carboatomic Rings, Cyclo[18]carbon and Its Analogues, ChemRxiv (2021) https://doi.org/10.26434/chemrxiv.13557941

6516 Azam Marjani, Mehdi Ghambarian, Mohammad Ghashghaee, Alkali metal doping of black phosphorus monolayer for ultrasensitive capture and detection of nitrogen dioxide, Sci. Rep., 11, 842 (2021) https://www.nature.com/articles/s41598-020-80343-9

6517 Chaofeng Huang, Yaping Wen, Jin Ma, et al., Unraveling fundamental active units in carbon nitride for photocatalytic oxidation reactions, Nat. Commun., 12, 320 (2021) https://www.nature.com/articles/s41467-020-20521-5 (Multiwfn was not properly cited!)

6518 Weijie Chi, Chao Wang, Xiaogang Liu, State-crossing from a Locally Excited to an Electron Transfer State(SLEET) Model Rationalizing the Aggregation-induced Emission Mechanism of (Bi)piperidylanthracenes, Chem. Res. Chin. Univ. (2021) https://link.springer.com/article/10.1007/s40242-021-0397-y

6519 Fan Yua, Zhaoman Zhoua, Jiajia Songa, Yanying Zhao, DFT and AFIR study on the copper(I)-catalyzed mechanism of 5-enamine-trisubstituted-1,2,3-triazole synthesis via C–N cross-coupling and the origin of ring-opening of 2H-azirines, RSC Adv., 11, 2744 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra07498e

6520 Meifang Chen, Shengrui Tong, Zhen Wang, et al., Reaction mechanism and kinetics of Criegee intermediate and hydroperoxymethyl formate, J. Environ. Sci., 105, 128 (2021) https://www.sciencedirect.com/science/article/abs/pii/S100107422030526X

6521 Hong Chen, Zonghua Wang, Peng Zhao, et al., Comparative study of the hydrogen bonding properties between bis(fluorosulfonyl)imide/bis(trifluoromethyl)sulfonylimide-based ether-functionalized ionic liquids and methanol, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221000593

6522 Niloufar Dorosti, Soghra Nikpour, Foroogh Molaei, Maciej Kubicki, A triorganotin(IV) cocrystal with pyridinic phosphoramide: crystal structure and DFT calculations, Chem. Papers (2021) https://link.springer.com/article/10.1007/s11696-020-01461-2

6523 Qiushuang Xu, Yanli Liu, Chunyue Wang, et al., Photophysical Investigation of Maleimide Units Substituted [5]Carbohelicene Derivatives: Absorption, Emission, ECD and CPL Spectral-shapes, J. Lumin. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231321000119 (Multiwfn was not properly cited!)

6524 Cheng-Cheng Feng, Zhang Zhang, Zi-Rui Wang, et al., Experimental and Theoretical Studies on Effects of Structural Modification of Tin Nanoclusters for Third-Order Nonlinear Optical Properties, Inorg. Chem. (2021) https://pubs.acs.org/doi/10.1021/acs.inorgchem.0c03331

6525 Kejun Chen, Maoqi Cao, Yiyang Lin, et al., Substituent-induced electronic localization of nickel phthalocyanine with enhanced electrocatalytic CO2 reduction, ResearchSquare (2021) https://www.researchsquare.com/article/rs-138056/v1

6526 Xuwen Chen, Davide Vione, Thomas Borch, et al., Nano-MoO2 activates peroxymonosulfate for the degradation of PAH derivatives, Water Res., 192, 116834 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0043135421000324 (Multiwfn was not properly cited!)

6527 Shang Wang, Yan Xu, Xiao-Wei Yu, A phenylalanine dynamic switch controls the interfacial activation of Rhizopus chinensis lipase, Int. J. Biol. Macro., 173, 1 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0141813021001173

6528 Yu Fan, Youzhen Li, Xi Shu, et al., Complexation and Separation of Trivalent Actinides and Lanthanides by a Novel DGA Derived from Macrocyclic Crown Ether: Synthesis, Extraction, and Spectroscopic and Density Functional Theory Studies, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.0c05317

6529 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Adsorption of 1-chloro-1,2,2,2-tetrafluoroethane on pristine, Al, Ga-doped boron nitride nanotubes a study involving PBC-DFT, NBO analysis, and QTAIM, Can. J. Chem. (2021) https://cdnsciencepub.com/doi/10.1139/cjc-2020-0309

6530 Wanxiang Zhang, Zhaoyuan Ma, Xingyi Liu, et al., Molecular Mechanism and Absorption Performance Evaluation of CO2 Capture from the PCC Process by Monoethanolamine-Based Deep Eutectic Solvents, Ind. Eng. Chem. Res. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c04970

6531 Xin Li, Linsen Zhou, Zheng Cheng, et al., Synthesis of Tautomerization-inhibited Diamino Substituted Tetraphenylethene Derivatives with Different Mechanochromism: The Vital Role of Chlorine, Mater. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/qm/d0qm00940g

6532 Chenzhe Xu, Zheng Zhang, Suicai Zhang, et al., Manipulation of Perovskite Crystallization Kinetics via Lewis Base Additives, Adv. Funct. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202009425

6533 Hongling Zhang, Feng Zhao, Mingzhu Xia, Fengyun Wang, Microscopic adsorption mechanism of montmorillonite for common ciprofloxacin emerging contaminant: Molecular dynamics simulation and Multiwfn wave function analysis, Colloid. Surf. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S0927775721000558

6534 Xi Chen, Hidehiro Sakurai, Huan Wang, et al., Theoretical study on the molecular stacking interaction and charge transport properties of triazasumanene crystals -from explanation to prediction, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp06102f

6535 Arooba Sharif, Sobia Jabeen, Saleem Iqbal, Javed Iqbal, Tuning the optoelectronic properties of dibenzochrysene (DBC) based small molecules for organic solar cells, Mat. Sci. Semicon. Proc., 127, 105689 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1369800121000329

6536 Hasnain Sajid, Faizan Ullah, Sidra Khan, et al., Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach, RSC Adv., 11, 4118 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra08099c

6537 Demin Ren, Oskar Smaga, Xinliang Fu, et al., From Antiaromatic Norcorrolatonickel(II) to Aromatic and Nonaromatic Zwitterions: Innocent Ligands with Unbalanced Charge of the Core, Org. Lett. (2021) https://pubs.acs.org/doi/full/10.1021/acs.orglett.0c04227

6538 Jiaqian Wan, Yehong Gong, Zhengdong Xu, et al., Molecular dynamics simulations reveal the destabilization mechanism of Alzheimer's disease-related tau R3-R4 Protofilament by norepinephrine, Biophys. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0301462221000016

6539 Jian-Xiong Yang, Yan Alexander Wang, How Long Can A C–C σ-Single Bond Be? . Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c08924

6540 Tat’yana F. Savel’yeva, Olga V. Khromova, Vladimir A. Larionov, et al., Expanding the Family of Octahedral Chiral-at-Metal Cobalt(III) Catalysts by Introducing Tertiary Amine Moiety Into the Ligan, Catalysts, 11, 152 (2021) https://www.mdpi.com/2073-4344/11/2/152

6541 Ruobing Wang, Chan Zou, Effects of CO2/NO/SO2 in flue gas on selenium adsorption on carbonaceous surface, Can. J. Chem. Eng. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjce.24041

6542 Payam Dana, Hamid Reza Shamlouei, Afsaneh Maleki, Sadif A. Shirvan, Push–pull effect to improve the electronic and optical properties of [7] circulene, J. Chin. Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202000500

6543 Yuyu Pan, Yao Guo, Mei Zhao, et al., Multiple “Hot exciton” channels molecular design in organic electroluminescence materials: a theoretical investigation, Mater. Adv. (2021) https://pubs.rsc.org/en/Content/ArticleLanding/2021/MA/D0MA00927J#

6544 Benedetta M. Squeo, Aggelos Avramopoulos, Alkmini D. Nega, Far-Red to Near Infrared Emissive Aqueous Nanoparticles Based on a New Organic Material with Three BODIPY Dyes at the Periphery of the Core: A Combined Experimental and Theoretical Study, Electron. Mater., 2, 24 (2021) https://www.mdpi.com/2673-3978/2/1/3

6545 Yu-Chen Wang, Shishi Feng, WanZhen Liang, Yi Zhao, Electronic Couplings for Photoinduced Charge Transfer and Excitation Energy Transfer Based on Fragment Particle–Hole Densities, J. Phys. Chem. Lett., 12, 1032 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c03514

6546 Brent Lindquist-Kleissler, John S. Wenger, Timothy C. Johnstone, Analysis of Oxygen–Pnictogen Bonding with Full Bond Path Topological Analysis of the Electron Density, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03308

6547 Monther Zreid, Zahra A. Tabasi, Yuming Zhao, Comparative studies of the noncovalent interactions in the single‐crystal packing of pyrene, pyrene‐4,5‐dione, and pyrene‐4,5,9,10‐tetraone, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4192

6548 Jinhu Wang, Cheng Wang, Han Zhang, et al., Mass spectral and theoretical investigations of the transient proton-bound dimers on the cleavage processes of the peptide GHK and its analogues, RSC Adv., 11, 4077 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra07600g

6549 Sevilya N. Yunusovaa, Alexander S. Novikov, Natalia S. Soldatova, et al., Iodonium salts as efficient iodine(III)-based noncovalent organocatalysts for Knorr-type reactions, RSC Adv., 11, 4574 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra09640g

6550 Jing Li, Ying Han, Chuan-Feng Chen, Synthesis of Chiral Helic[1]triptycene[3]arenes and Their Enantioselective Recognition Towards Chiral Guests Containing Aminoindan Groups, Molecules, 26, 536 (2021) https://www.mdpi.com/1420-3049/26/3/536

6551 Yu-Chen Wei, Shin-Wei Shen, Cheng-Ham Wu, et al., Through-Space Exciton Delocalization in Segregated HJ-Crystalline Molecular Aggregates, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c09075

6552 Mahmoud A. A. Ibrahim, Sherif M. A. Saad, Jabir H. Al-Fahemi, et al., External electric field effects on the σ-hole and lone-pair hole interactions of group V elements: a comparative investigation, RSC Adv., 11, 4022 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra09765a

6553 Mingxue Li, Qiong Mei, Dandan Han, et al., The roles of HO•, ClO• and BrO• radicals in caffeine degradation: A theoretical study, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0048969720382668

6554 Nan Li, Zhi Wang, Ming Wang, et al., Swelling-controlled positioning of nanofillers through a polyamide layer in thin-film nanocomposite membranes for CO2 separation, J. Membrane. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0376738821000491

6555 Guocai Tian, Huanhuan Du, Hongmei Zhang, First Principle Analysis on Pyridine Amide Derivatives’ Adsorption Behavior on the Pt (111) Surface, Crystals, 11, 98 (2021) https://www.mdpi.com/2073-4352/11/2/98

6556 Artem Olegovich Surov, Alexander P. Voronin, Nikita Vasilev, et al., Novel cocrystals of the potent 1,2,4-thiadiazole-based neuroprotector with carboxylic acids: virtual screening, crystal structures and solubility performance, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d0nj05644h

6557 Jiashu Huang, Xiaoshan Zheng, Yang Liu, et al., Integration of Oxygen Vacancies into BiOI via a Facile Alkaline Earth Ion-Doping Strategy for the Enhanced Photocatalytic Performance toward Indometacin Remediation, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421001102

6558 Ying Wang, Jiazhuo Li, Zhiwei Zhou, et al., Halo-fluorescein for photodynamic bacteria inactivation in extremely acidic conditions, Nat. Commun., 12, 526 (2021) https://www.nature.com/articles/s41467-020-20869-8

6559 Qian Zhang, Yongzhong Jia, Jinhe Sun, et al., Lithium isotope separation effect of N-phenylaza-15-crown-5, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221001938

6560 Li-Na Wu, Ming-Yang Li, Ming-Yue Sui, et al., Achieve Panchromatic Absorption for All-Small-Molecule Organic Solar Cells Based on Mono-Porphyrin Molecule by π Bridge Modification, Mater. Today Energy (2021) https://www.sciencedirect.com/science/article/abs/pii/S246860692100023X

6561 Bisheng Tan, Chuanguo Chai, Kaiyuan Tan, et al., Molecular polarizabilities of some energetic compounds, J. Mol. Model., 27, 51 (2021) https://link.springer.com/article/10.1007/s00894-020-04540-z

6562 Chen Zhu, Jing-Pei Cao, Zhen Yang, et al., Study on hydrodeoxygenation mechanism of anisole over Ni (111) by first-principles calculation, Mol. Catal. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121000195

6563 Masoud Arabieh, Mansour Zahedi, The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study, J. Mol. Model., 27, 50 (2021) https://link.springer.com/article/10.1007/s00894-021-04684-6

6564 Naveen Kosar, Hira Tahir, Khurshid Ayub, et al., Theoretical modification of C24 fullerene with single and multiple alkaline earth metal atoms for their potential use as NLO materials, J. Phys. Chem. Solids (2021) https://www.sciencedirect.com/science/article/abs/pii/S002236972100038X (Multiwfn was not properly cited!)

6565 Alfredo Leithold Neto, Lucas Scalon, Luis Octavio de Araujo, et al., New insights into DPP3Th and C70 based planar solar cells: A study combining DFT and experimental approach, Chem. Mater. Phys., 262, 124271 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0254058421000547

6566 Zhen Zhang, Jiayi Li, Chaoying Wan, et al., Understanding H2O2-Induced Thermo-Oxidative Reclamation of Vulcanized Styrene Butadiene Rubber at Low Temperatures, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c08867

6567 Fenfen Ma, Xiaoyan Zheng, Liangxu Xie, Zesheng Li, Sequence-dependent nanomolar binding of tripeptides containing N-terminal phenylalanine by Cucurbit[7]uril: A theoretical study, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221002051

6568 Jiaping Zhu, Jielai Xu, Chaojian Yao, et al., A new 3D Ag(I)-based high energy metal organic frameworks (HE-MOFs): synthesis, crystal structure and explosive performance, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d0nj05744d

6569 Bo-Hua Zhang, Jun-An Li, Min Wang, et al., From Luminescence Quenching to High-efficiency Phosphorescence: A Theoretical Study on the Monomer to Dimer of Platinum (II) Complexes with Both 2‑Pyridylimidazol-2-ylidene and Bipyrazolate Chelates, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp06269c

6570 Gabriela S. Ludovico, Itallo H. S. Barros, Loide O. Sallum, et al., A new isostructural halogenated chalcone with optical properties, J. Mol. Model., 27, 52 (2021) https://link.springer.com/article/10.1007/s00894-021-04673-9

6571 Nguyen Van Trang, Nguyen Minh Tam, Tran Ngoc Dung, Minh Tho Nguyen, A theoretical design of bipolar host materials for blue phosphorescent OLED, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321000140

6572 Mahmoud A. A. Ibrahim, Ossama A. M. Ahmed, Sabry El-Taher, et al., Cospatial σ-Hole and Lone Pair Interactions of Square-Pyramidal Pentavalent Halogen Compounds with π-Systems: A Quantum Mechanical Study, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.0c05795

6573 Ramling S. Mathpati, Vikas D. Ghule, Srinivas Dharavath, Nitrogen‐rich Compounds with Multiple Azole Rings: Gas Generant, Enthalpy Enhancer and Applicable Cationic Component, Asian J. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/ajoc.202000592

6574 Ze Sun, Lei Su, Doudou Yao, et al., Selective Separation of HNO3 and HCl by Extraction: The Investigation on the Noncovalent Interaction between Extractants and Acids by Density Functional Theory, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c09562

6575 Praveenkumar Sappidi, Xiaoyang Liu, Kathryn E. O’Harra, et al., How Do Ionic Liquids “Fold” Ionenes? Computational and Experimental Analysis of Imidazolium Polymers Based on Ether and Alkyl Chain Variations Dissolved in an Ionic Liquid, Macromolecules (2021) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.0c02604

6576 Warinthon Chansen, Jen-Shiang K.Yu, Nawee Kungwan, A TD-DFT Molecular Screening for Fluorescence Probe based on Excited-State Intramolecular Proton Transfer of 2’-Hydroxychalcone Derivatives, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021000381

6577 Weiwei Kang, Yan Cui, Yongzhen Yang, An acid induction strategy to construct an ultralight and durable amino-functionalized graphene oxide aerogel for enhanced quinoline pollutants extraction from coking wastewater, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721002849

6578 Maedeh kamel, Ali morsali, Heidar Raissi, Kamal Mohammadifard, Theoretical insights into the intermolecular and mechanisms of covalent interaction of Flutamide drug with COOH and COCl functionalized carbon nanotubes: A DFT approach, Chem. Rev. Lett., 3, 23 (2021) http://www.chemrevlett.com/article_104171.html

6579 Chebil Samaher, Chemek Mourad, Kamel Alimi, Theoretical investigations about the effect of electron-withdrawing groups on proprieties of A-π-D-π-A type small molecules donor for organic solar cells, J. Mol. Model., 27, 54 (2021) https://link.springer.com/article/10.1007/s00894-020-04654-4

6580 He Wang, Han Wang, Guoshuai Liu, Qun Yan, In-situ Pyrolysis of Taihu Blue Algae Biomass as Appealing Porous Carbon Adsorbent for CO2 Capture: Role of the Intrinsic N, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0048969721004927

6581 Anna Komasa, Elżbieta Bartoszak-Adamska, Zofia Dega-Szafran, Mateusz Gołdyn, Mirosław Szafran, A new diastereomeric type of N-morpholino-spiro derivative. Structural, spectroscopic and computational studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021001496

6582 Yue Fang, Tongkui Yue, Sai Li, et al., Molecular Dynamics Simulations of Self-Healing Topological Copolymers with a Comblike Structure, Macromolecules (2021) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.0c02056

6583 Yanxi Chen, Renli Yin, Lixi Zeng, et al., Insight into the effects of hydroxyl groups on the rates and pathways of tetracycline antibiotics degradation in the carbon black activated peroxydisulfate oxidation process, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421002193

6584 Jing Ma, Yutong Wang, Xueqing Yang, et al., DFT Study on the Chemical Absorption Mechanism of CO2 in Diamino Protic Ionic Liquids, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c08500

6585 Jie Li, Zhongteng Wang, Juan Yang, et al., “On-off-on” Fluorescence Switch of Graphene Quantum Dots: A Cationic Control Strategy, Appl. Surf. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169433221001860

6586 Lei Xu, Xiao Yang, Zhipeng Wang, et al., Unfolding the Extraction and Complexation Behaviors of Trivalent f-Block Elements by a Tetradentate N,O-Hybrid Phenanthroline Derived Phosphine Oxide Ligand, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03727

6587 Nivedita Acharjee, Haydar A. Mohammad‐Salim, Mrinmoy Chakraborty, et al., Unveiling the high regioselectivity and stereoselectivity within the synthesis of spirooxindolenitropyrrolidine: A molecular electron density theory perspective, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4189

6588 Wei Li, Jiaye Jin, Xiaonan Wu, et al., Infrared photodissociation spectroscopic and theoretical study of H n C4O+ (n = 1, 2) cation clusters in the gas phase, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1879301

6589 Menghui Xiao, Xinghui Jin, Jianhua Zhou, Bingcheng Hu, 1,2,5-Oxadiazole-1,2,3,4-tetrazole-based high-energy materials: molecular design and screening, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01740-y

6590 Zihe Yan, Jianfeng Xue, Min Zhou, et al., Dynamic Monitoring of Phase-Separated Biomolecular Condensates by Photoluminescence Lifetime Imaging, Anal. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.0c05011 (Multiwfn was not properly cited!)

6591 Liang Tan, Jiamei Zhu, Xiaodong He, et al., The mechanism of toluene absorption by phosphonium ionic liquids with multiple sites, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221002270

6592 Meng-Yang Li, Yao-Xiao Zhao, Kun Yuan, et al., Lithium-bromine exchange reaction on C60: First theoretical proposal of stable singlet fullerene carbene without heteroatom, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d0qo01589j/

6593 Márcia M. Marinho, Francisco Wagner Q.Almeida-Neto, Emanuelle M. Marinho, et al., Quantum computational investigations and molecular docking studies on amentoflavone, Heliyon, 7, e06079 (2021) https://www.sciencedirect.com/science/article/pii/S2405844021001845

6594 Moses M. Edim, Obieze C. Enudi, Bassey B. Asuquo, et al., Aromaticity indices, electronic structural properties, and fuzzy atomic space investigations of naphthalene and its aza-derivatives, Heliyon, 7, e06138 (2021) https://www.sciencedirect.com/science/article/pii/S2405844021002437

6595 Yan Song, Hongshan Chen, Yan Zhang, Yuehong Yin, High‐capacity hydrogen storage on Li‐decorated B16N16, Environ. Prog. Sustain. (2021) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/ep.13623

6596 Hongling Zhang, Jianzhe Ma, Mingxing Shi, et al., Adsorption of two β-blocker pollutants on modified montmorillonite with environment-friendly cationic surfactant containing amide group: batch adsorption experiments and Multiwfn wave function analysis, J. Colloid Interf. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0021979721000904

6597 Yao-Dong Song, Qian-Ting Wang, Theoretical study of the mixed π-conjugated bridge effect on the nonlinear optical properties of corannulene derivative, J. Mol. Model., 27, 66 (2021) https://link.springer.com/article/10.1007/s00894-021-04689-1

6598 Xiuting Chen, Zhixin Xiong, Yu Gong, HMNTA Complexes of Tetravalent Metal Ions: On the Roles of Carbonyl Oxygen and Amine Nitrogen in the Stabilization of Gas-Phase M(HMNTA)24+ Complexes, J. Am. Soc. Mass Spectrom. (2021) https://pubs.acs.org/doi/abs/10.1021/jasms.0c00420

6599 S. Krishnan, K. Senthilkumar, The influence of the shape and configuration of sensitizer molecules on the efficiency of DSSCs: a theoretical insight, RSC Adv., 11, 5556 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra10613e

6600 P. C. Sumayya, Godsa Merin Babu, K. Muraleedharan, Quantum chemical investigation of the antiradical property of avenanthramides, oat phenolics, Heliyon, 7, e06125 (2021) https://www.sciencedirect.com/science/article/pii/S2405844021002309

6601 Yong-Peng Shen, Hong-Xue Cai, Fang-Yuan Chen, et al., A relativistic DFT probe for small-molecule activation mediated by low-valence uranium metallocenes, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d0nj06296k/

6602 Zhengyan Zhao, Wei Liu, Yantao Shi, et al., An insight into the reaction mechanism of CO2 photoreduction catalyzed by atomically dispersed Fe atoms supported on graphitic carbon nitride, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp05570k/

6603 Muhammad Ramzan Saeed Ashraf Janjua, Theoretical Framework for Encapsulation of Inorganic B12N12 Nanoclusters with Alkaline Earth Metals for Efficient Hydrogen Adsorption: A Step Forward toward Hydrogen Storage Materials, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03730

6604 Mingxue Li, Qiong Mei, Bo Wei, et al., Mechanism and kinetics of ClOradical dot-mediated degradation of aromatic compounds in aqueous solution: DFT and QSAR studies, Chem. Eng. J., 412, 128728 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721003260

6605 Meng Li, Xin He, Jie Chen, et al., Density Functional Theory and Information-Theoretic Approach Study on the Origin of Homochirality in Helical Structures, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c10310

6606 ЗБІРНИК МАТЕРІАЛІВ VІІІ ВСЕУКРАЇНСЬКОЇ НАУКОВО-ПРАКТИЧНОЇ КОНФЕРЕНЦІЇ МОЛОДИХ ВЧЕНИХ «НАУКОВА МОЛОДЬ-2020» (2021) https://lib.iitta.gov.ua/722327/1/%D0%97%D0%91%D0%86%D0%A0%D0%9D%D0%98%D0%9A%20%D0%9D%D0%90%D0%A3%D0%9A%D0%9E%D0%92%D0%90%20%D0%9C%D0%9E%D0%9B%D0%9E%D0%94%D0%AC%202020_1.pdf#page=59

6607 Gabriel B. Baptistella, Graciele C.M. Manica, Susan W.de Souza, et al., An oxalate-bridged oxidovanadium(iv) binuclear complex that improves the in vitro cell uptake of a fluorescent glucose analog, Polyhedron (2021) https://www.sciencedirect.com/science/article/abs/pii/S027753872100053X

6608 Siarhei Hrom, Vladimir V. Sizov, Oleg V. Levin, Aatto Laaksonen, Assembly of [Ni(Schiff)] Films on an Inert Surface: A Multiscale Computational Study, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c09085

6609 A. Fazilath Basha, F.Liakath Ali Khan, S.Muthu, M. Rajae, Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21000281

6610 Numan Yuksel, M. Ferdi Fellah, Host–guest complex properties of calix[4]arene derivatives: a DFT study of adsorption and sensing of an anticancer drug, 5-fluorouracil, Monatshefte für Chemie - Chemical Monthly (2021) https://link.springer.com/article/10.1007/s00706-021-02736-4

6611 Yehong Gong, Chendi Zhan, Yu Zou, et al., Serotonin and Melatonin Show Different Modes of Action on Aβ42 Protofibril Destabilization, ACS Chem. Neurosci. (2021) https://pubs.acs.org/doi/abs/10.1021/acschemneuro.1c00038

6612 Shyam K. Pahari, Tugba Ceren Gokoglan, Benjoe Rey B. Visayas, et al., Designing high energy density flow batteries by tuning active-material thermodynamics, RSC Adv., 11, 5432 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra10913d

6613 Li-Han Zhu, Hai-Yan Yuan, Jing-Ping Zhang, Enantioselective synthesis of chiral tetrasubstituted allenes: harnessing electrostatic and noncovalent interactions in a bifunctional activation model for N-triflylphosphoramide catalysis, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d0qo01250e/

6614 Sofian Gatfaoui, Noureddine Issaoui, Olfa Noureddine, Self assembly of a novel Cu(II) complex, (C6H9N2)2[CuCl4]: experimental, computational, and molecular docking survey, J. Iran. Chem. Soc. (2021) https://link.springer.com/article/10.1007/s13738-021-02195-y (Multiwfn was not properly cited!)

6615 Ledong Zhu, Xinxi Huo, Jie Zhou, et al., Metabolic Activation Mechanism of 2,2’,3,3’,6,6’-hexachlorobiphenyl (PCB136) by Cytochrome P450 2B6: a QM/MM Approach, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0048969721006471

6616 Jorge Echeverría, Intermolecular Interactions between Thiocyanato Ligands in Metal Complexes, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01479

6617 Olga M. Zarechnayaa, Aleksei A. Anisimovbc, Eugenii Yu Belova, et al., Polycentric binding in complexes of trimethylamine-N-oxide with dihalogens, RSC Adv., 11, 6131 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra08165e

6618 Qiangwen Fan, Guorong Wu, Yong Chen, et al., An unexpected Cu(II) complex of oxidized 1,4-dydropyridine derivative: synthesis, characterization and DFT calculations, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021001885

6619 Yiang Fan, Ying Zhou, Liyuan Zhang, et al., Highly Efficient Catalysts of Phytic Acid-Derivative Cobalt Phosphide Encapsulated in N, P-Codoped Carbon for Activation of Peroxymonosulfate in Norfloxacin Degradation, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621000691

6620 Ju Xie, Huizhong Shi, Chao Shen, et al., Heteroatom-bridged pillar[4]quinone: evolutionary active cathode material for lithium-ion battery using density functional theory, J. Chem. Sci., 133, 2 (2021) https://link.springer.com/article/10.1007/s12039-020-01863-5

6621 Yan-Zhi Liu, Kun Yuan, Steve Scheiner, Azabuckybowl-based molecular pincers of fullerenes: A noncovalent intermolecular D-A-D system, Diamond Relat. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S092596352100056X

6622 Zhixin Chen, Lijue Chen, Guopeng Li, et al., Control of quantum interference in single-molecule junctions via Jahn-Teller distortion, Cell. Rep. Phys. Sci., 2, 100329 (2021) https://www.sciencedirect.com/science/article/pii/S2666386421000096

6623 Christian A.Celaya, Luis Felipe Hernández-Ayala, Fernando Buendía Zamudio, et al., Adsorption of melphalan anticancer drug on C24, B12N12, B12C6N6, B6C12N12 and B6C6N12 nanocages: A comparative DFT study, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221002543

6624 Zikai Liu, Qinqin Xu, Chen Yan, et al., Hyperbranched aromatic polyamide modified magnetic nanoparticles for the extraction of benzoylurea insecticides, J. Sep. Sci. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jssc.202001153

6625 Xiaofei Miao, Xiangxin Zhang, Sujing Chen, et al., Dual-Redox Enhanced Supercapacitors with Sodium Anthraquinone-2-Sulfonate and Potassium Bromide, Electrochim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0013468621001791

6626 Mahmood Reza Dehghan, Sara Ahmadi, Zahrabatoul Mosapour Kotena, Mehrdad Niakousari, A computational study of N2 adsorption on aromatic metal Mg16M;(M=Be, Mg, and Ca) nanoclusters, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321000310

6627 Rahana Ameen, Fasila P.M, Anakuthil Anoop, Biju A.R, Detonation properties and impact sensitivities of trinitromethane derivatives of three-membered heterocyclic ring compounds, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321000322

6628 Ming Wang, Chong-Yang Zhao, Hai-Yan Zhou, et al., The sequential activation of H2 and N2 mediated by the gas-phase Sc3N+ clusters: Formation of amido unit, J. Chem. Phys. 154, 054307 (2021) https://aip.scitation.org/doi/full/10.1063/5.0029180

6629 Rosa A. S. Couto, Constantino Coelho, Bassim Mounssef, Jr., et al., 3,4-Methylenedioxypyrovalerone (MDPV) Sensing Based on Electropolymerized Molecularly Imprinted Polymers on Silver Nanoparticles and Carboxylated Multi-Walled Carbon Nanotubes, Nanometer. (2021) https://www.mdpi.com/2079-4991/11/2/353

6630 Jinghui Shen, Shiyu Feng, Yao Ling, et al., Responsive Zwitterionic Polymers with Humidity and Voltage Dual-Switching for Multilevel Date Encryption and Anticounterfeiting, Chem. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.1c00014

6631 Roger Kloditz, Thomas Radoske, Moritz Schmidt, et al., Comprehensive Bonding Analysis of Tetravalent f-Element Complexes of the Type [M(salen)2], Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03424

6632 Mohsen Doust Mohammadi, Hewa Y. Abdullah, The adsorption of bromochlorodifluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study, Struct. Chem., 32, 481 (2021) https://link.springer.com/article/10.1007%2Fs11224-020-01646-1

6633 Weilu Ding, Xing-Liang Peng, Zhu-Zhu Sun, et al., Ionic liquid decoration for hole transport improvement of PEDOT, Mater. Adv. (2021) https://pubs.rsc.org/en/Content/ArticleLanding/2021/MA/D1MA00040C#

6634 Shiqing Huang, Yedong Wang, Chubin Hu, Xiaoyu Yan, Computational Study of 1,2,3-Triazol-5-ylidenes with p-Block Element Substituents, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj00050k/

6635 Nana Ma, Chenhao Tu, Qingli Xu, et al., Computational study on the mechanism of hydroboration of CO2 catalysed by POCOP pincer nickel thiolate complexes: concerted catalysis and hydride transfer by a shuttle, Dalton Trans. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/dt/d0dt04345a/

6636 Hongling Zhang, Mingxing Shi, Mingzhu Xia, et al., The Adsorption Mechanism of Montmorillonite for Different Tetracycline Species at Different pH Conditions: the Novel Visual Analysis of Intermolecular Interactions, Water, Air, Soil Pollut., 232, 65 (2021) https://link.springer.com/article/10.1007/s11270-021-05012-7

6637 Subramanian Ramanathan, M. Sasikumar, S. Prince Makarios Paul, et al., Low cost electrochemical composite material of paper cup waste carbon (P-carbon) and Fluorescein for supercapacitor application, Mater. Today Proceed. (2021) https://www.sciencedirect.com/science/article/pii/S2214785320402780

6638 Aziz Khan, Xun Tang, Cheng Zhong, et al., Intramolecular‐Locked High Efficiency Ultrapure Violet‐Blue (CIE‐y <0.046) Thermally Activated Delayed Fluorescence Emitters Exhibiting Amplified Spontaneous Emission, Adv. Funct. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202009488

6639 Muhammad Yasir Mehboob, Riaz Hussain, Zobia Irshad, Muhammad Adnan, Enhancement in the Photovoltaic Properties of Hole Transport Materials by End‐Capped Donor Modifications for Solar Cell Applications, Bull. Korean Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/bkcs.12238

6640 Zhi-You Hao, Gang Ni, Dong Liang, et al., A New Brominated Norsesquiterpene Glycoside From the Rhizomes of Acorus tatarinowii Schott, Nat. Prod. Commun. (2021) https://journals.sagepub.com/doi/full/10.1177/1934578X21992266

6641 D. Ravichandran, R. Akilan, S. Vinnarasi, et al., Tuning the reactivity of tri-s-triazine, trinitro-tri-s-triazine and ternary tri-s-triazine graphitic C3N4 quantum dots through H-functionalized and B-doped complexes: A Density Functional study, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521003702

6642 Navid Salehia, Ladan Edjlali, Esmail Vessally, et al., The investigation of cavity-trapped electrons in the Nan@Tetracyanoethylene (n=1-4) systems, Chem. Rev. Lett., 3, 207 (2020) http://www.chemrevlett.com/article_107317_faa6bbf4f13b7bfac981a3880835882b.pdf

6643 Qian Zhu, Chao Wang, Jie Yin, et al., Efficient and remarkable SO2 capture: A discovery of imidazole-based ternary deep eutectic solvents, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221003202

6644 Lu Lin, Chenshu Dai, Jun Zhu, Probing the origin of the stereoselectivity and enantioselectivity of cobalt-catalyzed [2 + 2] cyclization of ethylene and enynes, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d0qo01412e/

6645 Khanittha Kerdpol, Rathawat Daengngern, Chanchai Sattayanon, et al., Effect of Water Microsolvation on the Excited-State Proton Transfer of 3-Hydroxyflavone Enclosed in γ-Cyclodextrin, 26, 843 (2021) https://www.mdpi.com/1420-3049/26/4/843

6646 Andreas Seymen, Annika Münch, Samantha A. Orr, et al., When Electrons Step in: Polarizing Effects Explored with Triisobutylaluminum, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03471

6647 Xiaoqing Liu, Yuxuan Shang, Zhong‐Ren Chen, Vinyl Groups Containing Tetraphenylethylene Derivatives as Fluorescent Probes Specific for Palladium and the Quenching Mechanism, Chin. J. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202000746

6648 Yimin Xu, Guixiang Wang, Yan Liu, et al., Theoretical investigations on the density, detonation performance and stability of fluorinated hexanitroadamantanes, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01729-7

6649 Wenyan Shi, Yuting Chu, Mingzhu Xia, et al., The adsorption performance and micro-mechanism of MoS2/montmorillonite composite to atenolol and acebutolol: Adsorption experiments and a novel visual study of interaction, Ecotoxicol. Environ. Safety, 213, 111993 (2021) https://www.sciencedirect.com/science/article/pii/S0147651321001044

6650 Satter Rohman, Rahul Kar, Sandwich complexes of Ruthenium, and Osmium with group 13 analogues of N-Heterocyclic carbene ligands: Efficient future complexes to reduce carbon monoxide poisoning, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21000384

6651 Jia-Hao Li, Xian-Yong Wei, Hai-Feng Zhao, et al., Effective Separation of Condensed Arenes from High-Temperature Coal Tar and Insight into Related Intermolecular Interactions, Energy Fuels (2021) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.0c02776

6652 Qiuju Wang, Zhao Zhang, Guoren Xu, Guibai Li, Pyrolysis of penicillin fermentation residue and sludge to produce biochar: antibiotic resistance genes destruction and biochar application in the adsorption of penicillin in water, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421003484

6653 Xiaochun Wang, Tiechun Li, Cuiping Ma, A novel ICT-based chemosensor for F- and its application in real samples and bioimaging, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421003472

6654 Shengzheng Guo, Zongqiu Li, Shichao Du, et al., Thermodynamic analysis and molecular dynamic simulation of solid-liquid phase equilibrium of imazapyr in twelve pure organic solvents, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221003561 (Multiwfn was not properly cited!)

6655 Ping Duan, Kai Qu, Jin-Yun Wang, et al., Effective suppression of conductance in multichannel molecular wires, Cell Rep. Phys. Sci., 2, 100342 (2021) https://www.sciencedirect.com/science/article/pii/S2666386421000278

6656 Renáta Chromá, Mária Vilková, Ivan Shepa, et al., Investigation of tetrabutylammonium bromide-glycerol-based deep eutectic solvents and their mixtures with water by spectroscopic techniques, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221003421

6657 Renyer A. Costa, Jonathas N. da Silva, Viviane G. Oliveira, et al., New insights into structural, electronic, reactivity, spectroscopic and pharmacological properties of Bergenin: Experimental, DFT calculations, MD and docking simulations, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221003500

6658 Lu Cao, Hongguang Liu, Wenjun Xie, et al., Real-time Monitoring of Aristolochic Acid I Reduction Process Using Surface-enhanced Raman Spectroscopy with DFT Simulation, Biosens. Bioelect. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0956566321000981

6659 Hasnain Sajid, Sidra Khan, Khurshid Ayub, Tariq Mahmood, Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake;aDFT study, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-209734/v1_stamped.pdf

6660 Jun Zhu, Yi Han, Yong Ni, et al., Facile Synthesis of Nitrogen-Doped [(6.)m8]nCyclacene Carbon Nanobelts by a One-Pot Self-Condensation Reaction, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c00409

6661 Jianbo Fu, Baoguo Wang, Yafang Chen, et al., Computational analysis the relationships of energy and mechanical properties with sensitivity for FOX-7 based PBXs via MD simulation, R. Soc. Open Sci. 8, 200345 (2021) https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.200345

6662 Chen Zhang, Suhong Tian, Fanzhi Qin, et al., Catalyst-free activation of permanganate under visible light irradiation for sulfamethazine degradation: Experiments and theoretical calculation, Water Res. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0043135421001135

6663 G. Krishnamoorthy Ila, The Suppression of Intramolecular Charge Transfer by Tautomerism in 2-(4′-Amino-2′-hydroxyphenyl)-1H-imidazo-[4,5-c]pyridine: Intramolecular Proton Transfer versus Intermolecular Proton Transfer, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021000721

6664 T. Sasitha, Winfred Jebaraj John, Design, docking, and DFT investigations of 2,6-bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one, Heliyon, 7, e06127 (2021) https://www.sciencedirect.com/science/article/pii/S2405844021002322

6665 Zhicheng Ye, Haiping Su, Cheng Lian, et al., Molecular understanding of the LCST phase behaviour of P(MEO2MA-b-OEGMA) block copolymers, Mol. Simulat. (2021) https://www.tandfonline.com/doi/abs/10.1080/08927022.2020.1869735

6666 Yuxuan Feng, Jizhong Ren, Hui Li, et al., Effect of Thermal Annealing on Gas Separation Performance and Aggregation Structures of Block Polyimide Membranes, Polymer (2021) https://www.sciencedirect.com/science/article/abs/pii/S0032386121001610

6667 Jean Custodio, Giulio Demetrius Creazo d'Oliveira, Fernando Gotardo, et al., Second-order nonlinear optical properties of two chalcone derivatives: insights from sum-over-states, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp06469f

6668 Deng Zhao, Hui Liu, PengCheng Lu, et al., DFT study of the catalytic effect of Fe on the gasification of char-CO2, Fuel, 292, 120203 (2021) https://www.sciencedirect.com/science/article/abs/pii/S001623612100079X

6669 Fufei Sun, Min Xie, Yu Zhang, et al., Spectroscopic evidence of the C-N covalent bond formed between two interstellar molecules (ISM):acrylonitrile and ammonia, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp06274j (Multiwfn was not properly cited!)

6670 Tai-Bao Wei, Hong-Qiang Dong, Qi Lin, et al., A Novel Photochemical Sensor Based on Quinoline Functionalized Phenazine Derivatives for Multiple Substrates Detection, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d0nj06175a

6671 Hao Ma, Songlin Liu, Lin Zhu, et al., Vibrational Spectroscopy and DFT Analysis of 4-Cyanophenylhydrazine: A Potential SERS Probe, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521001505

6672 Yanming Miao, Shuying Liu, Lijuan Ma, et al., Ultralong and Color-Tunable Room-Temperature Phosphorescence Based on Commercial Melamine for Anticounterfeiting and Information Recognition, Anal. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.0c05212

6673 Y. Sheena Mary, Y. Shyma Mary, Ali Shokuhi Rad, Theoretical investigation on the reactive and interaction properties of sorafenib – DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221003779

6674 Guochun Lv, Heng Zhang, Xiaomin Sun, Insight into the formation of organosulfur compounds from the reaction of methyl vinyl ketone with sulfite radical in atmospheric aqueous phase, Sci. Total. Environ. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0048969721008846

6675 Marija Baranac-Stojanović, Milovan Stojanović, Jovana Aleksić, Triplet State (Anti)aromaticity of Some Monoheterocyclic Analogues of Benzene, Naphthalene and Anthracene, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj00207d

6676 Xi Yu, Liangshu Zhong, Shenggang Li, Catalytic cycle of the partial oxidation of methane to methanol over Cu-ZSM-5 revealed by DFT calculations, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp06696f

6677 Carolina Gambetta, Agustina Reynoso, José Natera, Riboflavin sensitized photodegradation of Furaneol in a β-cyclodextrin complex, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021000617

6678 Ivana N. Stojiljkovic, Milica P. Rančić, Aleksandar D. Marinković, et al., Assessing the potential of para-donor and para-acceptor substituted 5-benzylidenebarbituric acid derivatives as push-pull electronic systems: Experimental and Quantum Chemical Study, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521001529

6679 Menna El Gaafary, Tatiana Syrovets, Hany M. Mohamed, Synthesis, Cytotoxic Activity, Crystal Structure, DFT Studies and Molecular Docking of 3-Amino-1-(2,5-dichlorophenyl)-8- methoxy-1H-benzo[f]chromene-2-carbonitrile, Crystals, 11, 184 (2021) https://www.mdpi.com/2073-4352/11/2/184

6680 Shuangshuang Xu, Haiyang Huang, Chengxiong Yuan, et al., Synthesis and Photophysical Properties of Donor-substituted Phenyl-phosphachromones as Potential TADF Material, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/qo/d1qo00121c

6681 Duomei Xue, Di Wu, Zeren Chen, et al., On Close Parallels between the Zintl-Based Superatom Ge9Be and Chalcogen Elements, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03531

6682 Ruipeng Niu, Shuang Chen, Wenfa Zhou, et al., Modulation of trithiophene-based chalcone positional isomers by twist angle variation: Ultrafast nonlinear optical properties and excited-state dynamics, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021000836

6683 Chen Fan, Huijun Wang, Yang Liu, Xueli Cao, New deep eutectic solvent based superparamagnetic nanofluid for determination of perfluoroalkyl substances in edible oils, Talanta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0039914021001351

6684 Xuefu Hu, Zhiye Wang, Yuming Su, et al., Metal–Organic Layers with an Enhanced Two-Photon Absorption Cross-Section and Up-Converted Emission, Chem. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.0c03457

6685 Fan Zhang, Tiantian Li, Wanting Chen, et al., Electron-Donating C-NH2 Link Backbone for Highly Alkaline and Mechanical Stable Anion Exchange Membranes, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c00324

6686 Jiaying Sun, Tao Liu, Ni/Cu-catalyzed silylation of allylic alcohol: Theoretical studies on the mechanisms, regioselectivity, and role of ligand, Mol. Catal., 504, 111456 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121000730

6687 Di Zhang, Tom Bond, Mingli Li, et al., Ozonation Treatment Increases Chlorophenylacetonitrile Formation in Downstream Chlorination or Chloramination, Environ. Sci. Technol. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.est.0c07853

6688 Zhuolin Ye, Sijun Xie, Ziyi Cao, et al., High-Rate Aqueous Zinc-Organic Battery Achieved by Lowering HOMO/LUMO of Organic Cathode, Energy Storage Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2405829721000738

6689 Jie Zhang, Suoping Peng, Shaohui Zheng, Effects of edge substitution of subazaphenalenephthalocyanine with electron withdrawing and/or donating groups on electronic and optical properties: A DFT/TDDFT study, Mater. Chem. Phys., 263, 124420 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0254058421002030

6690 Qian Liu, Shihan Zhao, Yanhua Zhai, et al., Optical-electronic performance and mechanism investigation of dihydroindolocarbazole-based organic dyes for DSSCs, Results Phys. (2021) https://www.sciencedirect.com/science/article/pii/S2211379721001133

6691 Qiong Mei, Fenghuan Wei, Dandan Han, et al., Degradation mechanisms, kinetics and eco-toxicity assessment of 2,4-Dinitrophenol by oxygen-containing free radicals in aqueous solution, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1886365

6692 Hossein Sabet-Sarvestani, Hossein, Eshghi, Mohammad Izadyar, Substituent effects and Mechanism Studies in CO2 Transformation to Benzoxazinone Derivatives as Worthwhile N-containing Heterocycles: insight from DFT simulation, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-214656/v1_stamped.pdf

6693 K. Jeyasubramanian, B. Thangagiri, A. Sakthivel, et al., A complete review on biochar: Production, property, multifaceted applications, interaction mechanism and computational approach, Fuel, 292, 120243 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121001198 (Multiwfn was not properly cited!)

6694 Xiong Peng, Li Chen, Shujun Liu, et al., Insights into the Interfacial Interaction Mechanisms of p-arsanilic acid Adsorption on Ionic Liquid Modified Porous Cellulose, J. Environ. Chem. Eng. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2213343721002025

6695 Lei Zhao, Fei Pan, Arshad Mehmood, et al., Improved color stability of anthocyanins in the presence of ascorbic acid with the combination of rosmarinic acid and xanthan gum, Food Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S030881462100323X

6696 Anastasiya A. Eliseeva, Daniil M. Ivanov, Anton V. Rozhkov, et al., Bifurcated Halogen Bonding Involving Two Rhodium(I) Centers as an Integrated σ-Hole Acceptor, JACS Au (2021) https://pubs.acs.org/doi/full/10.1021/jacsau.1c00012

6697 Liting Cui, Haining Wang, Sian Chen, et al., The Interaction Energy between Solvent Molecules and Graphene as an Effective Descriptor for Graphene Dispersion in Solvents, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c10132

6698 Qilin Xing, Xiang Wang, Xiaojing Yan, et al., Multifunctional butterfly-shaped cyanine dyes: Aggregation-induced emission, high-contrast mechanochromic luminescence, mitochondrial-specific staining and tumor imaging, Dyes Pigments, 188, 109232 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821001005 (Multiwfn was not properly cited!)

6699 Pravin J. Wanjari, Tejender Singh, Firdoos Ahmad Sofi, Prasad V. Bharatam, Quantum chemical study in exploring the role of donor→acceptor interactions in 1,3-bis carbene-stabilized guanidinium cations, J. Mol. Model., 27, 87 (2021) https://link.springer.com/article/10.1007/s00894-021-04707-2

6700 Peng Wu, Haoyue Zheng, Peisheng Cao, et al., Ultralong Room‐Temperature Phosphorescence from Boric Acid, Angew. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202101923

6701 Cheng-Ye Zhu, Chang Liu, Jing Yang, et al., Polyamide nanofilms with linearly-tunable thickness for high performance nanofiltration, J. Membrane Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0376738821000958 (Multiwfn was not properly cited!)

6702 Zhongxun Tian, Weijun Liu, Qi Yu, Wei Ji, Pyrolysis and carbonization of polyvinyl chloride under electric field: A computational study, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0009261421001330

6703 Tao Zhang, Xiaobin Bing, Dan Wang, et al., Extraction and Multi-scale Mechanism Explorations for Separating Indole from Coal Tar via Tetramethylguanidine-based Ionic Liquids, J. Environ. Chem. Eng. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2213343721002323

6704 Igor K Petrushenko, Holger Bettinger, Hydrogen adsorption on inorganic benzenes decorated with alkali metal cations: theoretical study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00025j/

6705 Zhimo Wang, Bingbing Suo, Shiwei Yin, Wenli Zou, Quantum Chemical Simulation of the Qy Absorption Spectrum of Zn Chlorin Aggregates for Artificial Photosynthesis, Molecules, 26, 1086 (2021) https://www.mdpi.com/1420-3049/26/4/1086

6706 Ban Chen, Xican Li, Xiaojian Ouyang, et al., Comparison of Ferroptosis-Inhibitory Mechanisms between Ferrostatin-1 and Dietary Stilbenes (Piceatannol and Astringin), Molecules, 26, 1092 (2021) https://www.mdpi.com/1420-3049/26/4/1092/htm

6707 Van Tan Tran, Quoc Tri Tran, A density matrix renormalization group investigation on the electronic states of MnGen−/0/+ (n = 1–3) clusters, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26619

6708 Mert Atilhan, Alberto Cincotti, Santiago Aparicio, Nanoscopic characterization of type II porous liquid and its use for CO2 absorption from molecular simulation, J. Mol. Liq., 330, 115660 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221003858

6709 Can Leng, Kenli Li, Zean Tian, et al., Theoretical Study of Cellulose IINanocrystals with Different Exposed Facets, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-228153/v1_stamped.pdf

6710 Yuqing Cheng, Jiafu Shi, Yizhou Wu, et al., Intensifying Electron Utilization by Surface-Anchored Rh Complex for Enhanced Nicotinamide Cofactor Regeneration and Photoenzymatic CO2 Reduction, Research, 8175709 (2021) https://downloads.spj.sciencemag.org/research/2021/8175709.pdf (Multiwfn was not properly cited!)

6711 Kalishankar Bhattacharyya, Corentin Poidevin, Alexander A. Auer, Structure and Reactivity of IrOx Nanoparticles for the Oxygen Evolution Reaction in Electrocatalysis: An Electronic Structure Theory Study, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/full/10.1021/acs.jpcc.0c10092

6712 Megha Megha, Arup Banerjee, Tapan K. Ghanty, Role of metcar on the adsorption and activation of carbon dioxide: A DFT Study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp05756h/

6713 Xinyi Chen, Using Conceptual Density Functional Theory to Investigate the Substituent Effecton π–π System, Master dissertation of National University of Kaohsiung (2021) https://140.127.234.49/bitstream/310360000Q/19103/2/Full-Text%2520(1).pdf

6714 Xuening Zhou, Lihua Kang, Wanzhong Ren, C3N Non-metallic Catalyst for Propane Dehydrogenation: A Density Functional Theory Study, Catal. Lett. (2021) https://link.springer.com/article/10.1007/s10562-021-03564-1

6715 Dezhi Yang, Junzi Cao, Tianyu Heng, et al., Theoretical Calculation and Structural Analysis of the Cocrystals of Three Flavonols with Praziquantel, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01706

6716 Qi Yu, Jingyi Feng, Jie Li, et al., Mechanisms of aromatic molecule - oxygen-containing functional group interactions on carbonaceous material surfaces, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521004902 (Multiwfn was not properly cited!)

6717 Na Hou, Fang-Yue Du, Ran Feng, Hai-Shun Wu, Theoretical exploration of third-order nonlinear optical properties of black phosphorus quantum dots doped with alkali and alkaline-earth metal atoms, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221004451

6718 Jiarong Liu, Ling Liu, Hui Rong, Xiuhui Zhang, The potential mechanism of atmospheric new particle formation involving amino acids with multiple functional groups, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp06472f/

6719 Yuting Qiu, Haiyan Yuan, Xiaoying Zhang, Jingping Zhang, Insights into the Chiral Phosphoric Acid-Catalyzed Dynamic Kinetic Asymmetric Hydroamination of Racemic Allenes: An Allyl Carbocation/Phosphate Pair Mechanism, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c02956

6720 Maryam Otadi, Ziba PanahiShayegh, Majid Monajjemi, Synthesis and Characterization of Mn doped ZnO Nanoparticles and Degradation of Pyridine in a Batch Reactor Using: Taguchi Experimental Designing & Molecular Mechanic Simulation, Biointerf. Res. Appl. Chem., 11, 12471 (2021) https://biointerfaceresearch.com/wp-content/uploads/2021/01/20695837115.1247112482.pdf

6721 Pan Wang, Gen Luo, Jimin Yang, et al., Theoretical Studies of Rare-Earth-Catalyzed [3 + 2] Annulation of Aromatic Aldimine with Styrene: Mechanism and Origin of Diastereoselectivity, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c03060

6722 Chenyang Zhang, Xuze Han, Gregory V. Korshin, et al., Interpretation of the differential UV-visible absorbance spectra of metal-NOM complexes based on the quantum chemical simulations for the model compound esculetin, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521005129

6723 Zhen Zhang, Yuxin Zhang, Jiayi Li, et al., Accelerated liquefaction of vulcanized natural rubber by thermo-oxidative degradation, Polymer Bull. (2021) https://link.springer.com/article/10.1007/s00289-021-03580-6

6724 Mahbobeh Naderi Namivandi, Avat Arman Taherpour, Mohammad Ghadermazi & Morteza Jamshidi, Novel donor–acceptor non-fullerene metal–organic solar cells based on open edge Sc@BN: a DFT and TD-DFT study, J. Iran. Chem. Soc. (2021) https://link.springer.com/article/10.1007/s13738-021-02188-x

6725 Shuo Wang, Zhimin Xu, Yahui Wang, Lifang Tian, DFT investigation of the triphenylphosphine-assisted electrochemical dehydroxylative transformations, Mol. Catal., 504, 111470 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121000870

6726 Penghui Ren, Anmin Liu, Maozhong An, Rational design of π bridge to forecast photoelectric performance of dye, Model. Simulat. Mater. Sci. Eng. (2021) https://iopscience.iop.org/article/10.1088/1361-651X/abe927/meta

6727 Songsong Wang, Changliang Han, Liuqi Ye, et al., Electronic Properties of Triangle Molybdenum Disulfide (MoS2) Clusters with Different Sizes and Edges, Molecules, 26, 1157 (2021) https://www.mdpi.com/1420-3049/26/4/1157/htm

6728 M. Sathish, L. Rajasekaran, D. Shanthi, et al., Spectroscopic (FT-IR, FT-Raman, UV-Vis) Molecular Structure, Electronic, Molecular docking, and thermodynamic investigations of indole-3-carboxylic acid by DFT method, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021003136

6729 S M Elgengehi, Kh E El-Kelany, S El-Taher, A DFT investigation of anion-π interactions between halogen oxyanions (XO3−, X = Cl, Br, I) and aromatic π-systems (benzene and coronene), IOP Conf. Ser.: Mater. Sci. Eng., 1046, 012017 (2021) https://iopscience.iop.org/article/10.1088/1757-899X/1046/1/012017/pdf

6730 Yuchun Li, Xiaoting Wang, Hui Wang, et al., Influence of halogen atom substitution and neutral HCN/anion CN− Lewis base on the triel-bonding interactions, J. Mol. Model., 27, 93 (2021) https://link.springer.com/article/10.1007/s00894-021-04713-4

6731 Clara Iris Aymará Alegre, Bárbara Bulhões Cazula, Helton José Alves, et al., The key role of adsorbate-catalyst interactions into catalytic activity of [CTA+]-Si-MCM-41 from electron density analysis, Mol. Catal., 504, 111472 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121000894

6732 Anish Kumar Das, Subarna Maity, Turbasu Sengupta, et al., One-Dimensional Silver-Thiolate Cluster-Assembly: Effect of Argentophilic Interactions on Excited-State Dynamics, J. Phys. Chem. Lett., 12, 2154 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c03728

6733 Jie Li, Liang He, Furong Qin, et al., Dual-Enhancement on Electrochemical Performance with Thioacetamide as an Electrolyte Additive for Lithium-Sulfur Batteries, Electrochim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0013468621003315

6734 Yanjiao Qi, Hong Zhang, Dongmei Wang, et al., Antibacterial efficacy and molecular docking analysis of Huang-Lian-Jie-Du Decoction against the phytopathogenic bacteria P. carotovorum PC1, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021002726

6735 Cesar Gabriel Vera de la Garza, Luis Daniel Solis Rodriguez, Serguei Fomine, Wilmer E. Vallejo Narváez, In silico modelling: electronic properties ofphosphorene monoflakes and biflakes substituted with Al, Si, and S heteroatoms, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-215500/v1_stamped.pdf

6736 Andrew E. Eisenhart, Thomas L. Beck, Quantum Simulations of Hydrogen Bonding Effects in Glycerol Carbonate Electrolyte Solutions, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/full/10.1021/acs.jpcb.0c10942

6737 Marina M. Seitkalieva, Anna V. Vavina, Alexandra V. Posvyatenko, et al., Biomass-Derived Ionic Liquids Based on a 5-HMF Platform Chemical: Synthesis, Characterization, Biological Activity, and Tunable Interactions at the Molecular Level, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c08790

6738 Ning Liu, Xiahe Chen, Liyuan Jin, et al., A mechanistic study of the manganese porphyrin-catalyzed C–H isocyanation reaction, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d0qo01442g/

6739 Xiang Xu, Yang You, Xingyu Liu, et al., Experimental and Density Functional Theory Investigations on the Antioxidant Mechanism of Carbon Nanotubes, Carbon (2021) https://www.sciencedirect.com/science/article/abs/pii/S0008622321002700

6740 Hao Su, Xuepeng Zhang, Guoqing Zhang, 2D-Map of Intermolecular Interactions in Organic Chemistry Reveals Underrepresented Area of Research, ChemRxiv (2021) https://chemrxiv.org/articles/preprint/2D-Map_of_Intermolecular_Interactions_in_Organic_Chemistry_Reveals_Underrepresented_Area_of_Research/14101487

6741 Wannian Zhang, Zhiqiang Zhang, Shanlin Zhao, et al., Pyromellitic-Based Low Molecular Weight Gelators and Computational Studies of Intermolecular Interactions: A Potential Additive for Lubricant, Langmuir (2021) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.0c03625

6742 Hongling Zhang, Haihua Xu, Mingzhu Xia, et al., The adsorption and mechanism of benzothiazole and 2-hydroxybenzothiazole onto a novel ampholytic surfactant modified montmorillonite: Experimental and theoretical study, Adv. Powder. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0921883121000881

6743 Min Tan, Tao Li, Yulin Zhu, et al., Study on the dissolution of aluminium carbide formed on the graphite cathode in aluminium electrolysis, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S016773222100492X

6744 K. Haruna, S. Muthu, S. Aayisha, A. Peedikakal, A. A. Al-Saadi, Molecular docking, spectroscopic, and quantum chemical studies on aromatic heterocycle tetrakis(4-pyridyl)cyclobutane regioisomers: potential membrane-permeable inhibitors, J. Mol. Model., 27, 94 (2021) https://link.springer.com/article/10.1007/s00894-021-04687-3

6745 Zhongjian Wang, Zhuoyuan Leng, Dianwei Wang, et al., Zn(II) cation-induced solution emission of 4-(4-(1,2,2-triphenylvinyl)phenyl)benzoic acid: Intuitionistic evidence of RIM mechanism, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021002593

6746 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, Result. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2211715621000217

6747 I.K.Petrushenko, K.B.Petrushenko, Evaluating mutual influences of cation-π interactions and H-bonding: Cases of indole and BN-indole, Polyhedron (2021) https://www.sciencedirect.com/science/article/abs/pii/S0277538721001133

6748 Xiaoyan Jin, Rongbao Liao, Ting Zhang, Huiquan Li, Theoretical insights into the dimerization mechanism of aluminum species at two different pH conditions, Inorg. Chim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0020169321000670

6749 Zhe Huang, Yongliang Zhang, Wen-Xiong Zhang, et al., A tris-spiro metalla-aromatic system featuring Craig-Möbius aromaticity, Nat. Commun., 12, 1319 (2021) https://www.nature.com/articles/s41467-021-21648-9

6750 Ilija Cvijetić, Miljan Bigović,Petar Ristivojević, et al., DFT study of the radical scavenging activity of isoxanthohumol, humulones (α-acids) and iso-α-acidsfrom beer, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-231625/v1_stamped.pdf

6751 Anthony J. Varni, Manami Kawakami, Stephanie A. Tristram-Nagle, Design, synthesis, and properties of a six-membered oligofuran macrocycle, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo00084e/

6752 Yue-Hong Yin, Ji-Wen Li, The adsorption of hydrogen on B36Li2+6 and the non-covalent interaction between them, Mol. Phys. (2021) https://www.tandfonline.com/doi/full/10.1080/00268976.2021.1892847

6753 Prasenjit Das, Pratim Kumar Chattaraj, Electride Characteristics of M2(5-E5)2(M= Be, Mg; E= Sb5-), ResearchSquare (2021) https://assets.researchsquare.com/files/rs-232917/v1_stamped.pdf

6754 Tengfei Wang, Danning Zheng, Beibei An, et al., Dual-Ionic Imidazolium Salts to Promote Synthesis of Cyclic Carbonates at Atmospheric Pressure, Green Energy Environ. (2021) https://www.sciencedirect.com/science/article/pii/S2468025721000339

6755 Chuan-Ding Dong, Stefan Schumacher, Microscopic insights into charge formation and energetics in n-doped organic semiconductors, ChemRxiv (2021) https://chemrxiv.org/articles/preprint/Microscopic_Insights_into_Charge_Formation_and_Energetics_in_N-Doped_Organic_Semiconductors/14095891

6756 Liangzhou Chen, Xuyao Qi, Jie Tang, et al., Reaction pathways and cyclic chain model of free radicals during coal spontaneous combustion, Fuel., 293, 120436 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121003124

6757 Teng-Fei He, Ai-Min Ren, Guo-Hui Li, et al., Impact of ΔEST on Delayed Fluorescence Rate, Lifetime, and Intensity Ratio of Tetrahedral Cu(I) Complexes: Theoretical Simulation in Solution and Solid Phases, J. Phys. Chem. Lett., 12, 2232 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c00119

6758 Chunguang Zhai, Xiu Yin, Shifeng Niu, et al., Molecular insertion regulates the donor-acceptor interactions in cocrystals for the design of piezochromic luminescent materials, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-226341/v1_stamped.pdf

6759 Yi Li, Yanyue Li, Shaohua Jin, et al., Molecular design of energetic tetrazine-triazole derivatives, J. Mol. Model., 27, 98 (2021) https://link.springer.com/article/10.1007/s00894-021-04714-3 (Multiwfn was not properly cited!)

6760 Hengli Qian, Guanjie Yu, Qidong Hou, et al., Ingenious control of adsorbed oxygen species to construct dual reaction centers ZnO@FePc photo-Fenton catalyst with high-speed electron transmission channel for PPCPs degradation, Appl. Catal. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337321001909 (Multiwfn was not properly cited!)

6761 Dingqin Hu, Qianguang Yang, Yujie Zheng, et al., 15.3% Efficiency All‐Small‐Molecule Organic Solar Cells Achieved by a Locally Asymmetric F, Cl Disubstitution Strategy, Adv. Sci. (2021) https://onlinelibrary.wiley.com/doi/full/10.1002/advs.202004262

6762 Songsong Liu, 几个荧光探针分子的传感机制及其激发态质子转移研究, Master dissertation of Shandong University (2021) https://cdmd.cnki.com.cn/Article/CDMD-10445-1020030608.htm

6763 Gangqiang Yu, Ruinian Xu, Bin Wu, et al., Molecular thermodynamic and dynamic insights into gas dehydration with imidazolium–based ionic liquids, Chem. Eng. J., 416, 129168 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721007592

6764 W. M. Uvin G. De Alwis, K. L. Dimuthu M. Weerawardene, Thomas L. Ellington, Kevin L. Shuford, Electronic Structure Modification of Rectangular Phosphorene Quantum Dots Via Edge Passivation, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c09722

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

6775 Klaudija Ivanković, Matej Kern, Marko Rožman, Modelling of the adsorption of pharmaceutically active compounds on carbon-based nanomaterials, J. Harzard. Mater., 414, 125554 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421005173

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

6779 You-Jie Yu, Feng-Lian Zhang, Tian-Yu Peng, et al., Sequential C–F bond functionalizations of trifluoroacetamides and acetates via spin-center shifts, Science (2021) https://science.sciencemag.org/content/early/2021/03/03/science.abg0781.abstract

6780 Xiaoqian Li, Dechao Wang, Zhongjie He, et al., Zeolitic imidazolate frameworks-based porous liquids with low viscosity for CO2 and toluene uptakes, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721008287 (Multiwfn was not properly cited!)

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

6815 Teng Wang, Jingjing Liu, Hongwei Sun, et al., Construction of computer-aided drug design experiment course for postgraduates, Lab. Sci. (2021) https://labsci.nankai.edu.cn/CN/article/downloadArticleFile.do?attachType=PDF&id=1418

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 Işık, 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

6848 V. V. Voinova, I. N. Klyukin, A. S. Novikov, et al., Electrochemical Properties of the closo-Decaborate Anion [B10H10]2– and a New Method for Preparation of the [B20H18]2– Anion, Russ. J. Inorg. Chem., 66, 295 (2021) https://link.springer.com/article/10.1134/S0036023621030190

6849 Hui Wang, Hongtong Wang, Xiaoting Zhang, et al., A two-photon fluorescent probe for imaging of mitochondrial cysteine in λ-carrageenan induced arthritis, Sens. Actuat. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S092540052100318X

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

6854 Deepak K. Pandey, Hardik L. Kagdada, Arnulf Materny, Dheeraj K. Singh, Hybrid Structure of Ionic Liquid and TiO2 Nanoclusters for Efficient Hydrogen Evolution Reaction, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c10912

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

6856 Chang Wang, Jianbao Wu, Xinxin Zhao, et al., Lithium Bond-Enhanced Capacity of Dipyridyl Polysulfides for LSBs, ACS Appl. Energy Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaem.0c03236

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

6858 Dan Heng, Haohua Chen, Xiaoqian He, et al., Synergistic Dinuclear Rhodium Induced Rhodium-Walking Enabling Alkene Terminal Arylation: A Theoretical Study, ACS Catal., 11, 3975 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.0c05554

6859 Lakhya J. Mazumder, Amlan J. Kalita, Shahnaz S. Rohman, et al., Unsupported Donor–Acceptor Complexes of Noble Gases with Group 13 Elements, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c00543 (Multiwfn was not properly cited!)

6860 Shi-lin Cao, Wen-yu Zheng, Zhan-peng Chen, et al., Highly Efficient Deamidation of Wheat Gluten by Glucose-Citric Acid-Based Natural Deep Eutectic Solvent: A Potential Effective Reaction Media, J. Agric. Food Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.0c07275 (Multiwfn was not properly cited!)

6861 Sadeghali Bavafa, Alireza Nowroozi, Ali Ebrahimi, The cooperativity and diminutive effects between the cation-π and aerogen bond in some complexes of heterocyclic rings, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1897172

6862 Chang Wang, Jianbao Wu, Xinxin Zhao, et al., Lithium Bond-Enhanced Capacity of Dipyridyl Polysulfides for LSBs, ACS Appl. Energy Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaem.0c03236

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

6866 Rui Wang, Jianqiu Xu, Lulu Fu, et al., Nonradiative Triplet Loss Suppressed in Organic Photovoltaic Blends with Fluoridated Nonfullerene Acceptors, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.0c13352

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 İskender 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

6888 Li Yu, Li Wang, Yunkang Liu, et al., Pyrolyzed carbon derived from red soil as an efficient catalyst for cephalexin removal, Chemosphere, 277, 130339 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521008092

6889 Lijing Gong, Cheng Ma, Jinkai Lv, et al., Electronic structure and first hyperpolarizability of triple helicene compounds, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021004646

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

6902 Pan-Pan Chen, Pengchen Ma, Xue He, et al., Computational Exploration of Ambiphilic Reactivity of Azides and Sustmann’s Paradigmatic Parabola, J. Org. Chem. (2021) https://pubs.acs.org/doi/full/10.1021/acs.joc.1c00239

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

6914 Bassim Mounssef Jr., Sara Figueirêdo de Alcântara Morais, Ana Paula de Lima Batista, DFT study of H2 adsorption at Cu-SSZ-13 zeolite: a cluster approach, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00422k/

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, Jarosław J. Panek, Bartłomiej 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 Jiří Doležal, Sofia Canola, Pablo Merino, Martin Švec, 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 Różycka-Sokołowska, 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 Kleinekathöfer, Time-Dependent Atomistic Simulations of the CP29 Light-Harvesting Complex, Arxiv (2021) https://arxiv.org/pdf/2104.05034.pdf

7023 Louise M. Cañada, Johanna Kölling, 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
(μ2-OCH(CF3)2)3(μ3-OCH(CF3)2)2YbIII(OCH(CF3)2)2(THF)(Et2O)} Complex, Russ. J. Coord. Chem. (2021) https://link.springer.com/article/10.1134/S1070328421020056

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 Pawłowski, 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

7107 Chao Yang, Yiang Fan, Pu Li, et al., Freestanding 3-dimensional macro-porous SnO2 electrodes for efficient electrochemical degradation of antibiotics in wastewater, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S138589472101617X

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

7109 Jianxin Guan, Chengzhen Shen, Jie Peng, Junrong Zheng, What Leads to Aggregation-Induced Emission? J. Phys. Chem. Lett., 12, 4218 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c03861 (Multiwfn was not properly cited!)

7110 Tuanan C. Lourenço, Luis Gustavo Dias, Juarez L. F. Da Silva, Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries, ACS Appl. Energy Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaem.1c00059

7111 Iqra Munir, Mehvish Perveen, Sidra Nazir, et al., Therapeutic Potential of Graphyne as A New Drug-Delivery System for Daunorubicin to Treat Cancer: A DFT Study, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221010515

7112 Kerry Wrighton-Araneda, Diego Cortés-Arriagada, Removal of water-soluble arsenicals with phosphorene oxide nanoadsorbents: A first-principles study, ChemRxiv (2021) https://chemrxiv.org/articles/preprint/Removal_of_Water-Soluble_Inorganic_Arsenicals_with_Phosphorene_Oxide_Nanoadsorbents_A_First-Principles_Study/14447982

7113 Lin Xiong, Li-Ming Wu, Ling Chen, A General Principle: π-Conjugated Confinement Maximizes Band Gap of DUV NLO Materials, Arxiv (2021) https://arxiv.org/ftp/arxiv/papers/2104/2104.11859.pdf

7114 Ji Zheng, Jia-Nan Wang, Ting Wang, et al., Phosphorescent Metal Rotaxane-like Bimetallic Ag/Au Clusters, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c00621

7115 Guangshuai Gong, Haozhong Wu, Tian Zhang, et al., Aggregation-Enhanced Emission in Tetraphenylpyrazine-Based Luminogens: Theoretical Modulation and Experimental Validation, Mater. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qm/d1qm00313e/

7116 Zenteno Gora Hans Floro, Estudio DFT de algunas propiedades estructurales y espectrales de la o-metoxibenzaldehído tiosemicarbazona, Bachelor thesis of UNIVERSIDAD NACIONAL FEDERICO VILLARREAL (2021) https://www.researchgate.net/profile/Hans-Zenteno-Gora/publication/351009295_Estudio_DFT_de_algunas_propiedades_estructurales_y_espectrales_de_la_o-metoxibenzaldehido_tiosemicarbazona_DFT_study_of_some_structural_and_spectral_properties_of_o-methoxybenzaldehyde_thiosemicarbazo/links/607f16d2881fa114b4168313/Estudio-DFT-de-algunas-propiedades-estructurales-y-espectrales-de-la-o-metoxibenzaldehido-tiosemicarbazona-DFT-study-of-some-structural-and-spectral-properties-of-o-methoxybenzaldehyde-thiosemicarbazo.pdf

7117 KOUIZI Rachida, Etude théorique des réactions de cycloaddition [3+2] d’intérêt biologique, Master thesis of MINISTERE DE L’ENSEIGNEMENT SUPERIEUR ET DE LA RECHERCHE SCIENTIFIQUE (2021) http://dspace.univ-tlemcen.dz/bitstream/112/16394/1/KOUIZI-Rachida.pdf (Multiwfn was not properly cited!)

7118 Haoran Sun, Jiajia Wang, Bo Zhen, et al., Polycyclic polyprenylated acylphloroglucinol derivatives from Hypericum pseudohenryi, Phytochem., 187, 112761 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0031942221001102

7119 Danning Li, Yongli Wang, Shuyi Zong, et al., Unveiling the self-association and desolvation incrystal nucleation, IUCrJ (2021) https://journals.iucr.org/m/issues/2021/03/00/lq5039/lq5039.pdf

7120 Zhengyang Gao, Shengyi Chen, Yang Bai, et al., A new perspective for evaluating photoelectric performance of organic-inorganic hybrid perovskites based on DFT calculations of excited states, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp01000j/

7121 Zhenyu Liao, Guanlin Song, Zhenlei Yang, Haisheng Ren, Adsorption and desorption behaviors of hydroxyurea drug on delivery systems of B12N12 fullerene and its Al-, Si- and P-dopings from theoretical perspective, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1921296

7122 Zhimin Wu, Feiyan Li, Yong Zhou, et al., Structure-property relationship for triarylboron-based thermally activated delayed fluorescence molecules: A theoretical perspective, Mater. Sci. Eng. B, 270, 115203 (2021) https://www.sciencedirect.com/science/article/abs/pii/S092151072100163X

7123 Yun Li, Binyi Qin, Jincun Zheng, et al., Intermolecular weak interaction of imidacloprid investigated by terahertz spectroscopy and theoretical calculation, Optik, 241, 167063 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0030402621007415

7124 Yangliu Wu, Xunlei Ding, Wei Li, Joseph Israel Gurti, Oxygen Molecule Activation on Single-Atom Catalysts with Cu, Ag, and Au: A Cluster Model Study, J. Mater. Sci. Chem. Eng., 9, 46 (2021) https://www.scirp.org/journal/paperinformation.aspx?paperid=108825

7125 Adilson Luís Pereira Silva, Augusto César Azevedo Silva, Caleb Nathan Navis, et al., Theoretical study of putrescine and X12Y12 (X=Al, B and Y=N, P) nanocage interactions, J. Nanopart. Res., 23, 108 (2021) https://link.springer.com/article/10.1007/s11051-021-05211-7

7126 Sadegh Kaviani, Siyamak Shahab, Masoome Sheikhi, et al., A DFT study of Se-decorated B12N12 nanocluster as a possible drug delivery system for ciclopirox, Comput. Theor. Chem., 1201, 113246 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21001055

7127 Yao Xiao, Wei Chen, Xianfeng Yi, et al., Confinement-Driven “Flexible” Acidity Properties of Porous Zeolite Catalysts with Varied Probe-Assisted Solid-State NMR Spectroscopy, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c01209

7128 Jiamin Pan, Jie Ma, Lian Liu, A novel carbazole-based highly sensitive and selective turn-on fluorescent probe for mercury (II) ions in aqueous THF, J. Photochem. Photobiol. A, 416, 113322 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021001945

7129 Ashfaq Ur Rehman, Guodong Zheng, Bozitao Zhong, et al., Mechanism of Zinc Ejection by Disulfiram in Nonstructural Protein 5A, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp06360f/

7130 Dwaipayan Dutta Gupta, Imon Mandal, Chandrani Nayak, et al., Identification of a copper ion recognition peptide sequence in the subunit II of cytochrome c oxidase: a combined theoretical and experimental study, JBIC J. Biol. Inorg. Chem. (2021) https://link.springer.com/article/10.1007/s00775-021-01867-7

7131 Jingkai Liu, Lijun Cao, Jinyue Dai, et al., A deep insight into polybenzoxazole formation in the heterocycle-containing polybenzoxazine: An enlightening thought for smarter precursor design, Polymer (2021) https://www.sciencedirect.com/science/article/abs/pii/S0032386121004122

7132 Colton Dean Carlson, Exploring the Conformational Landscape of Amino Acids in Solid Parahydrogen Matrices through Ab Initio Calculations, Master thesis of University of Alberta (2021) https://open.library.ubc.ca/cIRcle/collections/ubctheses/24/items/1.0396979

7133 Sichen Gu, Si‐Wei Zhang, Junwei Han, et al., Nitrate Additives Coordinated with Crown Ether Stabilize Lithium Metal Anodes in Carbonate Electrolyte, Adv. Funct. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202102128

7134 Abdelmalek Khorief Nacereddine, Lynda Merzoud, Christophe Morell, Henry Chermette, A computational investigation of the selectivity and mechanism of the Lewis acid catalyzed oxa‐Diels–Alder cycloaddition of substituted diene with benzaldehyde, J. Comput. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26547

7135 Mohamed M. Ibrahim, Nagi M. El‐Shafai, Ibrahim M. El‐Mehasseb, et al., Tuning optical properties of triphenylamine‐pyrrole by alkyl‐substituted thiobarbituric acid for dye‐sensitized solar cell, Int. J. Energy Res. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/er.6755

7136 Liangliang Wang, Junjie Ding, Peichang Shi, et al., Ensemble machine learning to evaluate the in vivo acute oral toxicity and in vitro human acetylcholinesterase inhibitory activity of organophosphates, Arch. Toxicol. (2021) https://link.springer.com/article/10.1007/s00204-021-03056-6

7137 Ranran Hou, Wei Yuchi, Zongqing Bai, et al., Strength analysis of noncovalent interactions between lignite and direct liquefaction solvents: A joint study of DFT calculations and swelling ratio determination, Fuel, 299, 120920 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121007973

7138 M. Pelegrini, Sérgio E. Galembeck, Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3, J. Mol. Model., 27, 148 (2021) https://link.springer.com/article/10.1007/s00894-021-04744-x

7139 Ruirui Liu, Yajie Meng, Min Zhu, et al., Study on novel PtNP-Sorafenib and its interaction with VEGFR2, J. Biochem. (2021) https://academic.oup.com/jb/advance-article-abstract/doi/10.1093/jb/mvab053/6263833

7140 Jie Yang, Quan-Song Li, Ze-Sheng Li, Theoretical design of asymmetric A-D1A′D2-A type non-fullerene acceptors for organic solar cells, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01155c

7141 K. Venil, A. Lakshmi, V. Balachandran, Molecular Docking, Vibrational, Structural and Electronic Studies of 5-(4-Butoxybenzylidene)-2-[3-(4-Chlorophenyl)-5[4-(Propan-2-Yl)-4,5-Dihydro-1H-Pyrazol-1-Yl]-1,3-Thiazol-4(5H)-One, Annals of R.S.C.B., 25, 1587 (2021) http://annalsofrscb.ro/index.php/journal/article/download/4608/3696

7142 Xue Chen, Jie Fang, Sijie Liao, et al., A smart chitosan nonwoven fabric coated with coumarin-based fluorophore for selective detection and efficient adsorption of mercury (II) in water, Sens. Actuat. B, 342, 130064 (2021) https://www.sciencedirect.com/science/article/abs/pii/S092540052100633X

7143 Xiaokun Zhang, Jingrui Cui, Hong Yan, Effects of photophysical properties of 1,4-cyclohexadiene derivatives on their [2 + 2] photocycloaddition reactivities: experimental and theoretical studies, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021002082

7144 Ying-Qin Zhao, Yan Cheng, Cui-E Hu, et al., Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method, Theor. Chem. Acc., 140, 51 (2021) https://link.springer.com/article/10.1007/s00214-021-02759-4

7145 Huimin Kang, Jinting Ye, Hongqiang Wang, et al., DFT study of effect of substituents on second-order NLO response of novel BODIPY dyes, Theor. Chem. Acc., 140, 47 (2021) https://link.springer.com/article/10.1007/s00214-021-02758-5

7146 Svetlana E. Korolenko, Konstantin P. Zhuravlev, Vera I. Tsaryuk, et al., Crystal structures, luminescence, and DFT study of mixed-ligand Zn(II) and Cd(II) complexes with phenyl-containing benzimidazole derivatives with linker C=N or N=N group, J. Lumin. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231321002726

7147 Yu Chen, Yuan Zhang, Yang Shen, et al., A Computational Study on Second-Order Nonlinear Optical Properties Based on Bis-Cyclometalated Ir (Ⅲ) Complexes: Redox and Substituent Effects, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj01766g

7148 Jiwei Tang, Kai Ren, Yan Zhang, et al., Regulating Interfacial Coupling and Electron Transport for Efficient Electron-Transporting Materials, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c02225

7149 Shasha Lv, Xiyu Li, Li Yang, et al., Computational Design of Photoswitchable Anion Receptors: Red-Shifted and Bistable Di-ortho-fluoro Di-ortho-chloro Azobenzene Derivatives, Chem. Phys. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0301010421001579

7150 Cong-Min Huo, Liheng Chen, Hai-Yang Wang, et al., Density Functional Theory-guided Drug Loading Strategy for Sensitized Tumor-homing Thermotherapy, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721017319

7151 Hailong Wang, Qiuping Guan, Xueye Wang, Theoretical research of covalent and controllable molecular brake based on 9-triptycene, Theor. Chem. Acc. (2021) https://link.springer.com/article/10.1007/s00214-021-02762-9

7152 Tian Lu, Qinxue Chen, Interaction Region Indicator: A Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions, Chem. Methods, 1, 231 (2021) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cmtd.202100007

7153 Anjali Maan, Vikas Dasharath Ghule, Srinivas Dharavath, Tetranitro-diazinodiazines as high energy materials: computational investigation of structural aspects of fused heterocyclic backbone and isomerism, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01791-1

7154 Nandini Savoo, Frederick P. Malan, Lydia Rhyman, Ponnadurai Ramasami, Molecular insights of metal–metal interactions in transition metal complexes using computational methods, Pure Appl. Chem. (2021) https://www.degruyter.com/document/doi/10.1515/pac-2020-1212/html

7155 Yongjie Cui, Peipei Zhu, Xueliang Shi, et al., Theoretical Study of Excited State Charge Transfer Characteristics based on A–D–A and A–DA′D–A Type Nonfullerene Acceptors, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c01488

7156 Stanisław Wacławek, Do We Still Need a Laboratory to Study Advanced Oxidation Processes? A Review of the Modelling of Radical Reactions used for Water Treatment, Ecol. Chem. Eng. S., 28, 11 (2021) https://www.proquest.com/openview/e7ba6a7310f5b5923bc10c2e7bb70680/1%3Fpq-origsite%3Dgscholar%26cbl%3D2026493

7157 Reza Ghiasi, Rashin Emami, Maryam Vasfi Sofiyani, Interaction between carboplatin with B12P12 and Al12P12 nano-clusters: A computational investigation, Phosphorus Sulfur (2021) https://www.tandfonline.com/doi/abs/10.1080/10426507.2021.1920590

7158 Afifa Farhat, Aqsa Yaqoob, Rasheed Ahmad Khera, et al., Designing and Theoretical Characterization of Benzodithiophene Dione Based Donor Molecules for Small Molecule Organic Solar Cells, Optik (2021) https://www.sciencedirect.com/science/article/abs/pii/S0030402621007749 (Multiwfn was not properly cited!)

7159 Siyu Jin, Weiguo Sun, Bole Chen, et al., Insights into the Structures and Bonding of Medium-Sized Cerium-Doped Boron Clusters, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c02148

7160 Yanwu Yang, Zhiyin Yang, Yuqing Yan, et al., Theoretical prediction on photoelectric and supramolecular properties of benzoquinone-tetrathiafulvalene macrocyclic molecules, J. Mol. Model., 27, 157 (2021) https://link.springer.com/article/10.1007/s00894-021-04782-5

7161 Hak Rim Jeon, Ho Kyoon Chung, Jun Yeob Lee, Kwang‐Hwi Cho, Pyrido[3,4‐d]pyrimidine as an Acceptor of Thermally Activated Delayed Fluorescent Emitters: Time‐dependent Density Functional Theory Study, Bull. Korean Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/bkcs.12286

7162 Hiroaki Mitsuizumi, Seiji Mori, Combined MD and QM/MM Investigations of Hydride Reduction of 5α-Dihydrotestosterone Catalyzed by Human 3α-Hydroxysteroid Dehydrogenase Type 3: Importance of Noncovalent Interactions, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c01751

7163 Siyuan Zhu, Mengtao Sun, Photoinduced charge transfer in two-photon absorption, Results in Optics (2021) https://www.sciencedirect.com/science/article/pii/S266695012100047X

7164 Slavko Radenković, Sason S. Shaik, Benoît Braïda, Na⋅⋅⋅B Bond in NaBH3−: Solving the Conundrum, Angew. Chem. Int. Ed. (2021) https://onlinelibrary-wiley-com.b02176.top/doi/10.1002/anie.202100616

7165 Jiahao Liu, Yinwu Li, Jingxing Jiang, et al., Mechanism of Ir-Mediated Selective Pyridine o-C–H Activation: The Role of Lewis Acidic Boryl Group, ACS Catal., 11, 6186 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c00310

7166 Meng-Yang Li, Yao-Xiao Zhao, Zhibin Gao, et al., Theoretically Modelling Graphene-Like Carbon Matryoshka with Strong Stability and Particular Three-Center Two-Electron π Bonds, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01307f

7167 Yu-Qin Chen, Bo-Wen Yang, Yun-An Huang, et al., Rational Design and Experimental Research on the Self-Assembled System of Thermosensitive Molecularly Imprinted Polymers Formed by α-Lipoic Acid and N-Vinyl Caprolactam, Int. J. Polym. Sci. (2021) https://www.hindawi.com/journals/ijps/2021/6693198/

7168 Ranran Wang, Yunxiang Lu, Zhijian Xu, Honglai Liu, Triangular Interchalcogen Interactions: A Joint Crystallographic Data Analysis and Theoretical Study, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c03244

7169 Huazhe Wang, Wanqian Guo, Qishi Si, et al., Multipath elimination of bisphenol A over bifunctional polymeric carbon nitride/biochar hybrids in the presence of persulfate and visible light, J. Harzard. Mater., 417, 126008 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421009729

7170 Shanshan Deng, Liquan Liu, Giovanni Cagnetta, et al., Mechanochemically synthesized S-ZVIbm composites for the activation of persulfate in the pH-independent degradation of atrazine: effects of sulfur dose and ball-milling conditions, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721013747

7171 Fan Li, Tong Li, Lili Zhang, et al., Enhancing photocatalytic performance by direct photo-excited electron transfer from organic pollutants to low-polymerized graphitic carbon nitride with more C-NH/NH2 exposure, Appl. Catal. B, 296, 120316 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337321004422 (Multiwfn was not properly cited!)

7172 Pablo F. Corregidor, María AZígolo, Emilce E. Ottavianelli, CONFORMATIONAL SEARCH, STRUCTURAL ANALYSIS, VIBRATIONAL PROPERTIES, REACTIVITY STUDY AND AFFINITY TOWARDS DNA OF THE NOVEL INSECTICIDE FLONICAMID, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021007614

7173 Jingjing Wu, Lu Lin, Jun Zhu, Probing the Origin of Ambiphilic Reactivity in Osmapentalyne Complexes: Interplay of Ring Strain, Aromaticity, and Phosphonium Substituent, J. Organomet. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022328X2100187X

7174 Mahdieh Darroudi, Ghodsi Mohammadi Ziarani, Jahan B. Ghasemi, Alireza Badiei, Facile and Green Preparation of Colorimetric and Fluorescent Sensors for Mercury, Silver, and Carbonate Ions Visual Detecting: Spectroscopy and Theoretical Studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021007596 (Multiwfn was not properly cited!)

7175 Fan Gao, Deng Tao, Cheng Ju, Beibei Yang , et al., Regioselectivity of aminomethylation in 3-acetyl-7-hydroxycoumarins: Mannich bases and Betti bases, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj01584b

7176 Ye Yang, Ling Liu, Huixian Wang, Xiuhui Zhang, Molecular-Scale Mechanism of Sequential Reaction of Oxalic Acid with SO3: Potential Participator in Atmospheric Aerosol Nucleation, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c02113

7177 Minfeng Yang, Meishan Peng, Ziheng Li, et al., Design and synthesis of Phenylaminothiophene donor-based chromophore with enhanced electro-optic activity, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821002904 (Multiwfn was not properly cited!)

7178 Maksym Fizer, Mikhailo Slivka, Vasyl Sidey, et al., On the protonation of a polysubstituted 1,2,4-triazole: a structural study of a hexabromotellurate salt, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021007651

7179 Xingtang Xu, Bo Wu, Peng Zhang, et al., Arylazopyrazole-Based Dendrimer Solar Thermal Fuels: Stable Visible Light Storage and Controllable Heat Release, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c05163

7180 Attila Kovács, Theoretical Study of Actinide(III)-DOTA Complexes, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c01292

7181 Weijie Wang, Ming Jin, Haiyan Pan, Decheng Wan, Remote Effect of Substituents on the Properties of Phenyl Thienyl Thioether-based Oxime Esters as LED-sensitive Photoinitiators, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821003028

7182 Sara Rozas, Noor Alomari, Mert Atilhan, Santiago Aparicio, Theoretical insights into the cineole-based deep eutectic solvents, J. Chem. Phys., 154, 184504 (2021) https://aip.scitation.org/doi/full/10.1063/5.0048369

7183 Tian‐Yun Jin, Ping‐Lin Li, Ci‐Li Wang, Racemic Bisindole Alkaloids: Structure, Bioactivity, and Computational Study, Chin. J. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202100255

7184 Yuhe Jiang, Yuqin Luo, Jia Liu, et al., Structure–property relationship of coplanar binary nitrogen‐rich fused ring using theoretical calculation, J. Chin. Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202100133 (Multiwfn was not properly cited!)

7185 Wenhan Sun, Wengang Liu, Shujuan Dai, et al., Inserting EO groups to improve the performance of fatty acid collectors: Flotation and adsorption study performed with calcite, dolomite, and quartz, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621006638

7186 K. Zheng, D. Li, L. Jiang, et al., Revisiting stacking interactions in tetra­thia­fulvalene and selected derivatives using tight-binding quantum chemical calculations and local coupled-cluster method, Acta Cryst. B (2021) https://scripts.iucr.org/cgi-bin/paper?S2052520621003085

7187 Yeji Wang, Shuo Wu, Yanwen Duan, Yong Huang, ResAtom System: Protein and Ligand Affinity Prediction Model Based on Deep Learning, Arxiv (2021) https://arxiv.org/ftp/arxiv/papers/2105/2105.05125.pdf

7188 Tengfei Wang, Danning Zheng, Yuhang Hu, et al., Efficient responsive ionic liquids with multiple active centers for the transformation of CO2 under mild conditions: Integrated experimental and theoretical study, J. CO2 Util., 49, 101573 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2212982021001402

7189 Jakub Staroń, Wojciech Pietruś, Ryszard Bugno, et al., Tuning the activity of known drugs via the introduction of halogen atoms, a case study of SERT ligands - fluoxetine and fluvoxamine, Eur. J. Med. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0223523421003822

7190 Expédite Yen-Pon, Floris Buttard, Lucas Frédéric, et al., Heterohelicenes through 1,3-Dipolar Cycloaddition of Sydnones with Arynes: Synthesis, Origins of Selectivity, and Application to pH-Triggered Chiroptical Switch with CPL Sign Reversal, JACS Au (2021) https://pubs.acs.org/doi/full/10.1021/jacsau.1c00084

7191 Huanfei Xu, Yi Kong, Jianjun Peng, et al., Mechanism of Deep Eutectic Solvent Delignification: Insights from Molecular Dynamics Simulations, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c01260

7192 Caio Vinícius Caetano, Silvete Guerini, Augusto César Azevedo Silva, Jaldyr de Jesus Gomes Varela Júnior, Structural and electronic properties of FeCl3 and CrO3 interacting with GaP nanotubes from DFT calculations, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj01416a/

7193 Sviatoslav Baranets, Alexander Ovchinnikov, Olga Dmitrenko, Svilen Bobev, Structural Uniqueness of the [Nb(As5)2]5– Cluster in the Zintl Phase Cs5NbAs10, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c01771

7194 P.K. Sruthi, N.Ramanathan, K.Sundararajan, Pentavalent P…N Phosphorus Bonding in the Heterodimers of POCl3…Nitrogen Bases: Evidence from Matrix IsolationInfrared Spectroscopy and Ab Initio Computations, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021007717

7195 Oleg A.Levitskiy, Olga I.Aglamazova, Alena V.Dmitrieva, Tatiana V.Magdesieva, Diastereomeric Ni(II) Schiff-base cysteine derivatives: non-covalent interactions and redox activity, Electrochim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0013468621008276

7196 Jiarong Liu, An Ning, Ling Liu, Huixian Wang, A pH dependent sulfate formation mechanism caused by hypochlorous acid in the marine atmosphere, Sci. Total. Environ., 787, 147551 (2021) https://www.sciencedirect.com/science/article/abs/pii/S004896972102622X

7197 Payam Kalhor, Khashayar Ghandi, Hamad Ashraf, Zhiwu Yu, The structural properties of ZnCl2-ethylene glycol binary system and the peculiarities at the eutectic composition, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00573a/

7198 Ephrath Solel, Marcel Ruth, Peter R. Schreiner, London Dispersion Helps Refine Steric A-Values: The Halogens, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c00767

7199 Aaron D.Nicholas, Jing Zhao, Carla Slebodnick, et al., High-pressure structural and optical property evolution of a hybrid indium halide perovskite, J. Solid State Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022459621003078

7200 Wen-Yu Mou, Bin Xie, Xiaolong Li, et al., Tartrate-stabilized titanium-oxo clusters containing sulfonate chromophore ligands: Synthesis, crystal structures and photochemical properties, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj01540k/

7201 Zhimin Gong, Gaobo Wang, Huanhuan Shi, et al., Mn(II)-Mn(III)-Mn(IV) Redox Cycling Inhibits the Removal of Methylparaben and Acetaminophen Mediated by Horseradish Peroxidase: New Insights into the Mechanism, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/abs/pii/S004896972102859X (Multiwfn was not properly cited!)

7202 N. S. Venkataramanan, A. Suvitha, R. Sahara & Y. Kawazoe, A computational study on the complexation of bisbenzimidazolyl derivatives with cucurbituril and cyclohexylcucurbituril, J. Incl. Phenom. Macro. (2021) https://link.springer.com/article/10.1007/s10847-021-01078-2

7203 I. Antony Danish, J. Jebasingh Kores, T. Sasitha, J. Winfred Jebaraj, DFT, NBO, HOMO-LUMO, NCI, Stability, Fukui Function and Hole – Electron analyses of Tolcapone, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21001547

7204 Xiangjun meng, Jin Shi, Xiuge Wang, Development of Teaching Resources of Structural Chemistry, Chin. J. Chem. Edu., 42, 29 (2021) http://www.hxjy.chemsoc.org.cn/CN/abstract/abstract12710.shtml

7205 Min Zhang, Yuye Li, Tingting Zhu, The theoretical investigation on properties of paeonol and its isomers, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1925363

7206 Sheng Liang, Xiaoting Hu, Haolin Xu, et al., Mechanistic insight into the reaction pathway of peroxomonosulfate-initiated decomplexation of EDTA-NiII under alkaline conditions: Formation of high-valent Ni intermediate, Appl. Catal. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337321005014

7207 Y. Sheena Mary, Y. Shyma Mary, Goncagül Serdaroglu, et al., Conformational Analysis, Spectroscopic Insights, Chemical Descriptors, ELF, LOL and Molecular Docking Studies of Potential Pyrimidine Derivative with Biological Activities, Polycycl. Aromatic. Comp. (2021) https://www.tandfonline.com/doi/abs/10.1080/10406638.2021.1924803

7208 Kudiyarova A., Eshimbetov A., Ashurov J., et al., DFT STUDY OF ROTARY BARRIERS OF CIPROFLOXACIN MOLECULE FRAGMENTS AND FORMATION OF A COMPLEX WITH ZINC(II), Norwegian Journal of development of the International Science, 61, 17 (2021) https://cyberleninka.ru/article/n/dft-study-of-rotary-barriers-of-ciprofloxacin-molecule-fragments-and-formation-of-a-complex-with-zinc-ii

7209 Chen Fan, Tarik Sebbah, Yang Liu, Xueli Cao, Terpenoid-capric acid based natural deep eutectic solvent: Insight into the nature of low viscosity, Clean. Eng. Technol., 3, 100116 (2021) https://www.sciencedirect.com/science/article/pii/S2666790821000768

7210 Cheng Peng, Yun Gao, Ping Wang, et al., Theoretical Exploration of Copper-Catalyzed Mechanisms of Cope-Type Hydroamination of Cyclopropene and Oxime, J. Organomet. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022328X21002102

7211 Junjie Quan, Enze Xu, Yajing Chang, et al., Interface Engineering of a Sandwich Flexible Electrode PAn@CoHCF Rooted in Carbon Cloth for Enhanced Sodium-Ion Storage, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c04931

7212 Wei-Wei Yan, Xian-Yong Wei, Jun Lia, et al., Insight into molecular interactions between condensed aromatics in high-temperature coal tar and organic solvents by combining experimental, density functional theory, and molecular dynamics, Fuel., 300, 120942 (2021) https://www.sciencedirect.com/science/article/abs/pii/S001623612100819X

7213 Yuan-Nan Chen, Teng-Fei He, Yan-Xiang Cheng, et al., Theoretical design study on the origin of the improved phosphorescent efficiency of DPEphos quinoline-substituted derivatives for OLEDs, Org. Elect. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1566119921001245

7214 Yue Zhang, Qingqing Xu, Ming Sun, et al., Insights into vitamin B3, B6 and C as inhibitor of steel reinforcement: A DFT + U study, Constr. Build. Mater., 294, 123571 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0950061821013313

7215 Alexey S. Kubasov, Alexey V. Golubev, Alexandr Yu. Bykov, et al., Synthesis, structures, DFT calculations, and Hirshfeld surface analysis of sulfonium derivatives of the closo-decaborate anion [B10X9-cyclo-S(CH2)4]– and [B10X9-cyclo-S(CH2CH2)2O]– (X = H, Cl, Br), J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021007249

7216 Yadong Liu, Qixiang Sun, Yahong Liu, et al., A revisited study of the low-lying electronic states of HF molecule, J. Quant. Spectrosc. Ra. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022407321002302

7217 Yinfu Lu, Jinglan Wang, Yaqian Wu, et al., Orange-red emissive N-hetercycle carbene (NHC) Cu(I) complexes bearing benzimidazolylidene-type ligands: Synthesis, structures, and photophysical properties, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021002422

7218 Ling-Yang Wang, Fan-Zhi Bu, Yue-Ming Yu, et al., A novel crystalline molecular salt of sulfamethoxazole and amantadine hybridizing antiviral-antibacterial dual drugs with optimal in vitro/vivo pharmaceutical properties, Eur. J. Pharm. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0928098721001846 (Multiwfn was not properly cited!)

7219 Jingyang Wang, Qunyan Wu, Shuai Wang, et al., Coordination-Driven Assembly of Actinide-Organic Polyrotaxanes Involving Crown Ether Macrocycles, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo00536g/

7220 Luis Gutiérrez-Arzaluz, Jiangtao Jia, Chun Gu, et al., Directional Exciton Migration in Benzoimidazole-Based Metal–Organic Frameworks, J. Phys. Chem. Lett., 12, 4917 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c01053

7221 Liangzhao Li, Comprehensive investigations of interaction properties of Polylactic Acid‒Attapulgite composite by reactive molecular dynamics simulations and dispersion corrected DFT calculations, Curr. Appl. Phys. (2021) https://www.sciencedirect.com/science/article/abs/pii/S156717392100119X

7222 H. Kargar, M. Fallah-Mehrjardi, R. Behjatmanesh-Ardakani, et al., Titanium(IV) complex containing ONO-tridentate Schiff base ligand: Synthesis, crystal structure determination, Hirshfeld surface analysis, spectral characterization, theoretical and computational studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021007869

7223 Rzgar Tawfeeq Kareem, Sheida Ahmadi, Zahra Rahmani, et al., Characterization of titanium influences on structure and thermodynamic stability of novel C20-nTin nanofullerenes (n=1–5): a density functional perspective, J. Mol. Model, 27, 176 (2021) https://link.springer.com/article/10.1007/s00894-021-04783-4 (Multiwfn was not properly cited!)

7224 Yuangang Xu, Dongxue Li, Pengcheng Wang, et al., A low sensitivity energetic cocrystal of ammonium pentazolate, J. Energ. Mater. (2021) https://www.tandfonline.com/doi/abs/10.1080/07370652.2021.1928795

7225 K. Arulaabaranam, S. Muthu, G. Mania, A.S. Ben Geoffrey, Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile, Heliyon, 7, e07061 (2021) https://www.sciencedirect.com/science/article/pii/S2405844021011646

7226 Xiaomeng Zhao, Xingyu Li, Houfang Lu, et al., Predicting phase-splitting behaviors of an amine-organic solvent-water system for CO2 absorption: a new model developed by density functional theory and statistical and experimental methods, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721019756

7227 Rania Zaier, Masatoshi Kozaki, Sahbi Ayachi, Photovoltaic investigation of CPDT based small molecule for BHJ OSC devices, 2021 18th International Multi-Conference on Systems, Signals & Devices (SSD) https://ieeexplore.ieee.org/abstract/document/9429491

7228 Fan Zhang, Zhuang Wang, Martina G. Vijver, Willie J.G.M. Peijnenburg, Probing nano-QSAR to assess the interactions between carbon nanoparticles and a SARS-CoV-2 RNA fragment, Ecotoxicol. Environ., 219, 112357 (2021) https://www.sciencedirect.com/science/article/pii/S0147651321004681

7229 Yuanyuan Shen, Qing Zhao, Huiyuan Li, et al., Design and optimization of reactive dividing-wall extractive distillation process for dimethyl carbonate synthesis based on quantum chemistry and molecular dynamics calculation, Sep. Purif. Technol., 273, 118978 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621006882 (Multiwfn was not properly cited!)

7230 Mohamed A. Zayed, Mahmoud A Noamaan, Zahraa A.M Abo-Ayad, Computational Exploration of Spectroscopic and Hydrogen Bonding Analysis of Direct Orange 26 Dyein Combination with Experimental and TD-DFT Calculations, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-502073/v1_covered.pdf

7231 Zhenyuan Teng, Qitao Zhang, Hongbin Yang, et al., Atomically dispersed antimony on carbon nitride for the artificial photosynthesis of hydrogen peroxide, Nat. Catal., 4, 374 (2021) https://www.nature.com/articles/s41929-021-00605-1

7232 Ai-Lin Li, Nai-Xin Zhang, Qun-Yan Wu, et al., Theoretical Insights into the Actinide–Silicon Bonding Nature and Stability of a Series of Actinide Complexes with Different Oxidation States, Organometallics (2021) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.1c00196

7233 Yaru Zhao, Yuqing Xu, Peng Chen, et al., Structural and electronic properties of medium-sized beryllium doped magnesium BeMgn clusters and their anions, Results Phys. (2021) https://www.sciencedirect.com/science/article/pii/S2211379721004691

7234 Muhammad Hamid Butt, Syeda Huda Mehdi Zaidi, Nabeela, et al., Cu-doped phosphorene as highly efficient single atom catalyst for CO oxidation: A DFT study, Mol. Catal., 509, 111630 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121002479 (Multiwfn was not properly cited!)

7235 Li Cui, Shasha Li, Jin Kang, et al., A Novel Ion-pair Strategy for Efficient Separation of Lithium Isotopes Using Crown Ethers, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621006997

7236 Chunhong Zhao, Hui Lin, Aiting Shan, et al., Theoretical Study on the Noncovalent Interactions Involving Triplet Diphenylcarbene, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-445417/v1/6f946e94-9000-4719-957c-c32c895e0608.pdf

7237 Ling-Yang Wang, Yuan-Yuan Niu, Ming-Yu Zhao, et al., Supramolecular self-assembly of amantadine hydrochloride with ferulic acid via dual optimization strategy establishes a precedent of synergistic antiviral drug-phenolic acid nutraceutical cocrystal, Analyst (2021) https://pubs.rsc.org/en/content/articlelanding/2021/an/d1an00478f/ (Multiwfn was not properly cited!)

7238 Xiaoxue Cheng, Ding Jiang, Zhen Xia, et al., The Catalytic Pyrolysis Mechanism of Cellulose On ZSM-5: Based On Py-GC/MS And Density Functional Theory, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-452161/v1/e9aa0820-27b2-4509-a558-903e211117c0.pdf (Multiwfn was not properly cited!)

7239 Aymard Didier Tamafo Fouegue, Hilaire Tedongmo, Rahman Abdoul Ntieche, Julius Numbonui Ghogomu, DFT insights into the structure, reactivity and radical scavenging activity of cycloartocarpesin, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4245 (Multiwfn was not properly cited!)

7240 Yuan Xu, Ran Friedman, Wei Wu, Peifeng Su, Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods, J. Chem. Phys., 154, 194106 (2021) https://aip.scitation.org/doi/full/10.1063/5.0052060

7241 Yin-Juan Chen, Hong-Ying Zhuo, Yuan Pan, et al., Triazine COF-supported single-atom catalyst (Pd1/trzn-COF) for CO oxidation, Sci. China Mater. (2021) https://link.springer.com/article/10.1007/s40843-021-1662-8

7242 Zikai Liu, Zilin Meng, Jiaxuan Fan, et al., Use of 1-octyl-3-methylimidazole hexafluorophosphate modified magnetic hyperbranched polyamideamine as sorbent for the extraction of pyrethroid insecticides from tea infusion, J. Sep. Sci. (2021) https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/jssc.202100230

7243 Shucheng Qin, Lei Meng, Yongfang Li, Molecular Properties and Aggregation Behavior of Small-Molecule Acceptors Calculated by Molecular Simulation, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c01394

7244 Tianchen Fu, Chongguang Zhao, Yanan Zhu, et al., Towards the design of ideal electrochromic materials with low driving voltage based on phthalate derivatives, Org. Elect. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1566119921001282

7245 Zeyu Liu, Xia Wang, Tian Lu, Aihua Yuan, Xiufen Yan, Aihua Yuan, Xiufen Yan, Tuning Electronic Structure and Optical Properties of Li@cyclo[18]carbon Complex via Switching Doping Position of Lithium Atom, ChemRxiv (2021) DOI: 10.26434/chemrxiv.14601168.v1

7246 Yuhan Jia, Xinlei Yu, Hanyu Zhang, et al., Tetrahedral Pt10– Cluster with Unique Beta Aromaticity and Superatomic Feature in Mimicking Methane, J. Phys. Chem. Lett., 12, 5115 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c01178

7247 Ikram Jomaa, Noureddine Issaoui, Thierry Roisnel, Houda Marouani, Insight into non-covalent interactions in a tetrachlorocadmate salt with promising NLO properties: Experimental and computational analysis, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021008632

7248 Chendong Zhang, Hangchen Li, Xinxin Guo, et al., Experimental and theoretical studies on the effect of Al(OH)3 on the fire-extinguishing performance of superfine ABC dry powder, Powder Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0032591021004848

7249 Hongbin Zhan, Zhe Tang, Zixian Li, et al., The Influence of Intermolecular Hydrogen Bonds on Single Fluorescence Mechanism of 1-Hydroxy-11H-benzo [b]fluoren-11-one and 10-hydroxy-11H-benzo [b]fluoren-11-one, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521005709

7250 N. S. Rukk, R. S. Shamsiev, D. V. Albov, S. N. Mudretsova, Structural characterization of hydrogen bonding for antipyrine derivatives: Single-crystal X-ray diffraction and theoretical studies, Fine Chem. Technol., 16, 113 (2021) https://www.finechem-mirea.ru/jour/article/view/1696#

7251 Muhan Chen, Shunling Li, Guoting Luo, et al., Selective recovery of palladium and rhodium by combined extraction and photocatalytic reduction, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621007164

7252 Muraledharan Shyama, Senthilkumar Lakshmipathi, Cation-Anion Interactions, Stability, and IR Spectra of Dicationic Amino Acid-Based Ionic Liquids Probed Using Density Functional Theory, J. Mol. Model., 27, 180 (2021) https://link.springer.com/article/10.1007/s00894-021-04796-z (Multiwfn was not properly cited!)

7253 Ahlem Belkadi, Samir Kenouche, Nadjib Melkemi, et al., K-means clustering analysis, ADME/pharmacokinetic prediction, MEP, and molecular docking studies of potential cytotoxic agents, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01796-w

7254 Levie Mweene, Govinda Prasad Khanal, Rudolph J. Kashinga, Experimental and theoretical investigation on the separation of chalcopyrite from biotite using xanthan gum as a selective depressant, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S138358662100722X

7255 Jinyun Zheng, Yanke Sun, Wenjie Li, et al., Effects of Comonomers on the Performance of Stable Phosphonate-Based Gel Terpolymer Electrolytes for Sodium-Ion Batteries with Ultralong Cycling Stability, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c06147

7256 Mahbobeh Naderi Namivandi, Avat (Arman) Taherpour, Mohammad Ghadermazi & Morteza Jamshidi, Theoretical study on cubane molecule and its reduced states (C8H8n; n = 0 and − 1 to − 4); a first principle DFT study, J. Iran. Chem. Soc. (2021) https://link.springer.com/article/10.1007/s13738-021-02269-x

7257 Tengfei Huang, Lijuan Zhao, Xuelian Jiang, et al., Metal Oxo-Fluoride Molecules OnMF2 (M = Mn and Fe; n = 1–4) and O2MnF: Matrix Infrared Spectra and Quantum Chemistry, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03806

7258 Rakiba Rohman, Rahul Kar, Tuning the antioxidant property of potential calixdrug calix[4]tyrosol: role of aza and thia linkages, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01794-y

7259 Mingxing Tian, Renyou Yu, Mengzhen Chen, Lei He, Fluorine-free, blue-emitting cationic iridium complexes with a phenyl-triazole type cyclometalating ligand: Synthesis, characterizations and their use for efficient organic light-emitting diodes, Dyes Pigments, 193, 109477 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821003430

7260 Yoan Hidalgo-Rosa, Karel Mena-Ulecia, Manuel A. Treto-Suárez, et al., Insights into the selective sensing mechanism of a luminescent Cd(II)-based MOF chemosensor toward NACs: roles of the host–guest interactions and PET processes, J. Mater. Sci. (2021) https://link.springer.com/article/10.1007/s10853-021-06196-3

7261 Songguo Xi, Qingyang Li, Yanfei Hu, et al., Probing the structural and electronic properties of divalent metal Mgn+1 and SrMgn (n=2-12) clusters and their anions, Chin. Phys. B (2021) https://iopscience.iop.org/article/10.1088/1674-1056/ac04aa/meta

7262 Yao-Dong Song, Qian-Ting Wang, Investigations of electronic and nonlinear optical properties of Superalkali adsorbed Biphenylene Based Sheets by first-principles calculations, Optik (2021) https://www.sciencedirect.com/science/article/abs/pii/S0030402621005374

7263 Amlan Jyoti Kalita, Prem Prakash Sahu, Ritam Raj Borah, et al., Neutral All Metal Aromatic Half-Sandwich Complexes Between Alkaline Earth and Transition Metals: An Ab-initio Exploration, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-505446/v1/aa1c5c35-5302-40e2-94e7-408fe54ec7af.pdf (Multiwfn was not properly cited!)

7264 Yunhe Jin, Yuantong Shi, Wenquan Zhang, et al., Cationic Effect on Properties Related to Thermal Stability and Ignition Delay for Hypergolic Ionic Liquids, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221012964

7265 Yi-Wei Fan, Xiang-Yu Kong, Li-Juan Zhao, et al., A joint experimental and theoretical study on structural, electronic, and magnetic properties of MnGen− (n=3–14) clusters, J. Chem. Phys., 154, 204302 (2021) https://aip.scitation.org/doi/full/10.1063/5.0053414

7266 Palwasha Khan, Tariq Mahmood, Khurshid Ayub, Turning diamondoids into nonlinear optical materials by alkali metal Substitution: A DFT investigation, Opt. Laser Technol., 142, 107231 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0030399221003194

7267 Xin Jiang, Zhenming Zhang, Diqiang Luo, et al., Structural Stability and Thermodynamic Properties of(Y2O3)n(n=1-15) Clusters Based on Density Functional Theory, Authorea (2021) https://d197for5662m48.cloudfront.net/documents/publicationstatus/63683/preprint_pdf/f92739a64cb8eeb8c8e116534d1d81a2.pdf

7268 Xiaoqing Wu, Qifeng Hou, Jiabin Huang, et al., Exploring the OH-initiated reactions of styrene in the atmosphere and the role of Van der Waals complex, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521014764

7269 Angélica Salinas-Torres, Hugo Rojas, José J. Martínez, et al., Synthesis, Characterization, and DFT Studies of N-(3,5-Bis(trifluoromethyl)benzyl)stearamide, Molbank, M1215 (2021) https://www.mdpi.com/1422-8599/2021/2/M1215 (Multiwfn was not properly cited!)

7270 Sylwia Pawle ̨dzio, Maura Malinska, Magdalena Woin ́ska, et al., Relativistic Hirshfeld atom refinement of an organo-gold(I) compound, IUCrJ (2021) https://journals.iucr.org/m/issues/2021/04/00/lt5037/lt5037.pdf

7271 Y. Sheena Mary, Y. Shyma Mary, K. S. Resmi, et al., Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives—wavefunction-dependent properties, molecular docking, and dynamics simulation studies, J. Mol. Model., 27, 186 (2021) https://link.springer.com/article/10.1007/s00894-021-04800-6

7272 Tulsi R. Patel, Bishwajit Ganguly, Metal-free catalytic activation and borylation of the -sp2–H bond of 1-methyl pyrrole using adamantane-derived aminoborane frustrated Lewis pairs: A density functional theory study, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4250 (Multiwfn was not properly cited!)

7273 Congyi Peng, Lei Ma, Yiming He, et al., Theoretical Study on the Structure and Properties of AlnPn (n = 2~9) Clusters, Modern Physics, 11, 41, (2021) https://www.hanspub.org/journal/PaperInformation.aspx?paperID=42466

7274 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) 262 https://link.springer.com/chapter/10.1007%2F978-3-030-68004-6_34

7275 Bingqing Sun, Tingyu Tao, Lei Liu, et al., Electron Transfer Facilitated by π–π Stacking during the Nitrobenzene Recognition Process of an MOF Sensor, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c02942

7276 Xin Li, Qian Wang, Shujia Zhang, et al., C4N8O6:A Promising Ternary CNO-Compound With Good Detonation Performance And Low Sensitivity, Propell. Explos. Pyrot. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/prep.202100065

7277 Chengxi Yang, Peng Li, Pan Wang, BaoTing Zhu, Mechanism of Reactivation of the Peroxidase Catalytic Activity of Human Cyclooxygenases by Reducing Cosubstrate Quercetin, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321001121

7278 Chenggong Xu, Yanmei Zhou, Zhaoge Li, et al., Rational design of AIE-based fluorescent probes for hypochlorite detection in real water samples and live cell imaging, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421012073

7279 Abeer M. Alosaimi, Abdulrahman S. Aljehani, Mohamed M. Ibrahim, et al., Characterization of orthogonal hydrogen and halogen bonds in thiobarbituric acid complexes with halogen molecules (X = I2, Br2, and Cl2): Structural and spectroscopic study, J. Chin. Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202100101

7280 Zhang Zhang, Fang Yong, Lei Zhang, et al., High performance task-specific ionic liquid in uranium extraction endowed with negatively charged effect, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221013258

7281 Ying-Jin Wang, Gui-Lin Wang, Min-Min Guo, et al., The high-capacity hydrogen storage of B6Ca2 and B8Ca2 inverse sandwiches, Int. J. Hydrogen Energy (2021) https://www.sciencedirect.com/science/article/abs/pii/S0360319921016803

7282 Xueli Jia, Yonggang Yang, Hongsheng Zhai, et al., The mechanisms of a bifunctional fluorescent probe for detecting fluoride and sulfite based on excited-state intramolecular proton transfer and intramolecular charge transfer, Struct. Dyn., 8, 034103 (2021) https://aca.scitation.org/doi/full/10.1063/4.0000095

7283 Leonardo Anchique, Jackson J. Alcázar, Andrea Ramos-Hernandez, et al., Predicting the Adsorption of Amoxicillin and Ibuprofen on Chitosan and Graphene Oxide Materials: A Density Functional Theory Study, Polymers, 13, 1620 (2021) https://www.mdpi.com/2073-4360/13/10/1620

7284 Mingxue Li, Jianfei Sun, Qiong Me, et al., Acetaminophen degradation by hydroxyl and organic radicals in the peracetic acid-based advanced oxidation processes: Theoretical calculation and toxicity assessment, J. Harzard. Mater., 416, 126250 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421012140

7285 Zidan Zhang, Jakub Krajniak, Venkat Ganesan, A Multiscale Simulation Study of Influence of Morphology on Ion Transport in Block Copolymeric Ionic Liquids, Macromolecules (2021) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.1c00025

7286 R. Kacimi, M. Raftani, T. Abram, et al., Theoretical design of D-π-A system New dyes candidate for DSSC application, Heliyon (2021) https://www.sciencedirect.com/science/article/pii/S2405844021012743

7287 André N.Petelski, Silvana C. Pamies, Gladis L.Sosa, How procyanidin C1 sticks to collagen: The role of proline rings, Biophys. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0301462221001095

7288 Mengfan Wang, Sisi Liu, Haoqing Ji, et al., Salting-out effect promoting highly efficient ambient ammonia synthesis, Nat. Commun., 12, 3198 (2021) https://www.nature.com/articles/s41467-021-23360-0

7289 Michal Langer, Tomáš Hrivnák, Miroslav Medved’, Michal Otyepka, Contribution of the Molecular Fluorophore IPCA to Excitation-Independent Photoluminescence of Carbon Dots, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c02243

7290 Yong-Xin Gu, Hong Zheng, Xiang Zhao, Theoretical Insight into Actinide Monometallofullerene Th@C74 with Four-Electron-Transfer Characteristics, Chem. Phys. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0301010421001695

7291 Ming-Hui Qi, Heng Li, Bin Zhu, et al., Cocrystals of Oxymatrine: Reducing Hygroscopicity and Affecting the Dissolution Rate, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00205

7292 Q.H.Zhang, B.S.Hou, Y.Y.Li, et al., Dextran derivatives as highly efficient green corrosion inhibitors for carbon steel in CO2-saturated oilfield produced water: Experimental and theoretical approaches, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721021057

7293 Huimin Guo, Xiaolin Ma, Zhiwen Lei, et al., Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp01201k/

7294 Q.H. Zhang, B.S. Hou, Y.Y. Li, et al., Two amino acid derivatives as high efficient green inhibitors for the corrosion of carbon steel in CO2-saturated formation water, Corros. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0010938X21003620

7295 Murugan Theetharappan, Mallanpillai Ananthakrishnan Neelakantan, A Water-Soluble Schiff Base Turn-on Fluorescent Chemosensor for the Detection of Al3+ and Zn2+ Ions at the Nanomolar Level: Application in Live-Cell Imaging, J. Fluoresc. (2021) https://link.springer.com/article/10.1007/s10895-021-02756-7

7296 Zhenxing Wang, Zhenhua Sun, Ying Shi, et al., Ion-Dipole Chemistry Drives Rapid Evolution of Li Ions Solvation Sheath in Low-Temperature Li Batteries, Adv. Energy Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.202100935

7297 Jie Zhang, Yunjie Xiang, Shaohui Zheng, From Y6 to BTPT-4F: a theoretical insight into the influence of the individual change of fused-ring skeleton length or side alkyl chains on molecular arrangements and electron mobility, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj01515j/

7298 Elena Yu. Tupikina, Valerii V. Karpov, Peter Tolstoy, On the influence of water molecules on the outer electronic shells of R–SeH, R–Se(–) and R–SeOH fragments in selenocysteine amino acid residue, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp01345a/

7299 Zhilin Li, Yan Li, Zhiqiang Zhang, Theoretical study of the [3 + 4] annulation reaction of 2-bromoenals with malonates catalyzed by N-heterocyclic carbene, Mol. Catal. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121002649

7300 J. Udayaseelan, M. Aravinthraj, F. Liakath Ali Khan, C.P. Devipriya, The non-covalent interaction studies of o-nitrophenol and methyl acetate in benzene: By ultrasonics, FTIR and DFT methods, Mater. Today Proceed. (2021) https://www.sciencedirect.com/science/article/pii/S2214785321040207

7301 Faheem Abbas, Tayyaba Nasir, Muhammad Awais Ahmad, et al., TD-DFT study of small organic molecules based on Boron subphthalocyanines by modifying axial substituents for organic photovoltaics, Int. J. Sci. Res. Pub. (2021) http://www.ijsrp.org/research-paper-0321.php?rp=P11111102

7302 Yuto Fukasawa, Masashi Kaneko, Satoru Nakashima, Density functional study on Am(III)/Eu(III) selectivity using crown ether type ligands, J. Radioanal. Nucl. Chem. (2021) https://link.springer.com/article/10.1007/s10967-021-07685-0

7303 Stanisław Wacławek, Daniele Silvestri, Vinod V.T. Padil, et al., Selective spectrophotometric determination of peroxydisulfate based on a by-product formation, Sens. Actuat. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S0925400521007838

7304 Fenfen Ma, Xiaoyan Zheng, Ze-Sheng Li, Sequence-Selective Recognition of Cationic Amphipathic Tripeptides with Similar Structures in Aqueous Solution by Cucurbit[7]uril, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp01326b/

7305 Anqi Lv, Ze Yu, Yufeng Mao, et al., Molecular conformation dependence of phosphorescence lifetime in organic aggregates, Dyes Pigments, 193, 109520 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821003867

7306 Lihong Jia, Shihao Zhang, Wenchao Yang, et al., Insights into Intermolecular Interactions of Spironolactone Solvates, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01654

7307 S. Anitha, S. Krishnan, K. Senthilkumar, V. Sasirekha, A Comparative investigation on the scavenging of 2, 2-diphenyl-1-picrylhydrazyl radical by the natural antioxidants (+) catechin and (-) epicatechin, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021009388

7308 Yachao Wang, Xiaoran Lin, Mei Wang, Effect of an electric field on the molecular properties of tributyrin, tricaproin and tricaprylin: a theoretical study, J. Korean Phys. Chem. (2021) https://link.springer.com/article/10.1007/s40042-021-00208-w

7309 Shuai Shao, Gaobo Wang, Zhimin Gong, et al., Insights into the role of hydroxyl group on carboxyl-modified MWCNTs in accelerating atenolol removal by Fe(III)/H2O2 system, Chem. Eng. J., 425, 130581 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721021677

7310 A. Gokila, S. Ayyappan, Quantum chemical insight properties of glyphosine(N, N-Bis (phosphonomethyl) glycine) – a combined hf and density functional study, Digest Journal of Nanomaterials & Biostructures (DJNB), 16, 535 (2021) https://www.chalcogen.ro/index.php/journals/digest-journal-of-nanomaterials-and-biostructures?id=540amp;catid=8

7311 Полозков Роман Григорьевич, КОЛЛЕКТИВНЫЕ ЯВЛЕНИЯ В КЛАСТЕРНЫХ И ПЛАНАРНЫХНИЗКОРАЗМЕРНЫХ (PHENOMENA IN CLUSTER AND PLANAR LOW-SIZE NANOSTRUCTURES), PhD dissertation (2021) https://disser.herzen.spb.ru/Preview/Vlojenia/000000673_Avtoreferat.pdf

7312 Yanyun Zhao, Xueli Cheng, Nie Kun, et al., Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21001870

7313 Queen S.Obu, Hitler Louis, Joseph O.Odey, et al., Synthesis, Spectra (FT-IR, NMR) investigations, DFT study, in silico ADMET and Molecular docking analysis of 2-amino-4-(4-aminophenyl)thiophene-3-carbonitrile as a potential anti-tubercular agent., J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010139

7314 Ramin Ansari, Wenhao Shao, Seong-Jun Yoon, et al., Charge Transfer as the Key Parameter Affecting the Color Purity of Thermally Activated Delayed Fluorescence Emitters, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c02943

7315 Wuke Qiu, Shaohui Zheng, Effects of functionalization of Y6 end-groups with electron-withdrawing groups on the photovoltaic properties at the donor-acceptor interfaces of PM6/Y6 OSCs: A theoretical insight, Org. Elect. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1566119921001725

7316 Rongbao Liao, Hong Wei, Qijuan Xiong, et al., Crystal Structure and Optical Property of a Cadmium(II) Complex Based on Triphenylamine Derivative—Theoretical and Experimental Investigation, J. Lumin. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231321003872

7317 Guanzhao Wen, Xianshao Zou, Rong Hu, et al., Ground- and excited-state characteristics in photovoltaic polymer N2200, RSC Adv. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra01474a

7318 Woojin Go, Dongyoung Lee, Yongwon Seo, Synergistic inhibition effects of hydrophilic monomeric substances on CH4 hydrate as revealed by experimental and computational approaches, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721023792

7319 Rushie Mae Cedeno, Ruel Cedeno, Maebienne Anjelica Gapol, et al., Bandgap Modulation in Zr-Based Metal–Organic Frameworks by Mixed-Linker Approach, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00792

7320 Feixiang Ji, Xiaoying Zhao, Yurong Guo, et al., Excited state trans-cis photoisomerization via non-adiabatic dynamics of novel UVB protective sunscreens, J. Lumin. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231321003318

7321 G. Jeyanthi, C. Gnana Sambandam, Spectral profiling, Structural, Molecular Docking and ELF Elucidation of Bioactive a Molecule Benzoguanamine, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010127

7322 Adebayo Adeniyi, Marilé Landman, Jeanet Conradie, Mo Fischer Carbene Complexes: A DFT Study on the Prediction of Redox Potentials, J. Electrochem. Soc. (2021) https://iopscience.iop.org/article/10.1149/1945-7111/ac0a28/meta

7323 Yan Zhang, Yongsheng Yang, Ying Xue, Elucidating the mechanism and origins of selectivity on catalyst-dependent cyclization reactions to form polycyclic indolines from a theoretical study, RSC Adv., 11, 20622 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra01632f

7324 Bowei Wu, Nathan A. Seifert, Sönke Oswald, et al., Rotational Spectrum and Molecular Structures of the Binary Aggregates of 1,1,1,3,3,3-Hexafluoro-2-propanol with Ne and Ar, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c03757

7325 Xing Laing, Yonghui Huo, Jun Yan, et al., Development of a highly selective fluorescent probe for the rapid detection of HClO in living cells and zebrafish, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj00891a/

7326 Ahmed Hassen Shntaif, Zahraa M. Rashi, Zaid H. Al-Sawaff, Fatma Kandemirli, Quantum Chemical Calculations on Two Compounds of Proquazone and Proquazone Type Calcites as a Calcium Sensing Receptor (CaSR) Inhibitory Profiles, Russ. J. Bioorg. Chem., 47, 777 (2021) https://link.springer.com/article/10.1134/S106816202103016X (Multiwfn was not properly cited!)

7327 Zhuocheng Liangsu, Guoxun Ji, Xinli Sun, et al., Theoretical study on mechanism of silicon heteroatoms to improve the complexation ability of crown ethers to lithium ions. CIESC Journal, 72, 3149 (2021) http://www.hgxb.com.cn/CN/10.11949/0438-1157.20210027

7328 Pradyumna Mazumdar, Diganta Choudhury, Gargi Borgohain, A DFT and molecular dynamics simulation study of single-walled carbon nanotube as a drug delivery system for few model nitrogen mustard drugs, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010103 (Multiwfn was not properly cited!)

7329 Qi Liu, Xinyue Xie, Mancheng Tang, et al., One-Pot Asymmetric Synthesis of an Aminodiol Intermediate of Florfenicol Using Engineered Transketolase and Transaminase, ACS Catal., 11, 7477 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c01229 (Multiwfn was not properly cited!)

7330 Naoki Ando, Takuya Yamada, Hiroki Narita, et al., Boron-Doped Polycyclic π-Electron Systems with an Antiaromatic Borole Substructure That Forms Photoresponsive B–P Lewis Adducts, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c04251

7331 Tian Lu, Two Simple and Reliable Metrics of Molecular Planarity: Molecular Planarity Parameter (MPP) and Span of Deviation from Plane (SDP), ChemRxiv (2021) https://chemrxiv.org/articles/preprint/Two_Simple_and_Reliable_Metrics_of_Molecular_Planarity_Molecular_Planarity_Parameter_MPP_and_Span_of_Deviation_from_Plane_SDP_/14740344/1

7332 Mahesha, K. J. Pampa, C. S. Karthik, et al., Post-synthetic modification of supramolecular assemblies of β-diketonato Cu(ii) complexes: comparing and contrasting the molecular topology by crystal structure and quantum computational studies, CrystEngComm (2021) https://pubs.rsc.org/en/content/articlelanding/2021/ce/d1ce00304f/

7333 D. Gajalakshmi, V. Tamilmani, M. Jaccob, A comprehensive investigation of structural features, electron delocalization, optoelectronic and anti-corrosion characteristics in furan oligomers by DFT/TDDFT method, Theor. Chem. Acc., 140, 81 (2021) https://link.springer.com/article/10.1007/s00214-021-02760-x

7334 Qingqing Zhang, Yang Liu, Xueli Jia, et al., Fluorescence turn off-on mechanism of selective chemosensor for hydrogen sulfide: A theoretical perspective, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221014033

7335 Chunlan Li, Wensheng Liu, Tao Luo, et al., Effect of formic-acid-to-acetic-acid ratio on the structure and spinnability of aqueous aluminium sol of alumina fibre, Ceram. Int. (2021) https://www.sciencedirect.com/science/article/pii/S0272884221017363

7336 Xiaoting Wang, Yuchun Li, Hui Wang, et al., Which triel bond is stronger? TrHX⋯H2Y versus TrH2X⋯H2Y (Tr = Ga, In; X = F, Cl, Br, I; Y = O, S), Theor. Chem. Acc, 140, 80 (2021) https://link.springer.com/article/10.1007/s00214-021-02790-5

7337 Rongli Wei, Yongli Wang, Na Wang, et al., Cocrystallization Enabling Photoinduced Rotation of an Azopyridine Crystal, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00254

7338 Rui Li, Xue-Rui You, Jin-Chang Guo, Hua-Jin Zhai, Concentric Inner 2π/6σ and Outer 10π/14σ Aromaticity Underlies the Dynamic Structural Fluxionality of Planar B19– Wankel Motor Cluster, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c02764

7339 Tingting Ben, Ping Wu, Hui Zou, Yilun Chen, Characterization of nitrite degradation by polyphenols in sea buckthorn (Hippophaë rhamnoides L.) by density function theory calculations, LWT, 148, 111884 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0023643821010379

7340 Yang Yu, Yunyun Chen, Density Prediction of Ionic Liquids at Different Temperatures Using the Average Free Volume Model, ACS Omega, 6, 14869 (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c00547

7341 Haydar A. Mohammad-Salim, A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitronic ester with methyl acrylate, Theor. Chem. Acc., 140, 83 (2021) https://link.springer.com/article/10.1007/s00214-021-02789-y

7342 Y. Liang, J.-T. Wang, L. Song, D.-Q. Dai, et al., Structural, spectroscopic and DFT theoretical studies of phospho­rescent CuIP2S-containing cuprous com­plexes, Acta Cryst., C77 (2021) https://scripts.iucr.org/cgi-bin/paper?zo3011

7343 Xiaotian Zhao, Wanqiu Huang, Shibo Lin, et al., Density Functional Theory Guide for an Allyl Monomer Polymerization Mechanism: Photoinduced Radical-Mediated [3 + 2] Cyclization, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c00165

7344 Patrycja Makoś-Chełstowska, Renáta Chromá, Vasil Andruch, Closer look into the structures of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221014008

7345 Le Yang, Xiaojiao Gu, Bo Li, et al., Small Amount Makes a Big Difference: Critical (n – 1)d Valence Orbitals of Heavy Alkaline Earth Metals inside Cage Clusters, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00606

7346 Tanlong Xue, Yang Li, Xin Li, Benzylidene ketones as visible light radical photoinitiator: the effects of electron-donating group and co-initiator, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021002665

7347 Yuan-Yuan Niu, Ling-Yang Wang, Yue-Ming Yu, et al., Molecular adduct of amantadine ferulate presents a pathway for slowing in vitro/vivo releases and raising synergistic antiviral effects via dual optimization salification strategy, CrystEngComm (2021) https://pubs.rsc.org/en/content/articlelanding/2021/ce/d1ce00382h/

7348 Shang Wang, Yan Xu. Xiao-Wei Yu, Micro-Aqueous Organic System: A Neglected Model in Computational Lipase Design? Biomolecules, 11, 848 (2021) https://www.mdpi.com/2218-273X/11/6/848/htm

7349 Yaqiang Li, Lijuan Liu, Qifeng Wei, et al., Highly selective separation of acetic acid and hydrochloric acid by alkylamide based on double hydrogen bond coupling mechanism, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621008200

7350 A. Syaahiran, Chee Ming Lim, Muhammad Raziq Rahimi Kooh, et al., A Theoretical Insight of Cr Dopant in Tungsten Oxide for Gas Sensor Application, Mater. Today Commun., 28, 102508 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352492821005006

7351 Minshu Cui, Kangping Cui, Xueyan Liu, Insights into the photocatalytic peroxymonosulfate activation over defective boron-doped carbon nitride for efficient pollutants degradation, J. Hazard. Mater., 418, 126338 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421013029

7352 Wenjun Wang, Xuesong Xu, Zijiang Yang, Photoinduced charge transfer in one-photon and two-photon absorption of C2N: Effects of edge-modified with oxygenated groups, Chem. Phys. Lett., 778, 138810 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0009261421004930

7353 Hajar Atmani, Sofia Zazouli, Fatima Ezzahra Bakkardouch, et al., Insights into interactions of cellulose acetate and metal ions (Zn2+, Cu2+, and Ag+) in aqueous media using DFT study, Comput. Theor. Chem., 1202, 113322 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21001808

7354 Rong Yang, Yang Xiao, Xue-bing Tao, et al., Insights into complexation and enantioselectivity of uranyl-2-(2-hydroxy-3-methoxyphenyl)-9-(2-hydroxyphenyl)thiopyrano[3,2-h]thiochromene-4,7-dione with R/S-organophosphorus pesticides, Appl. Organomet. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6331

7355 Yan-Xia Han, Chao Kong, Li-jie Hou, Pen-Ji Yan, Effect of cobalt doping on H2 generation mechanism of Mo-edge from density functional theory, Theor. Chem. Acc., 140, 76 (2021) https://link.springer.com/article/10.1007/s00214-021-02785-2

7356 Shuchang Luo, Wenhai Xiao, Xiaoyuan Sun, Pengfei Zheng, Regulation mechanism of the solvent coligands on the magnetic properties of azido-Cu(II) complexes by mixed carboxylate/alkanols ligands: A theoretical exploration, Polyhedron, 205, 115312 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0277538721002941

7357 Pan-Pan Zhou, Da-Gang Zhou, Mechanisms of Diels-Alder reactions between pyridines and dienophiles: A DFT investigation, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4254

7358 Dolores García-Toral, Raúl Mendoza Báez, Jonatan I. Sánchez S, et al., Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study, ACS Omega, 6, 14824 (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c00413

7359 Yi-Feng Chen, Sheng Su, Chun-Xi Zhang, Experimental and DFT research on role of sodium in NO reduction on char surface under H2O/Ar atmosphere, Fuel, 302, 121105 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121009844

7360 Rinnu Sara Saji, Johanan Christian Prasana, S. Muthu, Jacob George, Experimental and theoretical spectroscopic (FT-IR, FT-Raman, UV-VIS)analysis, natural bonding orbitals and molecular docking studies on2-bromo-6-methoxynaphthalene: A potential anti-cancer drug, Heliyon, 7, e07213 (2021) https://www.cell.com/heliyon/fulltext/S2405-8440(21)01316-5

7361 Gaber A. M. Mersal, Mohamed M. Ibrahim, Mohammed A. Amin, et al., Facile Charge Transfer between Barbituric Acid and Chloranilic Acid over g-C3N4: Synthesis, Characterization and DFT Study, Crystals, 11, 636 (2021) https://www.mdpi.com/2073-4352/11/6/636/htm

7362 Yanbo Pei, Menglin Li, Wei Li, et al., Cr(VI) removal by cellulose-based composite adsorbent with a double-network structure, Colloid. Surf. A, 625, 126963 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0927775721008323

7363 Ranita Pal, Pratim Chattaraj, Possible Effect of Fluxionality of a Cavitand on its Catalytic Activity through Confinement, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp01826d/

7364 Jiaqi Hu, Fumin Wang, Yongwang Li, et al., Enhanced catalytic performance of oxidized Ru supported on N-doped mesoporous carbon for acetylene hydrochlorination, Appl. Catal. A, 623, 118236 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926860X21002507

7365 Guocai Tian, Kaitao Yuan, Adsorption and inhibition behavior of imidazolium tetrafluoroborate derivatives as green corrosion inhibitors for carbon steel, J. Mol. Model., 27, 195 (2021) https://link.springer.com/article/10.1007/s00894-021-04794-1 (Multiwfn was not properly cited!)

7366 Xiao Yang, Pengcheng Zhao, Zhonggui Xie, et al., Selective determination of epinephrine using electrochemical sensor based on ordered mesoporous carbon / nickel oxide nanocomposite, Talanta, 233, 122545 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0039914021004665

7367 Haoshen Ma, Jiaxiang Liu, Haiming Hua, et al., Facile Fabrication of Functionalized Separators for Lithium-Ion Batteries with Ionic Conduction Path Modifications via the γ-Ray Co-irradiation Grafting Process, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c06460

7368 Qing Yang Li, Song Guo Xi, Yan Fei Hu, et al., Probing the structural and electronic properties of neutral and anionic strontium-doped magnesium clusters, Comput. Mater. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0927025621003323

7369 Jinfeng Zhao, Zijing Li, Bing Jin, Uncovering photo-induced hydrogen bonding interaction and proton transfer mechanism for the novel salicylaldehyde azine derivative with para-position electrophilic cyano group, J. Lumin., 238, 118231 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231321003471

7370 Na Hou, Ran Feng, Xiao Hui Fang, et al., Tuning electronic and nonlinear optical properties of black phosphorus quantum dots through introducing electron-donating/withdrawing molecules (TTF/TCNQ), New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj01901e/

7371 Lihan Zhu, Hui Yang, Ming Wah Wong, Asymmetric Nucleophilic Allylation of α-Chloro Glycinate via Squaramide Anion-Abstraction Catalysis: SN1 or SN2 Mechanism, or Both? J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c00839

7372 Jordan Lapp, Steve Scheiner, Proximity Effects of Substituents on Halogen Bond Strength, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c03817

7373 Hua Qiang, Fengyun Wang, Mingzhu Xia, et al., The removal of benzothiazole by combined inorgano-organo-montmorillonite modified with hydroxyl iron pillar and cationic panthenol intercalation: experimental study and Multiwfn wavefunction analysis, Coll. Surf. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S0927775721008943

7374 Yanru Zhang, Mingzhu Xia, Fengyun Wang, Jianzhe Ma, Experimental and theoretical study on the adsorption mechanism of Amino trimethylphosphate (ATMP) functionalized hydroxyapatite on Pb (II) and Cd (II), Coll. Surf. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S0927775721008980

7375 Zhuang-Zhuang Chen, Yun-Hu Deng, Ting Zhang, et al., A novel bifunctional-group salamo-like multi-purpose dye probe based on ESIPT and RAHB effect: Distinction of cyanide and hydrazine through optical signal differential protocol, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521006612 (Multiwfn was not properly cited!)

7376 Li-Juan Yu, Michelle L. Coote, Electrostatic Switching of Stereoselectivity in Aldol Reactions, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c01032

7377 Chandini KM, Fares Hezam Al-Ostoot, Eman E. Shehata, Synthesis, crystal structure, Hirshfeld surface analysis, DFT calculations, 3D energy frameworks studies of Schiff base derivative 2,2′-((1Z,1′Z)-(1,2-phenylene bis(azanylylidene)) bis(methanylylidene)) diphenol, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010437

7378 José G. Parra, Peter Iza, Computational Theoretical study of reaction path of the unimolecular decomposition of malonic acid in the gas phase using the neb method, LatinXChem (2020) https://www.morressier.com/article/computational-theoretical-study-reaction-path-unimolecular-decomposition-malonic-acid-gas-phase-using-neb-method/5f6c5f439b74b699bf390c31

7379 Maksym Fizer, Oksana Fizer, Theoretical study on charge distribution in cetylpyridinium cationic surfactant, J. Mol. Model., 27, 203 (2021) https://link.springer.com/article/10.1007/s00894-021-04820-2

7380 Ofelia Hernández-Negrete, Rogerio R. Sotelo-Mundo, Hilda E. Esparza-Ponce, Javier Hernández-Paredes, Molecular structure, covalent and non-covalent interactions of an oxaborol derivative (L-PRO2F3PBA): FTIR, X-ray diffraction and QTAIM approach, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010449

7381 Mariya Petrovna Sandu, Mikhail Andreevich Kovtunov, Vladimir S. Baturin, Irina Kurzina, Artem R. Oganov, Influence of Pd:Bi ratio on Pd-Bi/Al2O3 catalysts: structure, surface and activity in glucose oxidation, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01305j

7382 Fan Liu, Yao Shen, Li Shen, et al., Sustainable Ionic Liquid Organic Solution with Efficient Recyclability and Low Regeneration Energy Consumption for CO2 Capture, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621008339

7383 Huibing Liu, Xinchen Xu, Haoxiang Xu, et al., Dual active site tandem catalysis of metal hydroxyl oxides and single atoms for boosting oxygen evolution reaction, Appl. Catal. B, 297, 120451 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337321005774

7384 Ying Zhang, Zhao Zheng, Yitao Si, et al., Structural, Electronic, and Nonlinear Optical Properties of C66H4 and C70Cl6 Encapsulating Li and F Atoms, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c02364

7385 Yuanchao Li, Wenyuan Zhang, Xin Li, Yanling Xu, Boosting the photoelectric conversion efficiency of DSSCs through graphene quantum dots: Insights from theoretical study, Mater. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/qm/d1qm00580d

7386 Xueyu Wang, Yaoyao Wei, Heng Zhang, et al., Understanding the properties of methyl vinyl ketone and methacrolein at the air-water interface: Adsorption, heterogeneous reaction and environmental impact analysis, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521016556

7387 Ambika Chopra, Aysha Fatima, Sanjay Kumar Srivastava, et al., N-[4-(phenyl telluro) butyl] phthalimide: Synthesis, spectral characterization, DFT studies and its complexes with mercury salts, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010358

7388 Payam Kalhor, Ommolbanin Yarivand, Kumars Seifpanahi-Shabani, Quantum chemical calculations on dissolution of dimethylformamide in ethaline, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321001376

7389 Narissa Kanlayakan, Nawee Kungwan, Molecular Design of Amino-type Hydrogen-Bonding Molecules for Excited-State Intramolecular Proton Transfer (ESIPT)-based Fluorescent Probe using TD-DFT Approach, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj01277k

7390 Qing Sun, Shuai Wang, Xin Ma, Hong Zhong, Desulfurization in high-sulfur bauxite with a novel thioether-containing hydroxamic acid: Flotation behavior and separation mechanism, Sep. Purif. Technol., 275, 119147 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621008571

7391 Sergey Ketkov, Elena Rychagova, Ralf Kather, Jens Beckmann, Pnictogen effects on the electronic interactions in the Lewis pair complexes Ph3EB(C6F5)3 (E = P, As, Sb), J. Organomet. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022328X21002655

7392 Hong_yi Pan, Zelin Wang, Siming Nie, et al., Novel Green Three-Constituent Natural Deep Eutectic Solvent Enhances Biomass Extraction from Acanthopanax senticosus and the Extraction Mechanism, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c02116

7393 Xiangxiang Meng, Min Wang, Changwei Hu, Zhishan Su, Asymmetric [2 + 2] cycloaddition of isatin with ketene catalyzed by N, N'-dioxide-Sc(III) complex: Mechanism and selectivity, Mol. Catal., 510, 111657 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121002741

7394 Sandhya Savita, Aysha Fatima, Km.Garima, et al., Experimental spectroscopic, Quantum computational, Hirshfeld surface and molecular docking studies on 3-Pyridinepropionic acid, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010620

7395 Maria G. Khrenova, Vladimir G. Tsirelson, Alexander V. Nemukhin, Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease, Supercomputing Frontiers and Innovations (2020) https://superfri.susu.ru/superfri/article/view/327

7396 Moses M. Edim, Hitler Louis, Emmanuel A. Bisong, et al., Electronic structure theory study of the reactivity and structural molecular properties of halo-substituted (F, Cl, Br) and heteroatom (N, O, S) doped cyclobutane, Phys. Sci. Rev. (2021) https://www.degruyter.com/document/doi/10.1515/psr-2020-0138/html

7397 Rui Li, Jiahao Liu, Xu Zheng, Qing Peng, Achieve 100% transmission via grafting hydroxyl groups on CNT nanomotors, Curr. Appl. Phys., 29, 59 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1567173921001541

7398 Utsav Garg, Yasser Azim, Mahboob Alam, In acid-aminopyrimidine continuum: experimental and computational studies of furan tetracarboxylate-2-aminopyrimidinium salt, RSC Adv., 11, 21463 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra01714d

7399 Emmanuel A. Bisong, Hitler Louis, Tomsmith O. Unimuke, et al., Theoretical investigation of the stability, reactivity, and the interaction of methyl-substituted peridinium-based ionic liquids, Phys. Sci. Rev. (2021) https://www.degruyter.com/document/doi/10.1515/psr-2020-0137/html (Multiwfn was not properly cited!)

7400 Sanhita V.Patil, Shridhar P.Gejji, Vrashali S.Kalyani, Dipalee D.Malkhede, Hydroxycoumarin encapsulated sulfonatothiacalix[4]arene: 1H NMR, Steady state Fluorescence and Theory, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221014847

7401 Lan Yi, Jie Feng, Mario Gauthier, Wen-Ying Li, Effect of the addition of deep eutectic solvent to the anthracene separation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221014860

7402 Mengyao Tang, Qiaonan Zhu, Pengfei Hu, et al., Ultrafast Rechargeable Aqueous Zinc-Ion Batteries Based on Stable Radical Chemistry, Adv. Funct. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202102011

7403 Arumugam Vignesh, Qiuyue Zhang, Abbas Ahmad Khan, et al., Exploring an aggregation induced emission behaviour of neutral iridium complexes consisting of salicylaldimine ligand with dibenzosuberane core, J. Organomet. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022328X21002758

7404 Ze-Lin Zhu, Ji-Hua Tan, Wen-Cheng Chen, et al., High Performance NIR OLEDs with Low Efficiency Roll-Off by Leveraging Os(II) Phosphors and Exciplex Co-Host, Adv. Funct. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202102787

7405 Zisheng Zhang, Yang-Gang Wang, Molecular Design of Dispersed Nickel Phthalocyanine@Nanocarbon Hybrid Catalyst for Active and Stable Electroreduction of CO2, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/10.1021/acs.jpcc.1c02508

7406 Meenakshi Bhatia, Ashwani Kumar, Vikas Kumar, Sunita Devi, Development of Ketoprofen-p-Aminobenzoic Acid Co-Crystal: Formulation, Characterization, Optimization and Evaluation, ResearchSquare (2021) https://www.researchsquare.com/article/rs-596789/v1

7407 Labanya Bhattacharya, Gautomi Gogoi, Sagar Sharma, Promising small molecule Pechmann dye analogue donors with low interfacial charge recombination for photovoltaic application: A DFT study, Mater. Today Commun. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352492821005468

7408 Beibei Lu, Yiyang Bo, Mingjie Yi, et al., Enhancing the Solubility and Transdermal Delivery of Drugs Using Ionic Liquid-In-Oil Microemulsions, Adv. Funct. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202102794

7409 Yanhui Yang, Jienan Pan, Quanlin Hou, et al., Stress degradation mechanism of coal macromolecular structure: Insights from molecular dynamics simulation and quantum chemistry calculations, Fuel, 303, 121258 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121011376

7410 Mikhail A. Bondarenko, Alexander S. Novikov, Taisiya S. Sukhikh, et al., Mono- and binuclear Cu (II) 3,5-diiodosalicylates: structures and features of non-covalent interactions in crystalline state, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010747

7411 Lijing Gong, Cheng Ma, Jian Zhang, et al., Optical and NLO properties of zigzag carbon nanobelt compounds, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010681

7412 Oksana Fizer, Maksym Fizer, Vasyl Sidey, Quantum chemical insight on the uranyl benzoates association with cetylpyridinium, J. Radioanal. Nuc. Chem. (2021) https://link.springer.com/article/10.1007/s10967-021-07843-4

7413 Jianyu Zhu, Qiang Li, Xuezhi Yu, et al., Synthesis of hapten, production of monoclonal antibody, and development of immunoassay for ribavirin detection in chicken, Food Sci. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1111/1750-3841.15789 (Multiwfn was not properly cited!)

7414 Peng-Bo Jin, Qian-Cheng Luo, Yuan-Qi Zhai, et al., A Study of Cation-Dependent Inverse Hydrogen Bonds and Magnetic Exchange-Couplings in Lanthanacarborane Complexes, iScience (2021) https://doi.org/10.1016/j.isci.2021.102760

7415 Shideng Yuan, Hua Zhang, Yuxi Wang, et al., Atomistic insights into heterogeneous reaction of hydrogen peroxide on alumina particles: Combining DFT calculation and ReaxFF molecular dynamics simulations, Coll. Surf. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S092777572100933X

7416 Liangjie Wang, Juan Li, Luyao Cheng, et al., Application of hard and soft acid base theory to uncover the destructiveness of Lewis bases to UiO-66 type metal organic frameworks in aqueous solutions, J. Mater. Chem. A (2021) https://pubs.rsc.org/en/content/articlelanding/2021/ta/d1ta02169a

7417 An-jiang Tang, Qi-shan Huan, Shi-yun Tang, et al., Chemical structure stabilities of a SixFy (x ≤ 6, y ≤ 12) series, RSC Adv., 11, 21832 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra03526f

7418 Seema Shukla, Anubha Srivastava, Poonam Tandon, et al., Structural properties of a novel heterocyclic chalcones derivative, (E)-3-(5-methyl furan-2-yl)-1-phenyl prop-2-en-1-one: a spectroscopic and DFT perception, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021011054

7419 Mahdi Abbasi, Ebrahim Nemati-Kande, Enhancing the reactivity of carbon-nanotube for carbon monoxide detection by mono- and co-doping of boron and nitrogen heteroatoms: A DFT and TD-DFT study, J. Phys. Chem. Solids, 158, 110230 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022369721002961

7420 Ke Niu, Feng Yang, Théophile Gaudin, et al., Theoretical Study of Effects of Solvents, Ligands, and Anions on Separation of Trivalent Lanthanides and Actinides, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00657

7421 Qi Sun, Ning Ding, Chaofeng Zhao, et al., Positional isomerism for strengthening intermolecular interactions: Toward monocyclic nitramino oxadiazoles with enhanced densities and energies, Chem. Eng. J., 427, 130912 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721024967

7422 Tarun Chaudhary, Manoj Kumar Chaudhary, Bhawani Datt Joshi, Topological and Reactivity Descriptor of Carisoprodol from DFT and Molecular Docking Approach, J. Inst. Sci. Technol. (2021) https://doi.org/10.3126/jist.v26i1.37828

7423 G. Golding Sheeba, D. Usha, M. Amalanathan, M. Sony Michael Mary, H. MarshanRobert, Molecular structure, vibrational spectroscopic, frontier molecular orbital and natural bond orbital analysis of anti-cancer drug 6-chloro-3- pyridine carbonitrile, Spectrosc. Lett. (2021) https://www.tandfonline.com/doi/full/10.1080/00387010.2021.1932964

7424 Manjusha Prabakaran, Johanan Christian Prasana, Molecular docking studies, natural bond orbital, charge transfer excitation, NLO, ELF, LOL, and drug likeness analysis on Cefixime: a potential anti-bacterial effective, Science Academique (2021) https://scienceacademique.com/molecular-docking-studies-natural-bond-orbital-charge-transfer-excitation-nlo-elf-lol-and-drug-likeness-analysis-on-cefixime-a-potential-anti-bacterial-effective/

7425 Agung B. Pambudi, Arif Priyangga, Djoko Hartanto, Lukman Atmaja, Intramolecular hydrogen bond and vibrational spectroscopic study of cellulose oligosaccharide using density functional theory, AIP Conf. Proceed., 2349, 020046 (2021) https://doi.org/10.1063/5.0054693

7426 Chunyuan Bai, Hongfei Li, Zun Xie, et al., Au12@Au30: Core-Shell Molecule Constituted of an Icosahedron and an Icosidodecahedron, Arxiv (2021) https://arxiv.org/pdf/2106.11550.pdf

7427 Gaber M.Mersal, I.S.Yahia, Hamdy S.El-Sheshtawy, Lone pair Halogen (X2)…π Interactions Stabilizes Molecular Halogens (X2=I2, Br2, Cl2, and F2) on Reduced Graphene Oxide surface: Structural, Solvent Effect and optical properties, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010954

7428 Lingfeng He, Xinzhu Wang, Shuohao Li, et al., Role of Graphite Felt Electrode and Electron Delocalization of Cinnamate Ester in Electrochemical Hydrogenation Reaction, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c02850

7429 Tabish Jadoon, Faizan Ullah, Tariq Mahmood, Khurshid Ayub, Silver cluster decorated graphene nanoflakes for selective and accurate detection of nitroaniline isomers; DFT calculations, Mater. Sci. Semicond. Proc., 134, 106023 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1369800121003693

7430 Hong-Lei Xu, Nikolay V. Tkachenko, Alvaro Muñoz-Castro, et al., [Sn8]6−-Bridged Mixed-Valence ZnI/ZnII in {[K2ZnSn8(ZnMes)]2}4− Inverse Sandwich-Type Cluster Supported by a ZnI−ZnI Bond, Angew. Chem. Int. Ed. (2021) https://onlinelibrary-wiley-com.6wv.top/doi/10.1002/anie.202102578 (Multiwfn was not properly cited!)

7431 Rahul Suresh, V S Anithaa, R Shankar, Vijayakumar Subramaniam, A first principle study of heme molecule as an active adsorbent for halogenated hydrocarbons, J. Mol. Model., 27, 209 (2021) https://link.springer.com/article/10.1007/s00894-021-04821-1

7432 Yanfei Yan, Xu Zhou, Sirui Feng, et al., Direct Current Electricity Generation from Dynamic Polarized Water–Semiconductor Interface, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c02078

7433 Zhendong Li, Yunlin Liu, Xiaomeng Li, et al., Theoretical Investigation of the Nature of π(B≡B)•••M Interaction in Coinage Metal π-Diborene Complexes, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj02744a

7434 Evgenii Titov, On the low-lying electronically excited states of azobenzene dimers: Transition density matrix analysis, Preprints (2021) https://doi.org/10.20944/preprints202106.0498.v1

7435 Manjunatha B, Yadav D. Bodke, Sandeep kumar Jain R, Lohith T.N, Sridhar, Novel Isoxazolone Based Azo Dyes: Synthesis, Characterization, Computational, Solvatochromic UV-Vis Absorption and Biological Studies, J. Mol. Struct., 1244, 130933 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010656

7436 Xiumin Liu, Yutai Qi, Shenhan Pu, et al., Sensing mechanism of a new fluorescent probe for hydrogen sulfide: photoinduced electron transfer and invalidity of excited-state intramolecular proton transfer, RSC Adv., 11, 22214 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra02511b

7437 Alexey S.Kubasov, Evgeniy S. Turishev, Ivan V. Novikov, et al., Theoretical and experimental comparison of the reactivity of the closo-decaborate and closo-dodecaborate anions and their mono-S-substituted derivatives, Polyhedron (2021) https://www.sciencedirect.com/science/article/abs/pii/S0277538721003296

7438 Xiaoli Qin, Jinfeng Zhong, Yonghua Wang, A mutant T1 lipase homology modeling, and its molecular docking and molecular dynamics simulation with fatty acids, J. Biotechnol., 337, 24 (2021) https://www.sciencedirect.com/science/article/abs/pii/S016816562100184X

7439 Fizer M.M., Fizer O.I., Slivka M.V., Kryvoviaz A.O., Sidey V.I., THEORETICAL INVESTIGATION OF CHARGE TRASFER EFFECT IN 3-METHYLTHIO-4-PHENYL-5-PHENYLAMINO-1,2,4-TRIAZOL-1-IUM HEXABROMOTELLURATE, Sci. Bull. Uzhh. Univ. Ser. Chem., 45, 65 (2021) http://visnyk-khim.uzhnu.edu.ua/article/view/235755

7440 Haijie Ben, Yong Liu, Xiao Liu, et al., Diffusion-Controlled Z-Scheme-Steered Charge Separation across PDI/BiOI Heterointerface for Ultraviolet, Visible, and Infrared Light-Driven Photocatalysis, Adv. Funct. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202102315

7441 Hitler Louis, Obieze C. Enudi, Joseph O. Odey, et al., Synthesis, characterization, DFT, and TD-DFT studies of (E)-5-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-diylbis(hydrogen sulfite), SN Appl. Sci., 3, 712 (2021) https://link.springer.com/article/10.1007/s42452-021-04688-0

7442 M. A. Bondarenko, A. S. Novikov, S. A. Adonin, Mononuclear Zn(II) 3,5-Diiodosalicylate Complex with 3-Chloropyridine: Synthesis and Features of Non-Covalent Interactions in the Solid State, Russ. J. Inorg. Chem., 66, 814 (2021) https://link.springer.com/article/10.1134/S0036023621060061

7443 Yan Cao, Afrasyab Khan, Elham Tazikeh-Lemeski, et al., Modeling and simulation of external electric field application for diisopropyl methylphosphonate sensing through B12N12 fullerene, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221015695 (Multiwfn was not properly cited!)

7444 Su Xue, Jipeng Xu, You Han, et al., Solvent−Antisolvent Competitive Interactions Mediate Imidacloprid Polymorphs in Antisolvent Crystallization, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/10.1021/acs.cgd.1c00070

7445 Zongyao Zhou, Dong Guo, Digambar B. Shinde, et al., Precise Sub-Angstrom Ion Separation Using Conjugated Microporous Polymer Membranes, ACS Nano (2021) https://pubs.acs.org/doi/full/10.1021/acsnano.1c03194 (Multiwfn was not properly cited!)

7446 Xiang Chen, Nan Yao, Bo-Shen Zeng, Qiang Zhang, Ion–solvent chemistry in lithium battery electrolytes: From mono-solvent to multi-solvent complexes, Fund. Res. (2021) https://www.sciencedirect.com/science/article/pii/S2667325821001011

7447 Huta Raj Banjade, Deepika, Santanab Giri, et al., Role of Size and Composition on the Design of Superalkalis, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c02817

7448 Ramesh Kheirabadi, Mohammad Vakili, Computational modeling in enhanced CO2 and C2H2 capture on chalcogen atom (Se, Te)-decorated graphene: structural and mechanistic aspects, J. Iran. Chem. Soc. (2021) https://link.springer.com/article/10.1007/s13738-021-02318-5

7449 Min Shao, Muhan Chen, Mei Fan, et al., Microemulsion system constructed with a new cyano-functionalized ionic liquid for the extraction of Pd(II) and preparation of palladium nanoparticles, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621009084

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

7452 Zhixing Wu, Sensen Shi, Guoxiong Zhan, et al., Ionic liquid screening for dichloromethane absorption by multi-scale simulations, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621008972

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, François 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

7509 Obieze C.Enudi, Hitler Louis, Moses M. Edim, et al., Understanding the Aqueous Chemistry of Quinoline and the Diazanaphthalenes: Insight from DFT Study, Heliyon (2021) https://www.sciencedirect.com/science/article/pii/S2405844021016340

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, Rômulo 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

7535 Hong Yang, Qing Zhou, Zhengzou Fang, et al., Carbon nitride of five-membered rings with low optical bandgap for photoelectrochemical biosensing, Chem (2021) https://www.sciencedirect.com/science/article/abs/pii/S2451929421003144

7536 Jiang Li, Qi Su, Huayu Yuan, et al., Photocatalytic degradation of sulfamonomethoxine by mesoporous phosphorus-doped titania under simulated solar light irradiation, Chemosphere, 285, 131553 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521020257

7537 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Rohitash Yadav, Structural and reactivity studies of pravadoline –An ionic liquid, with reference to its wavefunction-relative properties using DFT and MD simulation, J. Mol. Struct., 1245, 131074 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021012059 (Multiwfn was not properly cited!)

7538 Mahnoor Javed, Afifa Farhat, Sobia Jabeen, et al., Optoelectronic properties of naphthalene bis-benzimidazole based derivatives and their photovoltaic applications, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21002310 (Multiwfn was not properly cited!)

7539 Ricardo A. Matute, Alejandro Toro-Labbé, María P. Oyarzún, et al., et al., Mapping Experimental and Theoretical Reactivity Descriptors of Fe macrocyclic complexes deposited on Graphite or on Multi Walled Carbon Nanotubes for the Oxidation of Thiols: Thioglycolic Acid Oxidation, Electrochim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0013468621011956 (Multiwfn was not properly cited!)

7540 Qing Liu, Xiaolei Wang, Jian Zhou, et al., Phosphorus Deficiency Promoted Hydrolysis of Organophosphate Esters in Plants: Mechanisms and Transformation Pathways, Environ. Sci. Technol. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c02396

7541 Xiaobin Liao, Linlu Shen, Zhibin Jiang, et al., NDMA formation during ozonation of metformin: Roles of ozone and hydroxyl radicals, Sci. Total Environ., 796, 149010 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0048969721040821

7542 Ilknur Baldan Isik, Seda Gunesdogdu Sagdinc, Theoretical (Hirshfeld surface, molecular docking, structural, electronic properties, NBO and NLO analyses) and spectroscopic studies of 6-chloro-2-oxindole in monomeric and dimeric forms, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021011133

7543 Chunwei Dong, Ren-Wu Huang, Cailing Chen, et al., [Cu36H10(PET)24(PPh3)6Cl2] Reveals Surface Vacancy Defects in Ligand-Stabilized Metal Nanoclusters, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c03402

7544 Manuel Konrad, Wolfgang Wenzel, CONI-Net: Machine Learning of Separable Intermolecular Force Fields, J. Chem. Theory Comput. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.1c00328

7545 Jesús Roberto Márquez-Gutiérrez, Juan Pablo Mojica-Sánchez, Elizabeth Guadalupe Macias-López, et al., Structure–property relationship of novel supramolecular gels based on coumarins, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj01784e/

7546 Prasenjit Das, Pratim Kumar Chattaraj, Substituent Effects on Electride Characteristics of Mg2(η5-C5H5)2: A Theoretical Study, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c04605

7547 Malose J. Mphahlele, Sizwe J. Zamisa, Tarek M.El-Gogary, Characterization, Hirshfeld Surface Analysis, DFT Study and an In Vitro α-Glucosidase/α-Amylase/Radical Scavenging Profiling of Novel 5-Styryl-2-(4-tolylsulfonamido)chalcones, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021012217

7548 Y. Sheena Mary, Y. Shyma Mary, Rohitash Yadav, et al., MD, DFT Investigations and Inhibition of the Novel SARS- CoV-2 Mainprotease in Three Cocrystals of Hydrochloro- thiazide, Anal. Chem. Lett. (2021) https://www.tandfonline.com/doi/abs/10.1080/22297928.2021.1934538

7549 Jie Zhang, Zhuang Liu, Xiaojie Ju, et al., Fabrication and dye separation performance study of layered Mg/Al hydroxide/polyvinyl alcohol composite membrane CIESC J. (2021) http://www.hgxb.com.cn/CN/10.11949/0438-1157.20210566

7550 Michael G. Taylor, Heather J. Kulik, Mapping the Electronic Structure Origins of Surface-and Chemistry-Dependent Doping Trends in III-V Quantum Dots, Arxiv (2021) https://arxiv.org/ftp/arxiv/papers/2107/2107.04696.pdf

7551 Qi-Kai Kang, Yunzhi Lin, Yuntong Li, et al., Catalytic SNAr Hydroxylation and Alkoxylation of Aryl Fluorides, Angew. Chem. Int. Ed. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202106440

7552 Yan Liang, Xiuhui Zhang, Wenguo Xu, Theoretical Study on the Mechanisms of Catalytic Hydration of Diiodine Trioxide in Marine Regions, E3S Web of Conferences, 290, 01001 (2021) https://www.e3s-conferences.org/articles/e3sconf/pdf/2021/66/e3sconf_icgec2021_01001.pdf

7553 Gaber M. Mersal, I. S. Yahia, Hamdy S. El-Sheshtawy, Tuning Optical and Electronic Properties of Graphene Oxide by Surface Adsorption of Molecular Halogens (X2=I2, Br2, Cl2, and F2) for Light Harvesting, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21002371

7554 Yurong Guo, Yingqian Zhong, Zibo Wu, et al., The hydrogen bond effect on excited state mechanism for 2-isopropyl thioxanone in protic solvents: Experimental and theoretical investigation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221017360 (Multiwfn was not properly cited!)

7555 Miao Yao, Shaohui Liu, Chen Huang, et al., Significantly Improve the photoinitiation Ability of Hydroxyalkyl-Derived Polymerizable α-Hydroxyalkylacetophenone Photoinitiators by Blocking Hyperconjugation, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021003208 (Multiwfn was not properly cited!)

7556 Hichem Sadrik Kettouche, Insights Into The Origin of Selectivity For [2+2]Cycloaddition Step Reaction Involved In TheMechanism of Enantioselective Reduction ofKetones With Borane Catalyzed By A B-MethoxyOxazaborolidine Catalyst Derived From (–)-β-Pinene. A DFT And Combined Topological ELF, NCIAnd QTAIM Study, ResearchSquare (2021) https://doi.org/10.21203/rs.3.rs-643212/v1

7557 Carlos Soloaga Ardiles, Cristian Castro Rodríguez, Theoretical study for determining the type of interactions between a GG block of an alginate chain with metals Cu2+, Mn2+, Ca2+ y Mg2+, Arabian J. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S1878535221003403 (Multiwfn was not properly cited!)

7558 Kei Ota, Rei Kinjo, A Crystalline B4N2 Dewar Benzene as a Building Block for Conjugated B,N-Chains, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c04860

7559 Weiyi Li, Cai-Qin Li, Xiaoyan Zhang, et al., Theoretical insight into dihydrogen activation with β-diketiminato ligand supported Group 13 and 14 elements: mechanism and activity difference, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj02660g/

7560 Mahmoud A. A. Ibrahim, Nayra A. M. Moussa, Mahmoud E. S. Soliman, et al., On the Potentiality of X-T-X3 Compounds (T = C, Si, and Ge, and X = F, Cl, and Br) as Tetrel- and Halogen-Bond Donors, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c03183

7561 Na Liu, Qingzhong Li, Can metal halides be electron donors in σ-hole and π-hole tetrel bonds? Cooperativity with an alkaline-earth bond, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26771

7562 Xiao-Fang Zhang, Cheng-Guo Li, Yong-Mei Chai, Lan-Qin Chai, Antimicrobial activities of cadmium (II) and nickel (II) complexes containing pyridine ring: Investigation of crystallographic, spectroscopic, Hirshfeld surface analysis, and TD/DFT calculations, Appl. Organomet. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6360

7563 Hui-Qing Yang, Zhao-Xu Chen, Theoretical investigation on conversion of CO2 with epoxides to cyclic carbonates by bifunctional metal-salen complexes bearing ionic liquid substsituents, Mol. Catal., 511, 111733 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121003503

7564 Tao Meng, Bo Li, Cong Liu, et al., Surface engineering enables highly reversible lithium-ion storage and durable structure for advanced silicon anode, Cell Rep. Phys. Sci. (2021) https://www.sciencedirect.com/science/article/pii/S2666386421001867

7565 Linrui Ma, Wenqing Lu, Dong Yang, et al., Dithiocarbamate modified glucose as a novel eco-friendly corrosion inhibitor for copper in sodium chloride media, Sustain. Chem. Pharm., 22, 100488 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352554121001157

7566 Xianbang Liu, Yongkang Hu, Yuting Zhou, et al., PPV Nanotube Sensor Arrays for Explosives Identification by Excitation Wavelength Regulation, Macromol. Mater. Eng. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/mame.202100276 (Multiwfn was not properly cited!)

7567 Ziqi Zhao, Jianmin Gao, Qian Du, et al., Effect of Na on the condensation reaction of naphthalene molecules during coal pyrolysis, J. Energy Inst, 98, 313 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1743967121001161

7568 Longbin Ren, Yi Han, Xudong Hou, et al., All Are Aromatic: A 3D Globally Aromatic Cage Containing Five Types of 2D Aromatic Macrocycles, ChemRxiv (2021) https://doi.org/10.33774/chemrxiv-2021-bgdql

7569 Yue Wu, Wenxiang Zhang, Shuhui Chen, et al., Tuning Surface Inductive Electric Field in Microporous Organic Polymers for Xe/Kr Separation, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721028527

7570 Changpei Ouyang, Kajia Wei, Xia Huang, et al., Bifunctional Fe for Induced Graphitization and Catalytic Ozonation Based on a Fe/N-Doped Carbon–Al2O3 Framework: Theoretical Calculations Guided Catalyst Design and Optimization, Environ. Sci. Technol. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c00728

7571 Cui-Mei Li, Di Wu, Xiao Tian, et al., Probing the effect of carbon doping on structures, properties, and stability of magnesium clusters, Theor. Chem. Acc., 140, 111 (2021) https://link.springer.com/article/10.1007/s00214-021-02810-4

7572 Jia-Jun Wang, Xue Chen, Bao-Sheng Zhang, et al., Experimental (X-ray, TGA) and computation (NBO, AIM) studies of Iron(II) complex with thiabendazole and 5-aminoisophthalate, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S002228602101231X

7573 Aysha Fatima, Km. Pooja, Sandhya Savita, et al., Quantum Chemical, experimental spectroscopic, Hirshfeld surface and molecular docking studies of the anti-microbial drug Sulfathiazole, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021012485

7574 Yali Wu, Yuqin Meng, Li Ma, et al., How Does Ti-Doping Affect Hydrogen Storage Properties of MgH2 at Nanosize? Russ. J. Phys. Chem. A, 95, 1424 (2021) https://link.springer.com/article/10.1134/S0036024421070293

7575 Chen Fang, Peng Yang, Yumin Liu, et al., Ultrasound-assisted theophylline polymorphic transformation: Selective polymorph nucleation, molecular mechanism and kinetics analysis, Ultrason. Sonochem., 77, 105675 (2021) https://www.sciencedirect.com/science/article/pii/S1350417721002170

7576 Sara Fallah Ghasemi Gildeh, Hossein Roohi, Morteza Mehrdad, et al., Synthesis and characterization of dicationic and monocationic fluorine-containing DBU based ionic liquids: Experimental and quantum chemical approaches, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021012539

7577 Masafumi Tsuyuki, Yuto Kugaya, Hideto Kanamori, Satoshi Yabushita, Size-Dependent πg + πu Combination Band Intensities of Polyynes C2nH2 (n = 1–9) Analyzed by the Local CCH Bending and the Linear Response Functions, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c04168

7578 Tao Chen, Lingxiao Yu, Zhi Li, et al., Application of terahertz spectroscopy combined with density functional theory to analysis of intermolecular weak interactions for coumarin and 6-methylcoumarin, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521007368

7579 Anhong Cai, Jing Deng, Cheng Ye, et al., Highly efficient removal of DEET by UV-LED irradiation in the presence of iron-containing coagulant, Chemosphere, 286, 131613 (2022) https://www.sciencedirect.com/science/article/pii/S0045653521020853

7580 Yin-Xiang Li, Xue-Mei Dong, Meng-Na Yu, et al., A Bio-Inspired Molecular Design Strategy toward 2D Organic Semiconductor Crystals with Superior Integrated Optoelectronic Properties, Small (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202102060 (Multiwfn was not properly cited!)

7581 Yaroslav Bazeľ, Vasyl Sidey, Maksym Fizer, et al., Palladium determination with a new dye PNBTAN: Structural, UV-VIS, and DFT study, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021012801

7582 Chaoyu Zhao, Siwei Yang, Yaxuan Cheng, et al., Mechanistic Insight into Pd(II)-Catalyzed Late-Stage Nondirected C(sp2)–H Cyanation of Toluene Using the Dual Ligands MPAA and Quinoxaline: A Density Functional Theory Investigation, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c01160

7583 Chen Yang, Lei Chen, Siyuan Chen, et al., Anion–Cation Bonding and Structure–Property Relationships of Three cyclo-Pentazolate Compounds, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00185

7584 Wei Yuan, Cong Wang, Mengjiao Wu, et al., Supramolecular Polymerization of C3-Symmetric, Triphenylene-Cored Aza-Polycyclic Aromatic Hydrocarbons with Excellent and Switchable Circularly Polarized Luminescence Performance, Macromolecules (2021) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.1c00631

7585 Youming Dong, Qiongli Bao, Minling Gao, et al., A novel mechanism study of microplastic and As co-contamination on indica rice (Oryza sativa L.), J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421016599

7586 Jianwen Tian, Muzhou Teng, Mu Song, et al., A feasible molecular engineering for bright Π-conjugation free radical photosensitizers with aggregation-induced emission, Dyes Pigments, 194, 109651 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821005179

7587 Gaber A. M. Mersal, Arafat Toghan, Ibrahim S. Yahia, Hamdy S. El-Sheshtawy, Pyrrole/thiophene π-bridged two triphenylamine electron donor and substituted thiobarbituric electron acceptor for D-π-A-D-featured DSSC applications, J. Chin. Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202100154

7588 Jia Dong, Ze-Hua Gao, Lai-Sheng Wang, The synthesis and characterization of a new diphosphine-protected gold hydride nanocluster, J. Chem. Phys., 155, 034307 (2021) https://aip.scitation.org/doi/full/10.1063/5.0056958

7589 Xinxin Zhao, Peng Zhang, Yaqi Li, et al., Glucose–Lipopeptide Conjugates Reveal the Role of Glucose Modification Position in Complexation and the Potential of Malignant Melanoma Therapy, J. Med. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.1c00805

7590 M. Angeles Alvarez, Melodie Casado-Ruano, M. Esther García, et al., Electronic Structure and Donor Ability of an Unsaturated Triphosphorus-Bridged Dimolybdenum Complex, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c01552

7591 Yuanyuan Shen, Ying Xu, Dapeng Meng, et al., Molecular mechanism and extraction performance evaluation of ionic liquids for extraction process of n-heptane/n-propanol, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621010510

7592 N.Shanmugapriya, V.Balachandran, B.Revathi, et al., Quantum chemical calculation, performance of selective antimicrobial activity using molecular docking analysis, RDG and experimental (FT-IR, FT-Raman) investigation of 4-[{2-[3-(4-chlorophenyl)-5-(4-propan-2-yl) phenyl)-4, 5-dihydro- 1H- pyrazol-1-yl]-4-oxo-1, 3- thiazol-5(4H)-ylidene} methyl] benzonitrile, Heliyon (2021) https://www.sciencedirect.com/science/article/pii/S2405844021017370

7593 Jae Moon Lee, Jeong Min Park, Hyun Kyu Lee, et al., Synergistic effects of photoinduced electron transfer and heavy atom effect based on BODIPY for efficient triplet photosensitizers, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821005283

7594 Hong Wang, Yingying Yang, Liusong Chen, et al., The stacking induced organic room temperature phosphorescence: a compact weak interaction mechanism, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S000926142100587X

7595 Zhihan Tong, Juan Meng, Shi Liu, et al., Room temperature dissolving cellulose with a metal salt hydrate-based deep eutectic solvent, Carbohyd. Polym. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0144861721008602

7596 E.S. Fatemi, M. Solimannejad, The Electronic Response of Pristine, Si, and Al-doped B12N12 Nanocage to an Ecstasy Drug: A DFT Study, Phys. Chem. Res, 9, 623 (2021) https://www.physchemres.org/article_133969_9d2ab015ade8beefa097b4a4159edb72.pdf

7597 Liangliang Wang, Junjie Ding, Li Pan, et al., Quantum chemical descriptors in quantitative structure–activity relationship models and their applications, Chemometr. Intell. Lab. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169743921001520

7598 M Aravinthraj, F Liakath Ali Khan, P Sakthimani, J Udayaseelan, Visualizing Non-Covalent interactions between Propylamine and 2-Chlorobenzyl alcohol in Benzene: Theoretical and Dielectric relaxation studies, J. Phys.: Conf. Ser., 1964, 032004 (2021) https://iopscience.iop.org/article/10.1088/1742-6596/1964/3/032004

7599 Bing Wang, Carlota Bozal-Ginesta, RuiQing Zhang, et al., A supramolecular H12SubPcB-OPhCOPh/TiO2 Z-scheme hybrid assembled via dimeric concave-ligand π-interaction for visible photocatalytic oxidation of tetracycline, Appl. Catal. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337321006767

7600 Feng-Yi Zhang, Hong-Liang Xu, Zhong-Min Su, First Principle Calculation of Nonlinear Optical Response of (D/L)-Alanine in Chiral Carbon Nanotube, Carbon (2021) https://www.sciencedirect.com/science/article/abs/pii/S0008622321007259

7601 Yu-He Xu, Nikolay V. Tkachenko, Ivan A. Popov, et al., Ternary aromatic and anti-aromatic clusters derived from the hypho species [Sn2Sb5]3−, Nat. Commun., 12, 4465 (2021) https://www.nature.com/articles/s41467-021-24706-4

7602 Fei Pan, Lei Zhao, Shengbao Cai, et al., Prediction and evaluation of the 3D structure of Macadamia integrifolia antimicrobial protein 2 (MiAMP2) and its interaction with palmitoleic acid or oleic acid: An integrated computational approach, Food Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0308814621016836

7603 Ting-Ting Huang, Zhong-Hui Wang, Ying-Jie Li, et al., Novel tetra-arm chemosensor supply “collaboration effect” for highly sensitive fluorescent and colorimetric sensing of L-Arg, Dyes Pigments, 194, 109658 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821005246

7604 Xueyan Dong, Jucai Yang, Mazhar Amjad Gilani, Theoretical exploration of global minima, magnetism, structural stability and growth pattern of holmium-doped silicon HoSin0/− (n = 10–18) nanoclusters, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26776

7605 Fei Luo, Xinglong Liu, Shuo Chen, et al., Comprehensive Evaluation of a Deep Eutectic Solvent Based CO2 Capture Process through Experiment and Simulation, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c02722

7606 Sarvarbek Salohiddinov, Arumugam Vignesh, Zilong Li, et al., Cationic iridium (III) complexes bearing fluorinated Ar-BIAN ligands: Synthesis, structure, electronic, and electrochemical properties., J. Organomet. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022328X21003235

7607 Sohrab Fallah, Hassan Hadadzadeh, Hossein Farrokhpour, et al., Enhancement of photocatalytic oxidation of benzyl alcohol by edge-functionalized modified carbon nitride: A DFT evaluation, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S101060302100321X

7608 Fernando Steffler. Roberto L.A. Haiduke, Investigating the electronic excitations in Polyoxoniobates: (Nb6O19)8−, (Nb10O28)6− and (XNb12O40)Y with (X=As, P, Si, Ge) and (Y=15- and 16-), J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021012862

7609 Mahyar Rezvani, Mohammad Astaraki, Atyeh Rahmanzadeh, Masoud Darvish Ganji, Theoretical assessments on the interaction between amino acids and g‒Mg3N2 monolayer: dispersion corrected DFT and DFT-MD simulations, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp02891j

7610 Milovan Stojanović, Jovana Aleksić, Marija Baranac-Stojanović, Singlet/Triplet State Anti/Aromaticity of CyclopentadienylCation: Sensitivity to Substituent Effect, Chemistry, 3, 765 (2021) https://www.mdpi.com/2624-8549/3/3/55/htm

7611 P. Prabukanthan, V. Bhakyajothi, M. Saravana Kumar, et al., Synthesis, spectroscopic analysis and DFT studies of N-(2-methyl-5-nitro-phenyl)benzamide organic single crystal, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021013028

7612 Fang Wan, Zhimeng Hao, Shuai Wang, et al., A Universal Compensation Strategy to Anchor Polar Organic Molecules in Bilayered Hydrated Vanadates for Promoting Aqueous Zinc-Ion Storage, Adv. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.202102701

7613 Inamuddin, Mohd Imran Ahamed, Rajender Boddula, Mashallah Rezakazemi, FUNDAMENTALS OF SOLAR CELL DESIGN, John Wiley & Sons,Inc. (2021) https://books.google.com.hk/books?hl=zh-CN&lr=&id=48E5EAAAQBAJ&oi=fnd&pg=PA169&dq=multiwfn&ots=bVcOHN4hyh&sig=y7wYAhKHtp2_IIpgTTN6zmFnkpk&redir_esc=y&hl=zh-CN&sourceid=cndr#v=onepage&q=multiwfn&f=false

7614 Baoyou Liu, Jie Tian, Investigation of Glycolic Acid Natural Deep Eutectic Solvents with Strong Proton Donors for Ammonia Capture and Separation, Ind. Eng. Chem. Res. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.1c01456

7615 Yonggang Yang, Yang Liu, Kai Jiang, Yufang Liu, Fluorescent detection mechanism of CO-releasing molecule-3: Competition of inter-/intra-molecular hydrogen bonds, Spectrochim. Acta A, 263, 120227 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521008040

7616 D. Rajaniverma, D. Jagadeeswara Rao, P. V. Prasanna Kumar, et al., Characterization of Structure-Property Relations and Second Harmonic Generation of 6-Methoxy-2-Naphthaldehyde, Polycycl. Aromat. Comp. (2021) https://www.tandfonline.com/doi/abs/10.1080/10406638.2021.1956553

7617 Manjunatha B, Yadav D. Bodke, Nagaraja O, et al., Coumarin-Benzothiazole Based Azo Dyes: Synthesis, Characterization, Computational, Photophysical and Biological Studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021013004

7618 Jamelah S.Al-Otaibi, Y.Sheena Mary, Y.Shyma Mary, Renjith Thomas, Evidence of cluster formation of croconic acid with Ag, Au and Cu cages, enhancement of electronic properties and Raman activity, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521008106

7619 Hengwei Zhanga, Wenzhi Lia, Yuxi Wang, et al., Solvation effect on the ESIPT mechanism of nitrile-substituted ortho-hydroxy-2-phenyl-oxazolines, RSC Adv., 11, 25795 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra04033b

7620 Xiao Huang, Yuuichi Orimoto, Yuriko Aoki, Theoretical Analysis of Properties of Ground and Excited States for Photodissociation of the C–O Bond in Polycarbonates, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c03074

7621 Steve Scheiner, Dissection of the Origin of π-Holes and the Noncovalent Bonds in Which They Engage, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c05431

7622 Eric D. Kalkman, John F. Hartwig, Direct Observation of Diastereomeric α-C-Bound Enolates during Enantioselective α-Arylations: Synthesis, Characterization, and Reactivity of Arylpalladium Fluorooxindole Complexes, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c05346

7623 Shaopu Li, Yong Kang, Effect of PO43- on the polymerization of polyferric phosphatic sulfate and its flocculation characteristics for different simulated dye wastewater, Sep. Purif. Technol., 276, 119373 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621010820

7624 Shideng Yuan, Shasha Liu, Xueyu Wang, et al., Atomistic Insights into Uptake of Hydrogen Peroxide by TiO2 Particles as a Function of Humidity, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221018213

7625 Shanshan Ma, Meishan Wang, Yanli Liu, et al., Rovibrational spectroscopic constants and anharmonic force fields of CH3AsH2 and CH2AsH3: an ab inito study, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S000926142100600X

7626 Yujing Xing, Zhihua Liu, Bing Li, et al., The contrastive study of two thiophene-derived symmetrical Schiff bases as fluorescence sensors for Ga3+ detection, Sens. Actuat. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S0925400521010650

7627 Youming Dong, Minling Gao, Weiwen Qiu, Zhengguo Song, , The influence of humic and fulvic acids on polytetrafluoroethylene-adsorbed arsenic: a mechanistic study, Environ. Sci. Pollut. R. (2021) https://link.springer.com/article/10.1007/s11356-021-15376-2

7628 Yongbing Shen, Mengxing Cui, Shinya Takaishi, et al., S = ½ Heterospin Frustration in a Metal Fullerene-Bonded Semiconductive Antiferromagnet, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-701194/v1_covered.pdf?c=1627064396

7629 Sai Shi, Biao Ma, Fude Sun, et al., Theaflavin binds to a druggable pocket of TMEM16A channel and inhibits lung adenocarcinoma cell Viability, J. Biol. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S0021925821008188

7630 Lemin Mao, Jinya Li, Siqi Zhang, et al., Introducing thiophene and benzothiadiazole groups in triphenylamine-based organic dyes with rigidly fused π-bridge to design high-efficiency solar cells: A theoretical investigation, Sol. Energy, 225, 323 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0038092X21005934

7631 Zhubin Hu, Zhenrong Sun, Haitao Sun, Simulation of Negative Ion Photoelectron Spectroscopy Using a Nuclear Ensemble Approach: Implications from a Nuclear Vibration Effect, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c04246

7632 Cen Sun, Xiaolin Wei, Running Kang, et al., Intrinsic sodium occurrence in Zhundong coal: Experimental observations and molecular modeling, Fuel, 305, 121491 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121013703

7633 Meng Cheng, Fengting Li, Zhikun Wang, et al., New valve-free organosilica nanocontainer for active anticorrosion of polymer coatings, Compos. Part B-Eng., 224, 109185 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1359836821005631

7634 Xiaoyan Ding, Xin Song, Xing Chen, et al., Degradation and mechanism of hexafluoropropylene oxide dimer acid by thermally activated persulfate in aqueous solutions, Chemosphere, 286, 131720 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0045653521021925

7635 Yi Wu, Fubin Pei, Shasha Feng, et al., Simultaneous determination of riboflavin and chloramphenicol by MoS2 nanosheets decorated three-dimensional porous carbon: Reaction mechanism insights by computational simulation, Colloid. Surface A, 628, 127291 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0927775721011602

7636 Jing Ma, Jian Zhao, Dong-Xia Zhao, Proton transfer reaction of the formamide and its derivatives characterized via the Kohn–Sham potential, Comput. Theor. Chem., 1204, 113385 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21002437

7637 Jamelah S. Al-Otaibi, Y. Sheena Mary, Shiji Fazil, et al., Modeling the structure and reactivity landscapes of a pyrazole-ammonium ionic derivative using wavefunction-dependent characteristics and screening for potential anti-inflammatory activity, J. Biomol. Struct. Dyn. (2021) https://www.tandfonline.com/doi/abs/10.1080/07391102.2021.1957020 (Multiwfn was not properly cited!)

7638 Tiantian Liu, Kang Lv, Xiaoguang Bao, Computational Investigations on the Transition-Metal-Catalyzed Cross-Coupling of Enynones with Diazo Compounds, Top. Catal. (2021) https://link.springer.com/article/10.1007/s11244-021-01484-3

7639 Elias M. Neeman, Juan Ramón Avilés Moreno, Thérèse Huet, Gas-phase hydration of nopinone: the interplay between theoretical methods and experiments unveils the conformational landscape, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp02717d

7640 Michal Michalski, Slawomir Berski, Understanding the molecular mechanism of the chlorine atom transfer between ammonia and hypochlorous acid with electron localisation function (ELF), Mol. Phys. (2021) https://www.tandfonline.com/doi/full/10.1080/00268976.2021.1961035

7641 He Bian, Fang Wang, Shuguo Wu, et al., A DFT Study on the Mechanism of Catalytic Oxidation Desulfurization Over Ti-MWW Zeolite, J. Clust. Sci. (2021) https://link.springer.com/article/10.1007/s10876-021-02134-0

7642 Saeedeh Askarian, S. Ali Beyramabadi, Farzad Badmasti, et al., Synthesis, characterization and in vitro evaluation of cytotoxicity and antibacterial properties of vanadyl complexes of the pyridoxal Schiff bases, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021013193 (Multiwfn was not properly cited!)

7643 Shiqing Huang, Yedong Wang, Chubin Hu, Xiaoyu Yan, Nucleophilic Activation of Sulfur Hexafluoride by N-Heterocyclic Carbenes and N-Heterocyclic Olefins: A Computational Study, Chem. Asian J. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.202100770

7644 Xue Dong, Chen Chen, Zhong-hua Cui, et al., Tuning structural preference of negatively charged B16 by ionically or covalently interacting with alkali and coinage metals, Chem. Phys., 550, 111315 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0301010421002263

7645 Jiulong Li, Xu Ji, Chang Li, et al., Solubility measurement and thermodynamic correlation of (2,4-dichlorophenoxy)acetic acid in fifteen pure solvents, J. Chem. Thermodyn. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0021961421002032

7646 Yin Qian, Wan-Wan Yao, Dong-Sheng Shao, et al., Two Ongoing Magnetic Transitions Originating from Spin-Peierls Dimerization and Cation Orientation Transformation in an S = 1/2 Spin Chain System, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c04863

7647 Faiqa Khaliq, Khurshid Ayub, Tariq Mahmood, et al., First example of lanthanum as dopant on Al12N12 and Al12P12 nanocages for improved electronic and nonlinear optical properties with high stability, Mat. Sci. Semicon. Proc., 135, 106122 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1369800121004637

7648 Liuhua Mu, Minglei Wang, Fangling Jiang, et al., Boosting Photo-Fenton reactions by amidoxime chelated Ferrous iron (Fe(III)) catalyst for highly efficient pollutant control, Appl. Catal. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337321007001

7649 Bin Hu, Wen-luan Xie, Yang Li, et al., Hydroxyl-Assisted Hydrogen Transfer Interaction in Lignin Pyrolysis: An Extended Concerted Interaction Mechanism, Energ. Fuel. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.1c01606

7650 Nivedita Acharjee, Haydar A. Mohammad-Salim, Mrinmoy Chakraborty, Unveiling [3 + 2] cycloaddition reactions of benzonitrile oxide and diphenyl diazomethane to cyclopentene and norbornene: a molecular electron density theory perspective, Theor. Chem. Acc., 140, 113 (2021) https://link.springer.com/article/10.1007/s00214-021-02811-3

7651 Wagner E. Richter, Leonardo J. Duarte, Roy E. Bruns, Are “GAPT Charges” Really Just Charges? J. Chem. Inf. Model. (2021) https://pubs.acs.org/doi/full/10.1021/acs.jcim.1c00165

7652 Monu Morwal, Binod Kumar Oram, Biman Bandyopadhyay, A unified cost effective method for construction of reliable potential energy surfaces for H2S and H2O clusters, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01544c

7653 B. Gassoumi, M. Echabaane, F.E. Ben Mohamed, et al., Azo-methoxy-calix[4]arene complexes with metal cations for chemical sensor applications: Characterization, QTAIM analyses and dispersion-corrected DFT- computations, Spectrochim. Acta A, 264, 120242 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521008192

7654 N. N. Chipanina, L. P. Oznobikhina, M. V. Sigalov, et al., Electron and Proton Donating Ability of the Pyrrolyl and Diazolyl Derivatives of Cycloalkanones, Russ. J. Gen. Chem., 91, 991 (2021) https://link.springer.com/article/10.1134/S1070363221060050

7655 Jingran Zhang, Yan Jia, Xinyi Xing, et al., A novel lysosome-localized fluorescent probe with aggregation-induced emission without alkalinizing effect, SmartMat (2021) https://onlinelibrary.wiley.com/doi/full/10.1002/smm2.1054

7656 Chen Guo, Chong Wang, Stability and Hydrogen Storage Properties of Mx-B6H6 Complexes (M = Y–Mo, Ru–Ag, x = 1–2), ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c03363

7657 Louis-Charl C. Coetzee, Alfred J.Muller, Adedapo S.Adeyinka, et al., Synthesis, characterisation and DFT studies of [3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl](phenyl)methanone derivatives, Results in Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2211715621000709

7658 GABRIEL MODERNELL ZANOTTO, ESTUDO FOTOFÍSICO E FOTOQUÍMICO DA DEGRADAÇÃO DO DICLOFENACO POR MÉTODOS DE ESTRUTURA ELETRÔNICA, Dissertation of UNIVERSIDADE FEDERAL DO RIO GRANDE DO SUL (2021) https://www.lume.ufrgs.br/bitstream/handle/10183/224860/001129234.pdf

7659 Kai Wu, Jinrong Yan, Xiaojing Wang, et al., Efficient synthesis of bepotastine and cloperastine intermediates using engineered alcohol dehydrogenase with a hydrophobic pocket, Appl. Microbiol. Biotechnol. (2021) https://link.springer.com/article/10.1007/s00253-021-11413-9

7660 Mahmoud A. A. Ibrahim, Al-shimaa S. M. Rady, Mahmoud E. S. Soliman, et al., π-hole interactions of group III–VI elements with π-systems and Lewis bases: a comparative study, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01817-8

7661 Shihao Sun, Baonan Jia, Lihong Han, et al., Influence of Ring Structures on Optical Absorption of Trivalent Ytterbium in Yb-Doped Silica Fiber, J. Lumin. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231321004865

7662 Dongbo Zhao, Meng Li, Xin He, et al., A Density Functional Theory Study of Confined Noble Gas Dimers in Fullerene Molecules, in Chemical Reactivity in Confined Systems: Theory, Modelling and Applications (2021) https://books.google.ru/books?hl=zh-CN&lr=&id=dQM7EAAAQBAJ&oi=fnd&pg=PA225&dq=multiwfn&ots=kzQ_h8dS3Z&sig=nQ4Luy09mXGV-l6fTBgLZD6J_A8&redir_esc=y#v=onepage&q&f=false

7663 Yanshan Wang, Yingjin Song, Ning Li, et al., Tunable active sites on biogas digestate derived biochar for sulfanilamide degradation by peroxymonosulfate activation, J. Harzard. Mater., 421, 126794 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0304389421017611 (Multiwfn was not properly cited!)

7664 Meera Cheviri, Senthilkumar Lakshmipathi, Nitrogen-Doped Buckybowls as Potential Scaffold Material for Lithium-Sulfur Battery: A DFT Study, Electrocatal. (2021) https://link.springer.com/article/10.1007/s12678-021-00678-3

7665 Lorena Martínez, Nicolás Veiga, Carla Bazzicalupi, et al., Exchange coupling in a thiocyanato-bridged copper(II) chain: Computational approach to magnetostructural correlations, Polyhedron, 208, 115406 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0277538721003880

7666 Tingou Yan, Chen Yang, Jinchao Ma, et al., Intramolecular integration of multiple heterocyclic skeletons for energetic materials with enhanced energy & safety, Chem. Eng. J., 428, 131400 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894721029818

7667 Jerry O. Adeyemi, Gbemisola M. Saibu, Lukman O. Olasunkanmi, et al., Synthesis, computational and biological studies of alkyltin(IV) N-methyl-N-hydroxyethyl dithiocarbamate complexes, Heliyon (2021) https://www.sciencedirect.com/science/article/pii/S2405844021017965

7668 Aysha Fatima, Ghazala Khanum, Sandhya Savita, et al., Quantum computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on sulfanilic acid: An anti-bacterial drug, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221018742

7669 Cidan Lv, Xiangxiang Meng, Min Wang, et al., Mechanism and Selectivity of Cyclopropanation of 3-Alkenyl-oxindoles with Sulfoxonium Ylides Catalyzed by a Chiral N,N′-Dioxide–Mg(II) Complex, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c01199

7670 Xin-Yu Pang, Hang Zhou, Huan Yao, Wei Jiang, Naphthobox: a selective molecular box for planar aromatic cations, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo00819f/

7671 Ajmeera Ramesh, Ravider Pawar, Perugu Shyam, Allikayala Ramachandraiah, Synthesis, DFT calculations and biological activity of a new Schiff base of 4-aminoantipyrine and its Co(II), Ni(II), Cu(II) and Zn(II) complexes and crystal structure of the Schiff base, Res. Chem. Intermediat. (2021) https://link.springer.com/article/10.1007/s11164-021-04552-1

7672 Madhuri D. Prabhu, Jayashree Tonannavar, J. Tonannavar, Multiple-H-bonded-zwitterionic tetramer structure for L-(+)-2-Chlorophenylglycine, as investigated by UV, IR and Raman spectroscopy and electronic structure calculations, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021013478

7673 Misbah Asif, Hasnain Sajid, Naveen Kosar, Tariq Mahmood, Effect of fluorination on the adsorption properties of aromatic heterocycles toward methyl halides: A quantum chemical study, Comput. Theor. Chem., 1204, 113394 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21002528

7674 E. Chamorro, P. Perez, Chemical Reactivity Within the Spin-Polarized Framework of Density Functional Theory, in Chemical Reactivity in Confined Systems: Theory, Modelling and Applications (2021) https://books.google.ru/books?hl=zh-CN&lr=&id=dQM7EAAAQBAJ&oi=fnd&pg=PA135&dq=multiwfn&ots=kzQ_h8dS3Z&sig=vRlpsqD-a3miYIzShd_kXneoHWQ&redir_esc=y#v=onepage&q&f=false

7675 Tianyun Jin, Pinglin Li, Cili Wang, et al., Two new spongian diterpene derivatives from the aquaculture sponge Spongia officinalis Linnaeus, 1759, Nat. Prod. Res. (2021) https://www.tandfonline.com/doi/abs/10.1080/14786419.2021.1961137

7676 Yaping Tao, Mingzhu Su, Zhixia Duan, et al., Structural and physical properties of trichloroethylene under an external electric field, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4269

7677 Christos Deligkaris, Evan Millam, Edmir O. Wade, et al., Physico-chemical properties of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) diazonium ion: a theoretical investigation, RSC Adv., 11, 26750 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra04343a

7678 Bicheng Zhang, Jiaqi Wen, Yuze Zhang, et al., Design a novel type of excess electron compounds with large nonlinear optical responses using group 12 elements (Zn, Cd and Hg), J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321001741

7679 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Intermolecular Interactions Between Serine and C60, C59Si, and C59Ge: A DFT Study, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-770749/v1_covered.pdf?c=1628091753

7680 Mu-Zhen Li, Fei-Yan Li, Qun Zhang, et al., Theoretical Verification of Intermolecular Hydrogen Bond Induced Thermally Activated Delayed Fluorescence in SOBF-Ome, Chin. Phys. B (2021) https://iopscience.iop.org/article/10.1088/1674-1056/ac1b91/meta

7681 Zirui Wang, Guoxiang Zhao, Weiyin Yan, et al., Tin Metal Cluster Compounds as New Third-Order Nonlinear Optical Materials by Computational Study, J. Phys. Chem. Lett., 12, 7537 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c02104

7682 Pingli Lv, Zhe Han, Yaqi Chu, Hairui Ji, A cosolvent pretreatment: effect of solvent–water on enzymatic hydrolysis of glucan, lignin structure, and dynamics, Cellulose (2021) https://link.springer.com/article/10.1007/s10570-021-04121-0

7683 Long Su, Jichao Sun, Feng Ding, et al., Molecular insight into the reversible dispersion and aggregation of graphene utilizing photo-responsive surfactants, Appl. Surf. Sci., 567, 150840 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169433221019024

7684 Y. Ravi Kumar, Kalim Deshmukh, M. Mohamed Naseer Ali, et al., Structure, morphology and modelling studies of polyvinylalcohol nanocomposites reinforced with nickel oxide nanoparticles and graphene quantum dots, Environ. Res. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0013935121011361

7685 N.Elangovan, S.Sowrirajan, Synthesis, single crystal (XRD), Hirshfeld surface analysis, computational study (DFT) and molecular docking studies of (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-(pyrimidine)-2-yl) benzenesulfonamide, Heliyon (2021) https://doi.org/10.1016/j.heliyon.2021.e07724

7686 Ya-Jie Li, Wei-Rong Cui, Qiao-Qiao Jiang, A general design approach toward covalent organic frameworks for highly efficient electrochemiluminescence, Nat. Commun., 12, 4735 (2021) https://www.nature.com/articles/s41467-021-25013-8& (Multiwfn was not properly cited!)

7687 Rika Tandiana, Nguyen-Thi Van-Oanh, Carine Clavaguéra, Interaction between organic molecules and a gold nanoparticle: a quantum chemical topological analysis, Theor. Chem. Acc., 140, 118 (2021) https://link.springer.com/article/10.1007/s00214-021-02821-1

7688 Saba Zahid, Alvina Rasool, Rao Aqil Shehzad, et al., Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications, J. Mol. Model., 27, 237 (2021) https://link.springer.com/article/10.1007/s00894-021-04867-1

7689 Lara I. Teodoro, Sophia A. Bellia, Matthias Zeller, Patrick C. Hillesheim, Examining the Interactions of a Thermally Robust Task-Specific Phosphonium-based Ionic Compound, Chem. Data. Collect. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2405830021001142

7690 Xu Chen, Xingyu Ouyang, Jiayi Li, Yi-Lei Zhao, Natural Syringyl Mediators Accelerate Laccase-Catalyzed β-O-4 Cleavage and Cα-Oxidation of a Guaiacyl Model Substrate via an Aggregation Mechanism, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c02501

7691 Jovica Nešić, Ilija N. Cvijetić, Jovica Bogdanov, Aleksandar Marinković, Synthesis and Characterization of Azido Esters as Green Energetic Plasticizers, Propell. Explos. Pyrot. (2021) https://onlinelibrary.wiley.com/toc/15214087/0/0

7692 Zhifeng Ma, Naoki Nakatani, Masahiko Hada, Insights into the electronic structure and mechanism of norcarane hydroxylation by OxoMn(V) porphyrin complexes: A density functional theory study, J. Comput. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26715

7693 Yajie Zhu, Yan Ding, Dongxu Tian, et al., Theoretical design and preparation research of molecularly imprinted polymers for steviol glycosides, J. Mol. Model., 27, 238 (2021) https://link.springer.com/article/10.1007/s00894-021-04819-9

7694 Anyao Jiao, Hai Zhang, Lei Luo, et al., DFT study on the interactions between HCN and NO over char, Combust. Flame, 234 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0010218021003680

7695 Li Wang, Sheng-Hui Chen, Di He, Size Dependence of [n]Cycloparaphenylenes (n = 9−20)-Relationship between Aromaticity and Third-Order Nonlinear Optical Properties, J. Phys. Chem. C (2021) https://dx.doi.org/10.1021/acs.jpcc.0c00896

7696 Ke Zhu, Jingkun Wu, Ruiqing Fan, et al., Selective adsorption and detection of p-arsanilic acid on MOF-on-MOF heterostructure induced by nitrogen-rich self-assembly template, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721030643

7697 ЧЕРАНЁВА Анна Михайловна, Involvement of organobromine compounds in the formation of halogen bonds bromo-bromide ligand, Bachelor dissertation of Saint Petersburg State University (2021) https://dspace.spbu.ru/bitstream/11701/32467/2/VKR_Ceraneva.pdf

7698 Yan Huang, Le-Wu Zhan, Qian Zhang, et al., Theoretical research on cage-like furazan-based energetic compounds and its derivatives, J. Mol. Model., 27, 243 (2021) https://link.springer.com/article/10.1007/s00894-021-04849-3

7699 Xiaoyang Liu, C.Heath Turner, Computational Study of the Electrostatic Potential and Charges of Multivalent Ionic Liquid Molecules, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221019140

7700 Wu-Ji Lai, Cheng-piao Tian, Jia-Hao Lu, et al., Insights into solvent, spectroscopic and pharmacological properties of rhynchophylline and isorhynchophylline: Experimental, DFT, MD and docking, J. Mol. Liq., 340, 117208 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221019322 (Multiwfn was not properly cited!)

7701 Vaska Petakova, Miroslava Nedyalkova, Joanna Stoycheva, The Interplay between Diradical Character and Stability in Organic Molecules, Symmetry, 13, 1448 (2021) https://www.mdpi.com/2073-8994/13/8/1448/htm

7702 A. M. Kulakova, M. G. Khrenova, Relationship Between Matrix Metalloproteinase-2 Inhibition Constants With APP-IP Oligopeptide and Its Mutant Forms and Electronic Binding Descriptors, Russ. J. Phys. Chem. B, 15, 394 (2021) https://link.springer.com/article/10.1134/S1990793121030246

7703 Min Zhou, Yicheng Xu, Yongliang Cui, et al., Search for Global Minimum Structures of P+2n+1(n = 1–15) Using xTB-Based Basin-Hopping Algorithm, Front. Chem. (2021) https://www.frontiersin.org/articles/10.3389/fchem.2021.694156/full

7704 Xiao-Qin Lu, Hai-Gang Lu, Si-Dian Li, et al., Metal-centered monocyclic carbon wheel clusters with record coordination numbers in planar species, RSC Adv., 11, 27193 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra05367a

7705 Ting Wan, Lixia Zhou, Ke Gong, et al., Molecular Insights into the separation mechanism of imidazole-based ionic liquid supported membranes, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221018973

7706 Dalal Z. Husein, Reda Hassanien, Mona Khamis, Cadmium oxide nanoparticles/graphene composite: synthesis, theoretical insights into reactivity and adsorption study, RSC Adv., 11, 27027 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra04754j

7707 Louis-Charl Cloete Coetzee, Adedapo Adeyinka, Nomampondo Magwa, A Theoretical Investigation of Decorated NovelTriazoles as DSSCs in PV Devices, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-758446/v1_covered.pdf?c=1628522731 (Multiwfn was not properly cited!)

7708 Bing Liu, Yongzhong Jia, Zezheng Zhang, et al., Separation of lithium isotopes by crown ether-room temperature ionic liquid-anisole friendly solvent system, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221019310

7709 Xin Gao, Juan Chen, Huinan Che, et al., Rationally constructing of a novel composite photocatalyst with multi charge transfer channels for highly efficient sulfamethoxazole elimination: Mechanism, degradation pathway and DFT calculation, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721031661

7710 Wanqiang Liu, Qian Liu, Chongchen Xiang, et al., Theoretical exploration of optoelectronic performance of PM6:Y6 series-based organic solar cells, Surf. Interf., 26, 101385 (2021) https://www.sciencedirect.com/science/article/pii/S2468023021004624

7711 Jian Liu, Zongqiu Li, Mengwei Wang, et al., Solid-liquid phase equilibrium of N, N'-Diphenyl thiourea (DPTU) in twelve pure solvents: Solubility determination, correlation, molecular simulation and thermodynamic analysis, J. Chem. Thermodyn. (2021) https://www.sciencedirect.com/science/article/pii/S0021961421002196

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

7713 Yifu Chen, Zewei Chang, Jiaxing Zhang, Junbo Gong, Bending for Better: Flexible Organic Single Crystals with Controllable Curvature and Curvature-Related Conductivity for Customized Electronic Devices, Angew. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202108441

7714 Rui Wang, Jia Wang, Yu Zhu, et al., A Covalent-Like Feature of Intermolecular Hydrogen Bonding in Energetic Molecules 3,6-Dihydrazino-s-tetrazine (DHT), Adv. Theory Simulat. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202100179

7715 Ranjit Bag, Sourav Gayen, Stutee Mohapatra, et al., Planar triple-decker and capped octahedral clusters of group-6 transition metals, J. Organomet. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S0022328X21003442

7716 Yatao Zou, Pengpeng Teng, Weidong Xu, et al., Manipulating crystallization dynamics through chelating molecules for bright perovskite emitters, Nat. Commun., 12, 4831 (2021) https://www.nature.com/articles/s41467-021-25092-7 (Multiwfn was not properly cited!)

7717 Valentina Ferraro, Roberto Sole, Marco Bortoluzzi, et al., Tris-isocyanide copper(I) complex enabling copper azide-alkyne cycloaddition in neat conditions, Appl. Oragnomet. Chem. (2021) https://onlinelibrary.wiley.com/doi/full/10.1002/aoc.6401

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

7719 Oksana Fizer, Mykhajlo Filep, Valerii Pantyo, et al., Structural Study and Antibacterial Activity of Cetylpyridinium Dodecyl Sulfate Ion Pair, Biointerf. Res. Appl. Chem., 12, 3501 (2022) https://biointerfaceresearch.com/wp-content/uploads/2021/08/20695837123.35013512.pdf

7720 А.А. Пышкин, Э.М.Хамитов, С.П. Иванов, КОНФОРМАЦИОННЫЙ АНАЛИЗ И ОЦЕНКА ЭЛЕКТРОСТАТИЧЕСКОГО ПОТЕНЦИАЛА5-(1-ПЕНТИЛ-4-МЕТИЛ-1,2,3-ТРИАЗОЛ-4-ИЛ)-6-МЕТИЛУРАЦИЛА, Вестник Башкирского университета, 26, 321 (2021) http://bulletin-bsu.com/arch/files/2021/2/08_6222_Pyshkin_321-326_v2.pdf

7721 Yan Li, Zhilin Li, Zhiqiang Zhang, Mechanism and regio- and stereoselectivity in NHC-catalyzed reaction of 2-bromoenals with β-ketoamides, Mol. Catal., 513, 111790 (2021) https://www.sciencedirect.com/science/article/pii/S2468823121004077

7722 Jiabin Huang, Xiaoqing Wu, Qifeng Hou, et al., Molecular Orbital Insight into the Near-Threshold Photoionization Cross Sections of Monocyclic Substituted Aromatic Compounds, Energy Fuels (2021) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.1c01867

7723 Yunjian Cao, Lingling Wang, Ziqi Liu, et al., Theoretical study on the sensing mechanism of chalcone-based fluorescence probe for detecting hydrogen sulfide and biothiols, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj03052c/

7724 Osvaldo Yañez, Rodrigo Báez-Grez, Diego Inostroza, et al., Kick–Fukui: A Fukui Function-Guided Method for Molecular Structure Prediction, J. Chem. Inf. Model. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.1c00605

7725 Yongqi Zhao, Jinxiao Dou, Aoran We, et al., Highly efficient and reversible low-concentration SO2 absorption in flue gas using novel phosphonium-based deep eutectic solvents with different substituents, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221019528

7726 Sheng-Jie Lu, Evolution of the structural and electronic properties, and dynamical fluxionality of B2Gen−/0 (n = 3–12) clusters: emergence of B2 unit endohedral pentagonal structure and aromaticity at n = 10, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1966112

7727 Fang Yong, Junxia Yang, Zhaomin Wei, et al., Catalyzed Stereo-selective Hydrogenation of Ynamides to Give Enamines: Ethanol as a Hydrogen Donor, J. Organomet. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S0022328X21003454

7728 M. Vimala, S. Stella Mary, R. Ramalakshmi, et al., Computational prediction of polar and non-polar solvent effect on the electronic property of N-BOC- Piperidine-4-Carboxylic acid, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221019462

7729 Xin He, Meng Li, Donghai Yu, et al., Conformational changes for porphyrinoid derivatives: an information-theoretic approach study, Theor. Chem. Acc., 140, 123 (2021) https://link.springer.com/article/10.1007/s00214-021-02824-y

7730 Chunlin Xu, Chuang Yao, Shaohui Zheng, Effects of lateral-chain thiophene fluorination on morphology and chargetransport of BDT-T based small molecule donors: A study with multiscale simulations, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/6113c8c742d1652b633ddf79

7731 Guocui Wu, Wenjia Kong, Yue Gao, et al., Removal of chloramphenicol by sulfide-modified nanoscale zero-valent iron activated persulfate: Performance, salt resistance, and reaction mechanisms, Chemosphere (2021) https://www.sciencedirect.com/science/article/pii/S0045653521023481 (Multiwfn was not properly cited!)

7732 Jing Ding, Qingwei Gao, Bingxin Cui, et al., Solar-assisted electrooxidation process for enhanced degradation of bisphenol A: Performance and Mechanism, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/pii/S1383586621011758

7733 Zhenkang Wang, Haoqing Ji, Luozeng Zhou, et al., All-Liquid-Phase Reaction Mechanism Enabling Cryogenic Li–S Batteries, ACS Nano (2021) https://pubs.acs.org/doi/abs/10.1021/acsnano.1c05875

7734 Maria G. Khrenova, Fedor D. Mulashkin, Alexander V. Nemukhin, Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/61151439d800ad76b144bf44

7735 Ranjini Sarkar, Tarun Kumar Kundu, Density functional theory-based analyses on selective gas separation by β-PVDF-supported ionic liquid membranes, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/pii/S1093326321001753

7736 Sabir Ali Siddique, Muhammad Arshad, Sabiha Naveeda, et al., Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study, RSC Adv., 11, 27570 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra04529f

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

7738 Zhihao Zhou, Qingquan Qiu, Yanxing Zhao, et al., Calculations and analyses of molecular features and properties of nitrogen / carbon tetrafluoride mixture, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21002693

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

7744 Jun Zhang, Tian Lu, Efficient Evaluation of Electrostatic Potential with Computerized Optimized Code, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/Content/ArticleLanding/2021/CP/D1CP02805G

7745 Chaima Daghar, Noureddine Issaoui, Houda Marouani, et al., Molecular structure, spectroscopy, quantum chemical and antibacterial activity investigations of 2-methylbenzylammonium perchlorate, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S002228602101440X

7746 Mrinal Kanti Dash, Subhra Das, Santanab Giri, et al., Comprehensive in silico study on Lithiated Triazine isomers and its H2 storage efficiency, J. Indian Chem. Soc. (2021) https://www.sciencedirect.com/science/article/pii/S0019452221001345

7747 Hai Zhang, Xu-Feng Zang, Yan-Ping Hong, Zhen-E. Chen, Theoretical and photovoltaic investigations of 1,3,5-triazine-based photosensitizers achieving highly efficient DSSCs, Synthetic Met., 280, 116882 (2021) https://www.sciencedirect.com/science/article/pii/S0379677921001880

7748 S. Chithra, G. Mani, M. Kumar, et al., Anti microbial activity, Molecular Profiling, Electronic properties and Molecular docking investigations of 5–[1-hydroxy–2–(isopropylamino)ethyl] benzene– 1,3– diol, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021014289

7749 Shunsaku Yasumura, Taihei Ueda, Hajime Ide, et al., Local structure and NO adsorption/desorption property of Pd2+ cations at different paired Al sites in CHA zeolite, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02668b/

7750 Gaber A. M. Mersal, Hamdy S. El-Sheshtawy, I.S. Yahia, Khaleel I. Assaf, Enhanced Adsorption of CO2 on Cellulose and Chitosan Surface by H2O Co-Adsorption, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21002711

7751 Chong Wang, Chen Guo, Conversion of dinitrogen to ammonia by rhenium doped graphyne, Int. J. Hydrogen Energ. (2021) https://www.sciencedirect.com/science/article/pii/S0360319921029116

7752 G. Bharathy, Johanan Christian Prasana, S. Muthu, Evaluation of electronic and biological interactions between N-[4-(Ethylsulfamoyl)phenyl]acetamide and some polar liquids (IEFPCM solvation model) with Fukui function and molecular docking analysis, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221019954

7753 Nabi Javadi, Mojtaba Rezaeian, Hossein Fakhraian, The conglomerate crystal formation of methoxetamine salts in the presence of some organic achiral anions: a theoretical approach, Supramol. Chem. (2021) https://www.tandfonline.com/doi/full/10.1080/10610278.2021.1961259

7754 Zibo Wu, Mengqi Wang, Yurong Guo, et al., Nonadiabatic Dynamics Mechanism of Chalcone Analogue Sunscreen FPPO-HBr: Excited State Intramolecular Proton Transfer Followed by Conformation Twisting, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c05809

7755 Zhong-Quan Wang, Yi-Rong Liu, Chun-Yu Wang, et al., The nucleation mechanism of succinic acid involved sulfuric acid - dimethylamine in new particle formation, Atmos. Environ. (2021) https://www.sciencedirect.com/science/article/pii/S1352231021005057

7756 Naila Naeem, Tahreem Tahir, Muhammad Ans, et al., Molecular engineering strategy of naphthalimide based small donor molecules for high-performance organic solar cells, Comput. Theor. Chem., 1204, 113416 (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21002747

7757 Umer Yaqoob, Sidra Rafiq, Shafiq-ur Rehman, et al., Designing and Comparative Analysis of 3D Subphthalocyanines Based Non-Fullerene Acceptor Molecules as an Efficient Material for Organic Solar Cells, Optik (2021) https://www.sciencedirect.com/science/article/pii/S0030402621014273

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

7759 Ding-Qiu Dai, Li Song, Yu Liang, et al., Heteroleptic cuprous complexes of a diimine MePBO ligand and their structure influence on phosphorescent color: Syntheses, structure characterizations, properties and TD-DFT calculations, J. Inorg. Gen. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/zaac.202100114

7760 Hadi Kargar, Mehdi Fallah-Mehrjardi, Reza Behjatmanesh-Ardakani, et al., Synthesis, spectral characterization, SC-XRD, HSA, DFT and catalytic activity of a dioxidomolybdenum complex with aminosalicyl-hydrazone Schiff base ligand: An experimental and theoretical approach, Polyhedron, 208, 115428 (2021) https://www.sciencedirect.com/science/article/pii/S0277538721004101

7761 Agustina Bongioanni, Matías I. Sancho, María S. Bueno, et al., Binary systems of albendazole desmotropes with amino-acids: experimental and theoretical studies, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221020067

7762 Said Tighadouini, Othmane Roby, Salma Mortada, et al., Crystal structure, physicochemical, DFT, optical, keto-enol tautomerization, docking, and anti-diabetic studies of (Z)-pyrazol β-keto-enol derivative, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S002228602101437X

7763 Taoufik Rohand, Hicham Ben EL Ayouchia, Hafid Achtak, et al., Design, synthesis, DFT calculations, molecular docking and antimicrobial activities of novel cobalt, chromium metal complexes of heterocyclic moiety-based 1,3,4-oxadiazole derivatives, J. Biomol. Struct. Dyn. (2021) https://www.tandfonline.com/doi/abs/10.1080/07391102.2021.1965031

7764 Arafat Md Yasir, Jie Ma, Xiaoxue Ouyang, et al., Effects of selected functional groups on nanoplastics transport in saturated media under diethylhexyl phthalate co-contamination conditions, Chemosphere (2021) https://www.sciencedirect.com/science/article/pii/S0045653521024371

7765 Yanyun Zhao, Xueli Cheng, Isomerization energies and surface electrostatic potential analyses on nitriles and isocyanides, J. Mol. Model., 27, 257 (2021) https://link.springer.com/article/10.1007/s00894-021-04870-6

7766 Mohamed A. Zakariax, Mohammed Alazmi, Kanubhai D. Katariya, et al., Mesomorphic Behaviour and DFT Insight of Arylidene Schiff Base Liquid Crystals and Their Pyridine Impact Investigation, Crystals, 11, 978 (2021) https://www.mdpi.com/2073-4352/11/8/978

7767 Yaoyang Liu, Sheng Liu, Zhibin Liu, et al., A comparative study on the coordination of diglycolamide isomers with Nd(III): extraction, third phase formation, structure, and computational studies, RSC Adv., 11, 27969 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra04222j

7768 Andleeb Mehmood, Xiaowei Xu, Waseem Raza, et al., Computational study of the copolymerization mechanism of ethylene with methyl 2-acetamidoacrylate catalyzed by phosphine-sulfonate palladium complexes, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj02698d/

7769 Shuzhi Hu, Liwen Wang, Xianzhi Yuan, et al., Viologen-Decorated TEMPO for Neutral Aqueous Organic Redox Flow Batteries, Energy Mater. Adv. (2021) https://downloads.spj.sciencemag.org/energymatadv/2021/9795237.pdf

7770 Tingting Zhu, Ping Ning, Influence mechanism of supports for the adsorption and dissociation of H2O and toluene in toluene steam reforming, Appl. Surf. Sci., 569, 151008 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169433221020651

7771 Yu-Shu Han, Shuhao An, Jialin Dai, et al., Defect-Engineering of Anionic Porous Aromatic Frameworks for Ammonia Capture, ACS Appl. Polym. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsapm.1c00589

7772 Oliver Loveday, Jorge Echeverría, Methyl groups as widespread Lewis bases in noncovalent interactions, Nat. Commun., 12, 5030 (2021) https://www.nature.com/articles/s41467-021-25314-y

7773 Yuchen Bai, Hui Jiang, Yingjie Zhang, et a., Hydrophobic Moiety of Capsaicinoids Haptens Enhancing Antibody Performance in Immunoassay: Evidence from Computational Chemistry and Molecular Recognition, J. Agric. Food Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.1c03657

7774 Xiao Wu, Dongdong Kang, Nan Liu, et al., Microstructure manipulation in PVDF/SMA/MWCNTs ultrafiltration membranes: Effects of hydrogen bonding and crystallization during the membrane formation, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/pii/S1383586621012314

7775 Linna Liang, Ye Zhong, Yiqiang Xu, et al., Cyanoborohydride (CBH)-based hypergolic coordination compounds for versatile fuels, Chem. Eng. J., 426, 131866 (2021) https://www.sciencedirect.com/science/article/pii/S1385894721034434

7776 Valerii V. Karpov, Aleksandra M. Puzyk, Peter M. Tolstoy, Elena Yu. Tupikina, Hydration of selenolate moiety: Ab initio investigation of properties of OH⋯Se(-) hydrogen bonds in CH3Se(-)⋯(H2O)n clusters, J. Comput. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26733

7777 Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Royoji Sahara, Yoshiuki Kawazoe, Intermolecular interactions in microhydrated ribonucleoside and deoxyribonucleoside: A computational study, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21002802

7778 Saheed A.Ganiyu, Oluwole Ajumobi, Abdulkadir Tanimu, et al., Mechanistic insights into the ultra-deep desulfurization of liquid fuel on date-seed derived hierarchical porous carbon, Surf. Interf. (2021) https://www.sciencedirect.com/science/article/pii/S2468023021004909

7779 H.S. Nagendra Prasad, A.P. Ananda, T.N. Lohith, et al., Design, Synthesis, Molecular docking and DFT computational insight on the structure of Piperazine sulfynol derivatives as a new antibacterial contender against superbugs MRSA, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021014629

7780 Haozhong Wu, Ganggang Li, Juanjuan Luo, et al., Tunable Intramolecular Charge Transfer Effect on Diphenylpyrazine-Based Linear Derivatives and Their Expected Performance in Blue Emitters, Adv. Opt. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202101085

7781 Hang Yao, Lei Ni, Peihong Wu, et al., Thermal hazard and pyrolysis mechanism of tetrazolo[1,5-a]pyridine by TG, DSC, ARC, TG-MS and DFT methods, J. Anal. Appl. Pyrol., 159, 105299 (2021) https://www.sciencedirect.com/science/article/pii/S0165237021002850

7782 Tímea Benkó, Dávid Lukács, Krisztina Frey, et al., Redox-inactive metal single-site molecular complexes: a new generation of electrocatalysts for oxygen evolution? Catal. Sci. Technol. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cy/d1cy01087e/

7783 Jerónimo Laiolo, Priscila Ailin Lanza, Oscar Parravicini, et al., Structure activity relationships and the binding mode of quinolinone-pyrimidine hybrids as reversal agents of multidrug resistance mediated by P-gp, Sci. Rep., 11, 16856 (2021) https://www.nature.com/articles/s41598-021-96226-6

7784 B. Queen Sheeba, M. Sony Michael Mary, M. Amalanathan, C. Besky Job, Structural and vibrational spectral investigation on the identification of Non-Linear Optical properties and wave function analyses (electrostatic potential, electron localisation function, localised orbital locator) of 3-Ethoxy Salicilaldehyde, Mol. Simulat. (2021) https://www.tandfonline.com/doi/abs/10.1080/08927022.2021.1962862

7785 Liying Song, Xuan Meng, Jinfeng Zhao, et al., Effects of azole rings with different chalcogen atoms on ESIPT behavior for benzochalcogenazolyl-substituted hydroxyfluorenes, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/pii/S1386142521008738 (Multiwfn as not properly cited!)

7786 Barbara Bankiewicz, Stephan Kupfer, Piotr Matczak, Tuning the metal–ligand bond in the σ-complexes of stannylenes and azabenzenes, J. Comput. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26741

7787 Bhavya Nelligere Revanna, Mahendra Madegowda, Dithiane Based Boronic Acid as a Carbohydrate Sensor in an Aqueous Solution at pH 7.5: Theoretical and Experimental Approach, J. Fluoresc. (2021) https://link.springer.com/article/10.1007/s10895-021-02791-4

7788 Taisuke Matsuno, Seiya Terasaki, Kanako Kogashi, et al., A hybrid molecular peapod of sp2- and sp3-nanocarbons enabling ultrafast terahertz rotations, Nat. Commun., 12, 5062 (2021) https://www.nature.com/articles/s41467-021-25358-0

7789 Chun-Xiao Jiang, Bo Yu, Ya-Mei Miao, et al., Indole Alkaloids from a Soil-Derived Clonostachys rosea, J. Nat. Prod. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jnatprod.1c00457

7790 S.Sarala, S.K. Geetha, S.Muthu, Ahmad Irfan, Probing Solvent effect and strong and weak interactions in 2-Nitrophenyl-hydrazine using Independent Gradient Model and Hirshfeld from Wave function calculation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221020699

7791 Ishfaq A. Bhat, Rahul Soman, Brijesh Chandra, et al., 10,15-Bis(ethoxycarbonyl)-5-(4-methoxycarbonylphenyl) B(III)subchlorin: A photosensitizer with high singlet oxygen producing efficiency, J. Porphyr. Phthalocrya. (2021) https://www.worldscientific.com/doi/abs/10.1142/S1088424621501005

7792 Xueliang Li, Xiaoyu Zhang, Jianzhong Chen, et al., The mechanical properties and creep behavior of epoxy polymer under the marine environment: A molecular dynamics investigation, Mater. Today Commun., 28, 102737 (2021) https://www.sciencedirect.com/science/article/pii/S2352492821007285 (Multiwfn was not properly cited!)

7793 Elizabeth A. Recker, David Hardy, Grace I. Anderson, et al., Covalently linked hydrogen bond donors: The other side of molecular frustration in deep eutectic solvents, J. Chem. Phys., 155, 084502 (2021) https://aip.scitation.org/doi/full/10.1063/5.0058165

7794 Dongbo Zhao, Xin He, Meng Li, et al., Density functional theory studies of boron clusters with exotic properties in bonding, aromaticity and reactivity, Phys. Chem. Chem. Phys., (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02516c/

7795 Zhen Cheng, Zhen-qi Zhang, Qing Ma, et al., A potential insensitive-highly-energetic material through conjugation-promoted N-oxidation strategy, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721035695

7796 Mingna Zheng, Yanwei Li, Weiliang Dong, et al., Computational Biotransformation of Polyethylene Terephthalate by Depolymerase: A QM/MM Approach, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421019853

7797 Hao-Ran Wang, Chong Zhang, Cheng-Guo Sun, et al., Theoretical design of high-nitrogen energetic molecules: Performance prediction of pentazole-based derivatives, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-825139/v1/e477251f-e9d0-45cc-af05-3ae9a6bda5db.pdf?c=1630011169

7798 D.V.Bogdanovich, A.I.Tsar'kova, I.K.Petrushenko, Hydrogen Physisorption on BNC Heterostructures: A Systematic Theoretical Study, J. Nano- Electro. Phys., 13, 04026 (2021) https://jnep.sumdu.edu.ua/download/numbers/2021/4/articles/jnep_04026.pdf

7799 Jingwen Yuan, Yingxiang Zhai, Keliang Wan, Sustainable afterglow materials from lignin inspired by wood phosphorescence, Cell Rep. Phys. Sci. (2021) https://www.sciencedirect.com/science/article/pii/S2666386421002538

7800 Chenggang Li, Yingqi Cui, Hao Tian, et al., Systematic investigation of geometric structures and electronic properties of lithium doped magnesium clusters, Comput. Mater. Sci., 200, 110800 (2021) https://www.sciencedirect.com/science/article/pii/S0927025621005279

7801 Eyad A. Younes, Maryam F. Abdollahi, Anas J. Rasras, Yuming Zhao, Joint experimental and computational studies of a cyanomethylcarbamoyl-bridged pyrene–dinitrobenzene molecular ensemble, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015027

7802 G. Vijayakumari, N. Iyandurai, S. Muthu, et al., Structural, spectral, electronic and optical investigations of D-(-)-alpha-Phenylglycine: protease kinase inhibitor, Spectrosc. Lett. (2021) https://www.tandfonline.com/doi/abs/10.1080/00387010.2021.1966474

7803 Suyang Li, Yingxin Sun, Sheng Han, Qianggen Li, A Theoretical Investigation on the Hydrodesulfurization Mechanism of Hydrogenated Thiophene Over Cu-mo Modi, ResearchSquare (2021) https://doi.org/10.21203/rs.3.rs-785978/v1

7804 Soumia Mekahlia, Tahar Douadi, Chitosan–ZnO nanocomposite from a circular economy perspective: in situ cotton-used fabric recycling and the nanocomposite recovering, Polym. Bull. (2021) https://link.springer.com/article/10.1007/s00289-021-03859-8

7805 Xing Gao, Iram Hassan, Yutao Peng, et al., Behaviors and influencing factors of the heavy metals adsorption onto microplastics: A review, J. Clean. Prod., 319, 128777 (2021) https://www.sciencedirect.com/science/article/pii/S0959652621029759 (Multiwfn was not properly cited!)

7806 P. Wu, L. Zhou, S. Xia, L. Yu, Synthesis of luminescent cocrystals based on fluor­an­thene and the analysis of weak inter­actions and photophysical properties, Acta Cryst., C77, 551 (2021) https://scripts.iucr.org/cgi-bin/paper?dg3020

7807 Tian Lu, Zeyu Liu, Qinxue Chen, Comment on "18 and 12 – Member carbon rings (cyclo[n]carbons) – A density functional study", Mat. Sci. Eng. B-Adv., 273, 115425 (2021) DOI: 10.1016/j.mseb.2021.115425

7808 Zilin Meng, Zikai Liu, Jiaxuan Fan, et al., Perfluoro octanoic acid-modified magnetic hyperbranched polyamideamine as a sorbent for the extraction of fluorine-containing pesticides from water samples, J. Sep. Sci. (2021) https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/jssc.202100502

7809 Tian Lu, Simple, reliable, and universal metrics of molecular planarity, 27, 263 (2021) https://link.springer.com/article/10.1007/s00894-021-04884-0

7810 Runze Liu, Fangjian Shang, Ying Xiong, et al., A combined experimental and theoretical investigation on the excited state dynamics of 2,4,6-trinitrotoluene (TNT) in DMSO solvent, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp01782a/

7811 S. Sarala, S. K. Geetha, S. Muthu, Ahmad Irfan, Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives, J. Mol. Model., 27, 266 (2021) https://link.springer.com/article/10.1007/s00894-021-04877-z

7812 Adnan Ali Khan, Imran Muhammad, Rashid Ahmad, Iftikhar Ahmad, Penta graphene: a superior anode material for Mg-ion batteries with high specific theoretical capacity, Ionics (2021) https://link.springer.com/article/10.1007/s11581-021-04239-y

7813 Zexiu An, Jianfei Sun, Qiong Mei, et al., Unravelling the effects of complexation of transition metal ions on the hydroxylation of catechol over the whole pH region, J. Environ. Sci., 115, 392 (2022) https://www.sciencedirect.com/science/article/pii/S1001074221003156

7814 Zhengran Wang, Qiao Zhou, Bifa Cao, et al., Theoretical study on the mechanism for the ESDPT process of asymmetric Schiff base ligand, Chin. Phys. B (2021) https://iopscience.iop.org/article/10.1088/1674-1056/ac21c2/meta (Multiwfn was not properly cited!)

7815 Shuguo An, Aiyou Hao, Pengyao Xing, Halogen Bonding Mediated Hierarchical Supramolecular Chirality, ACS Nano (2021) https://pubs.acs.org/doi/abs/10.1021/acsnano.1c06178

7816 Xintian Zhao, Gerui Pei, Song Xu, et al., Endohedral group-14-element clusters TM@E9 (TM = Co, Ni, Cu; E = Ge, Sn, Pb) and their low-dimensional nanostructures: A first-principles study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02915k/

7817 Fan Yang, Linlin Yang, Longchang Xu, et al., 3D-printed smartphone-based device for fluorimetric diagnosis of ketosis by acetone-responsive dye marker and red emissive carbon dots, Microchim. Acta, 188, 306 (2021) https://link.springer.com/article/10.1007/s00604-021-04965-0

7818 Mhamad Chrayteh, Ecaterina Burevschi, Donatella Loru, et al., Disentangling the complex network of non-covalent interactions in fenchone hydrates via rotational spectroscopy and quantum chemistry, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02995a/

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

7820 Mitra Sanie, Ehsan Zahedi, Seyed Hosein Ghorbania, Ahmad Seif, Insights into the kinetics and molecular mechanism of the Newman–Kwart rearrangement, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj02966e/

7821 Zhi-Hao Ma, Xian-Yong Wei, Juan Gui, et al., Selective Enrichment of Carbazole from an Anthracene Slag by Extraction: Experiment and Simulation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221021061

7822 Aditi Roy, Ranjoy Das, Debadrita Roy, et al., Encapsulated hydroxychloroquine and chloroquine into cyclic oligosaccharides are the potential therapeutics for COVID-19: insights from first-principles calculations, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S002228602101499X?via%3Dihub

7823 Hong Huang, Dong-Xia Zhao, Zhong-Zhi Yang, Theoretical study of enantioenriched aminohydroxylation of styrene catalyzed by an engineered hemoprotein, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4280

7824 Kono H. Lemke, Structure and solvation dynamics of the hydroxide ion in ice-like water clusters: a CCSD(T) and car–parrinello molecular dynamics study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02524d/

7825 Rabia Nazir, Junaid Yaqoob, Muhammad Usman Khan, et al., An effective strategy for tuning nonlinear optical response of N-atom functionalized corannulene by alkali metals doping: First theoretical insight, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21002887 (Multiwfn was not properly cited!)

7826 Wei Fan, Yi Han, Xuhui Wang, et al., Expanded Kekulenes, J. Am. Chem. Soc., 143, 13908 (2021) https://pubs.acs.org/doi/10.1021/jacs.1c06757

7827 Md Al Mamunur Rashid, Kyusang Ahn, Jonggu Jeon Methodolog, et al., Quantum Mechanical/Molecular Mechanical Approach for the Simulation of UV-Vis Absorption Spectra of π-Conjugated Oligomers, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221021309

7828 Peng Liu, Bing Hu, Yu Li, et al., Double-Regiodetermining-Stages Mechanistic Model Explaining the Regioselectivity of Pd-Catalyzed Hydroaminocarbonylation of Alkenes with Carbon Monoxide and Ammonium Chloride, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c01672

7829 Jia Deng, Xiang Zhan, Feng Wu, et al., Fast dechlorination of trichloroethylene by a bimetallic Fe(OH)2/Ni composite, Sep. Purif. Technol., 278, 119597 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621013058

7830 Chunmei Feng, Lin Cheng, Huiyan Ma, et al., Unraveling the Mechanism of Aerobic Alcohol Oxidation by a Cu/pytl-β-Cyclodextrin/TEMPO Catalytic System under Air in Neat Water, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c01504

7831 Guanjie Wang, Min Zhang, Yezhi Guan, et al., Desymmetrization of Cyclic 1,3-Diketones under N-Heterocyclic Carbene Organocatalysis: Access to Organofluorines with Multiple Stereogenic Centers, Research, 2021, 9867915 (2021) https://doi.org/10.34133/2021/9867915

7832 Yongpan Tian, Wenwen Chen, Chengcheng Wang, et al., Computational study for the electrophilic reactivity prediction of crown ethers, J. Mol. Liq., 341, 117418 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221021425

7833 Hua Qiang, Mingzhu Xia, Fengyun Wang, et al., The highly specific detection and mechanism of Cu-MOF-74 fluorescent probe to Amino trimethylene phosphonic acid: experimental study and theoretical calculation of quantum chemistry, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221021668

7834 C. Dabora Vincy, J. D. Deephlin Tarika, X.D. Divya Dexlin, et al., Exploring the Antibacterial Activity of 1, 2 Diaminoethane Hexanedionic Acid by Spectroscopic, Electronic, ELF, LOL, RDG Analysis and Molecular Docking Studies using DFT method, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015167

7835 Jie Zhu, Dejian Shen, Jingjing Xie, et al., Mechanism of urea decomposition catalyzed by Sporosarcina pasteurii urease based on quantum chemical calculations, Mol. Simulat. (2021) https://www.tandfonline.com/doi/abs/10.1080/08927022.2021.1970156

7836 Z. Büyükmumcu, F. Selampinar, Revisiting UF6, NpF6 and PuF6 for Bonding and Molecular Surface Analysis within Density Functional Theory: Comparative Study at Different Theory Levels with the Same Basis Set, Polyhedron (2021) https://www.sciencedirect.com/science/article/pii/S0277538721004344

7837 Amlan Jyoti Kalita, Shahnaz Sultana Rohman, Chayanika Kashyap, et al., Boron-Boron Quadruple Bond in Li3B2- and Li4B2 Clusters, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp03664e/ (Multiwfn was not properly cited!)

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!)

7839 Yao Li, Xiaoyong Yu, Xin Chen, et al., Underlying mechanisms for the impacts of molecular structures and water chemistry on the enrichment of poly/perfluoroalkyl substances in aqueous aerosol, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/pii/S0048969721050786

7840 Qiuping Guan, Hailong Wang, Xueye Wang, Theoretical research on molecular motors based on 4,5-diazafluorenyl coordination motifs, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4277

7841 Xuan Ji, Xiaomei Liu, Muzi Li, et al., Study of the Redox Potentials of Benzoquinone and Its Derivatives by Combining Electrochemistry and Computational Chemistry, J. Chem. Educ. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jchemed.1c00136

7842 P.M.Fasila, Ameen Rahana, A.R. Biju, Theoretical investigation of energetic performance and impact sensitivities of nitro and trinitromethyl substituted ozonides of ethylene and cyclopentene, Comput. Theor. Chem., 1205, 113425 (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21002838

7843 Qin Huang, Ping Yu, Li-Hua He, et al., Mononuclear Copper(I) Complexes Bearing 1,3-Bis(diphenylphosphino)propane and Functional 6-Cyano-2,2′-bipyridine Ligands, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015301

7844 Guojun Zhou, Qiqiong Ren, Maxim S. Molokeev, et al., Unraveling the Ultrafast Self-assembly and Photoluminescence in Zero-Dimensional Mn2+-Based Halides with Narrow-Band Green Emissions, ACS Appl. Electron. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaelm.1c00606

7845 Xiumin Liu, Yi Wang, Yuxi Wang, et al., Solvent effect on the excited-state intramolecular double proton transfer of 1,3-bis(2-pyridylimino)-4,7-dihydroxyisoindole, Photochem. Photobiol. Sci. (2021) https://link.springer.com/article/10.1007/s43630-021-00091-1

7846 Himadri S. Karmakar, Chandan Kumar, Neha Rani Kumar, et al., Polycyclic Arene-Fused Selenophenes via Site Selective Selenocyclization of Arylethynyl Substituted Polycyclic Arenes, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c00689

7847 Fang Wang, Xiaolin Sun, Jianan Zan, et al., Terahertz spectra and weak intermolecular interactions of nucleosides or nucleoside drugs, Spectrochim. Acta A, 265, 120344 (2021) https://www.sciencedirect.com/science/article/pii/S1386142521009215

7848 Olatunde P. Olademehin, Thomas L. Ellington, Kevin L. Shuford, Toward Quantum Confinement in Graphitic Carbon Nitride-Based Polymeric Monolayers, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c04597

7849 İskender Muz, Fahrettin Göktaş, Mustafa Kurban, A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene, Phys. E, 135, 114950 (2022) https://www.sciencedirect.com/science/article/pii/S1386947721003209

7850 Hanan A.Al-Ghulikah, Aamal A.Al-Mutairi, Hanan M.Hassan, et al., Reactivity properties and adsorption behavior of a triazole derivative – DFT and MD simulation studies, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221021632

7851 Yuanyuan Wang, Ziqi Hu, Wangqiang Shen, et al., Capturing a Tetratomic Nitrogen Ring cyclo-N4 inside an Aza[ 82 ]fullerene, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-816416/v1/197397a4-dfe2-4ed7-a216-4e96382910b1.pdf?c=1630431380

7852 Do Hyeon Kim, Adem H. Kulahlioglu, Hae Wook Han, et al., Tunable Optical Absorption of Graphene Quantum Dots with Transition Metal Adatom, 2021 IEEE 21st International Conference on Nanotechnology (NANO) (2021) https://ieeexplore.ieee.org/abstract/document/9514357

7853 Saravanapriya Arumugam, Abiram Angamuthu, Praveena Gopalan, Molecular Insights on the Dihydrogen Bond Properties of Metal Borohydride Complexes upon Ammoniation, ECS J. Solid State Sc. (2021) https://iopscience.iop.org/article/10.1149/2162-8777/ac232a/meta

7854 Gang Sun, Xin-Hui Wang, Jing Li, et al., Effect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization, Sci. Rep. 11, 17686 (2021) https://www.nature.com/articles/s41598-021-97229-z

7855 Qian Wang, Zhen Wu, Penghua Qin, et al., Photoregulated Morphological Transformation of Spiropyran Derivatives Achieving the Tunability of Interfacial Hydrophilicity, Langmuir (2021) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.1c02053

7856 Ali Saberinasab, Heidar Raissi, Hassan Hashemzadeh, Molecular insight into the role of polyethylene glycol and cholesterol on the performance of graphene-based nanomaterials in Blood-brain barrier delivery, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S016773222102170X

7857 Aihua Cheng, Rui Wang, Zheng Liu, et al., Charge “Skin Behavior” of Gold Superatoms, J. Phys. Chem. Lett., 12, 8713 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c02439

7858 Ke Duan, Yunhui Zhu, Zhang Liu, et al., A Wide-Bandgap, High-Mobility Electron-Transporting Material Containing a 9,9′-Spirobithioxanthene Skeleton, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721037943

7859 Hongbin Zhan, Hengwei Zhang, Yi Wang, et al., Exploring the relationship between the “ON-OFF” mechanism of fluorescent probes and intramolecular charge transfer properties, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/pii/S1386142521009161

7860 Mengchen Zhang, Peishan Li, Mingjie Li, et al., Controlling assembly behaviors of laminar GO membranes in organic solvents by altering GO-solvent interactions, J. Membrane Sci. (2021) https://www.sciencedirect.com/science/article/pii/S0376738821007857 (Multiwfn was not properly cited!)

7861 Manish Kumar Tripathi, Venkatnarayan Ramanathan, Conformational stability and structural analysis of methanethiol clusters: a revisit, RSC Adv. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/RA/D1RA04900C

7862 Lijuan Wang, Jian-Hong Dai, Yan Song, The substituent effect on the photophysical and charge transport property of the non-planar dibenzo[a,m]rubicenes, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj03308e

7863 Lei Liu, Bingqing Sun, Ran Ding, Yueyuan Mao, Role of the Weak Interactions during the 2,4,6-Trinitrophenol Detecting Process of a Fluorescein-Based Sensor, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c05600

7864 Mohsen Doust Mohammadi, Hewa Y. Abdullah, George Biskos, Somnath Bhowmick, Effect of Al- and Ga-doping on the adsorption of H2SiCl2 onto the outer surface of boron nitride nanotube: a DFT study, Comptes Rendus. Chimie, 24, 291 (2021) https://comptes-rendus.academie-sciences.fr/chimie/item/CRCHIM_2021__24_2_291_0/

7865 Min Liu, Xun Han, Zhong Huang, et al., Construction Strategies for High-nitrogen M8N60 Complexes with High Detonation Heat and Controllable Stability, Polyhedron (2021) https://www.sciencedirect.com/science/article/pii/S0277538721004332

7866 Guang-Bin Shen, Li Xie, Yun-Xia Wang, et al., Quantitative Estimation of the Hydrogen-Atom-Donating Ability of 4-Substituted Hantzsch Ester Radical Cations, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c03872

7867 Qingtang Yuan, Yanmin Yu, Zhicheng Sun, Xufeng Song, Enhancing the Photoelectric Properties of Zinc Porphyrin Dyes by Introducing Five-Membered Heterocyclic Rings into the Electron Donor: A Density Functional Theory and Time-Dependent Density Functional Theory Study, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c03635

7868 Marco V. Velarde-Salcedo, Joel Sánchez-Badillo, Marco Gallo, Jorge López-Lemus, Excess chemical potential of thiophene in [C4MIM] [BF4, Cl, Br, CH3COO] ionic liquids, determined by molecular simulations, RSC Adv., 11, 29394 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra04615b

7869 Júlia Barabás, Piero Ferrari, Vladimir Kaydashev, et al., The effect of size, charge state and composition on the binding of propene to yttrium-doped gold clusters, RSC Adv., 11, 29186 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra03262c

7870 Jie Xue, Jingyi Xu, Jiajun Ren, et al., Intermolecular charge-transfer aggregates enable high-efficiency near-infrared emissions by nonadiabatic coupling suppression, Sci. China Chem. (2021) https://link.springer.com/article/10.1007/s11426-021-1096-8

7871 Qinxue Yang, Ying Yan, Xiaofang Yang, et al., The effect of complexation with metal ions on tetracycline degradation by Fe2+/3+ and Ru3+ activated peroxymonosulfate, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721037578

7872 Fateme Nattagh, Sharieh Hosseini, Mehdi D.Esrafili, Effects of B and N doping/codoping on the adsorption behavior of C60 fullerene towards aspirin: A DFT investigation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221021838

7873 Takashi Kubo, Yuki Suga, Daisuke Hashizume, et al., Long Carbon–Carbon Bonding beyond 2 Å in Tris(9-fluorenylidene)methane, J. Am. Chem. Soc., 143, 14360 (2021) https://pubs.acs.org/doi/10.1021/jacs.1c07431

7874 M. Ferdi Fellah, The reduced graphene oxide/WO3: Sensing properties for NO2 gas detection at room temperature, Diam. Relat. Mater., 119, 108593 (2021) https://www.sciencedirect.com/science/article/pii/S0925963521003563

7875 Daniel J. Oldham, A Multiscale Investigation on the Underlying Mechanisms of Bio-Oil from Swine Manure on the Rejuvenation and Aging Resistivity of Recycled Asphalt Pavement, Dissertation of North Carolina A&T State University (2021) https://www.proquest.com/openview/4117c7496ef8db86865b5236414ab72b/1%3Fpq-origsite%3Dgscholar%26cbl%3D18750%26diss%3Dy (Multiwfn was not properly cited!)

7876 Kurt F. Hoffmann, Anja Wiesner, Carsten Müller, et al., Structural proof of a [C–F–C]+ fluoronium cation, Nat. Commun., 12, 5275 (2021) https://www.nature.com/articles/s41467-021-25592-6

7877 Zhimin Gong, Gaobo Wang, Shuai Shao, et al., Co-degradation of coexisting pollutants methylparaben (mediators) and amlodipine in enzyme-mediator systems: Insight into the mediating mechanism, J. Harzard. Mater., 432, 127112 (2022) https://www.sciencedirect.com/science/article/pii/S030438942102080X (Multiwfn was not properly cited!)

7878 Zichen Zhang, Hengjun Gai, Qun Li, et al., Effect anions on the hydrogenation of nitrobenzene over N-rich Poly(ionic liquid) supported Pd catalyst, Chem. Eng. J., 429, 132224 (2022) https://www.sciencedirect.com/science/article/pii/S1385894721038031 (Multiwfn was not properly cited!)

7879 Aleksandr S. Kazachenko, Feride Akman, Hafedh Abdelmoulahi, et al., Intermolecular hydrogen bonds interactions in water clusters of ammonium sulfamate: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NBO analysis, J. Mol. Struct., 342, 117475 (2021) https://www.sciencedirect.com/science/article/pii/S0167732221021991

7880 Imen Sayer, Dege Necmi, Houcine Ghalla, Houcine Naïli, Low pH-induced lone-pair activity in the hybrid (C6H10N2)[SnCl3]Cl: Chemical study and physical characterizations, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015313

7881 Lihong Jia, Jingxiang Yang, Pingping Cui, et al., Uncovering Solubility Behavior of Prednisolone Form II in Eleven Pure Solvents by Thermodynamic Analysis and Molecular Simulation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221021000

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, Özgür 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 Alić, 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

7992 Qing Yang Li, Yan Fei Hu, Song Guo Xi, et al., Structural and electronic properties of neutral and anionic magnesium clusters doped with two barium atoms, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221023473

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

7998 Mehdi Shakourian-Fard, Hamid Reza Ghenaatian, Vali Alizadeh, et al., Density Functional Theory Investigation into the Interaction of Deep Eutectic Solvents with Amino Acids, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221023497

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-Daraviña, A. R. Kennedy, Synthesis, spectroscopic characterization, structural studies, thermal analysis and molecular 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 (2021) https://scripts.iucr.org/cgi-bin/paper?eq3001

8006 Reyes Nuñez-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 Nguyễn Minh Thảo, Nguyễn Thị Ngọc Trăm, Nguyễn Thị Lan Hương, Bùi Thọ 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, João 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.Muñoz-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 Dabić, Marko Hanževački, Irena Škorić, 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-Daraviña, 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, Tomáš 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 Brønsted–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 Köppe, 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. Petković Benazzouz, Aleksandra A. Rakić, Nemanja P. Trišović, 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 Wölper, 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

8142 Jibo Dou, Jie Cheng, Zhijiang Lu, et al., Biochar Co-doped with Nitrogen and Boron Switching the Free Radical Based Peroxydisulfate Activation into the Electron-Transfer Dominated Nonradical Process, Appl. Catal. B (2021) https://www.sciencedirect.com/science/article/pii/S0926337321009577

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

8144 Irina V.Sterkhova, Nina N.Chipanina, Larisa P.Oznobikhina, et al., Supramolecular Structure of the Product of Unusual [2C=C + 2C=N] Cycloaddition of Dicyclohexylcarbodiimide to N-(3-Methylbut-2-en-1-ylidene)triflamide, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021018044

8145 Yongtao Wang, Zhean Qian, Xueming Li, et al., Polymorphism and light conversion properties of anthracene-based isomers, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821007543

8146 Mahesha, A. H. Udaya kumar, K.G. Vindya, et al., Structure-Property Relationship in Thioxotriaza-spiro Derivative: Crystal structure and Molecular Docking Analysis against SARS-CoV-2 Main Protease, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021018718

8147 Xiang Li, Yang Qin, Yan Jia, et al., Persulfate activation by novel iron–carbon composites for organic contaminant removal: Performance, mechanism, and DFT calculations, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621016683

8148 Jie Liu, Dipan Xuan, Zhe Lu, et al., A novel perspective on interfacial interactions between polypyrrole and carbon materials for improving performance of supercapacitors, Appl. Surf. Sci., 573, 151626 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0169433221026738

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

8150 Inna N. Kolesnikova, Anatolii N. Rykov, Igor F. Shishkov, Conformation and Equilibrium Molecular Structure of Isoniazid in the Gas Phase, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021018652

8151 Thibaut Baron, Ximena Zarate, Yoan Hidalgo-Rosa, Michael Zambrano-Angulo, et al., Zinc phthalocyanine absorbance in the near-infrared with application for transparent and colorless dye-sensitized solar cells, Comptes Rendus. Chimie (2021) https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.113/

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

8153 Ning Li, Zhiqian Sun, Jinhui Sun, et al., Deformation and breakup mechanism of water droplet in acidic crude oil emulsion under uniform electric field: A molecular dynamics study, Coll. Surf. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S0927775721016150

8154 Fredrick Asogwa, Hitler Louis, Dollars I. Kenthurky, Obieze C. Enudi, Investigation of The Influence of Halogens, Cycloalkanes, Carbonyls and the Hydroxyl Groups on The Reactivity of 1, 3-Butadienes With Imine Dienophile: Insight From DFT, MEDT, and QTAIM, ResearchSquare (2021) https://www.researchsquare.com/article/rs-911801/v1

8155 Jipeng Xu, Ning Wang, Su Xue, et al., Insights into the mechanism during viscosity reduction process of heavy oil through molecule simulation, Fuel, 310, 122270 (2022) https://www.sciencedirect.com/science/article/abs/pii/S001623612102144X

8156 J.D. Deephlin Tarika, X.D. Divya Dexlin, A. Arun Kumar, et al., Insights into Weak and Covalent interactions, Reactivity sites and Pharmacokinetic Studies of 4-Dimethylaminopyridinium Salicylate Monohydrate using Quantum Chemical Computation Method, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21003418

8157 Mengjiu Zhao, Ruishuang Xu, Zhengqiang Chen, et al., Kinetics and mechanisms of diniconazole degradation by α-MnO2 activated peroxymonosulfate, Sep. Purif. Technol., 28, 119850 (2022) https://www.sciencedirect.com/science/article/pii/S1383586621015574 (Multiwfn was not properly cited!)

8158 Ho-Chun Huang, Yu-Che Lin, Chung-Hao Chen, et al., Density functional theory study of donor–acceptor conjugated polymers with substituent effect, J. Polym. Res., 28, 427 (2021) https://link.springer.com/article/10.1007/s10965-021-02792-8

8159 Zhengquan Fu, Ming Li, Yuanhang Li, et al., Preparation of Agarose Fluorescent Hydrogel Inserted by POSS and Its Application for the Identification and Adsorption of Fe3+, Gels, 7, 173 (2021) https://www.mdpi.com/2310-2861/7/4/173 (Multiwfn was not properly cited!)

8160 Thomas Bathe, Chuan-Ding Dong, Stefan Schumacher, Microscopic picture of molecular double doping, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/616944c2cada1f0b8ed6dc3f

8161 Yong Qin, Haiting Xu, Nan Zhou, et al., The first-principles study of BC3 nanosheet as the delivery vehicle for 6-mercaptopurine drug, Mol. Phys. (2021) https://www.tandfonline.com/doi/full/10.1080/00268976.2021.1992522

8162 Zhangrong Lou, Jinfeng Zhao, Peng Song, Exploring the sensing mechanism in a dual-mode fluorescent probe responding to tryptamine and fluoride ions, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/pii/S0009261421008253

8163 Feng Chen, Shihao Guo, Yihao Wang, et al., Concurrent adsorption and reduction of chromium(VI) to chromium(III) using nitrogen-doped porous carbon adsorbent derived from loofah sponge, Front. Environ. Sci. Eng., 16, 57 (2022) https://link.springer.com/article/10.1007/s11783-021-1491-6 (Multiwfn was not properly cited!)

8164 Mouna Medimagh, Noureddine Issaoui, Sofian Gatfaoui, et al., Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and Molecular docking study, Heliyon (2021) https://www.sciencedirect.com/science/article/pii/S2405844021023070

8165 Wei Yang, Rong Jiang, Chao Liu, et al., Triptycene-Based Porous Chalcogen-Bonded Organic Frameworks, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00942

8166 Zhangsong Jiang, Liangliang Huang, Yuxing Fan, Contrasting effects of microplastic aging upon the adsorption of sulfonamides and its mechanism, Chem. Eng. J., 430, 132939 (2022) https://www.sciencedirect.com/science/article/pii/S1385894721045150

8167 Jorge I. Martínez-Araya, Rafael Islas, Analysis in silico of chemical reactivity employing the local hyper-softness in some classic aromatic compounds, boron aromatic clusters and all-metal aromatic clusters, J. Comput. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26769

8168 Yan Fu, Hao Liu, Dezhi Yang, et al., Boosting external quantum efficiency to 38.6% of sky-blue delayed fluorescence molecules by optimizing horizontal dipole orientation, Sci. Adv. (2021) https://www.science.org/doi/full/10.1126/sciadv.abj2504

8169 Fritzgerald Kogge Bine, Numbonui Stanley Tasheh, Julius Numbonui Ghogomu, A Quantum Chemical Screening of Two Imidazole-Chalcone Hybrid Ligands and Their Pd, Pt and Zn Complexes for Charge Transport and Nonlinear Optical (NLO) Properties: A DFT Study, Comput. Chem. (2021) https://www.scirp.org/journal/paperinformation.aspx?paperid=112526

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

8171 Xin Xu, Fei He, Hanwen Yan, et al., Nontraditional Luminescent Molecular Aggregates Encapsulated by Wormlike Silica Nanoparticles for Latent Fingerprint Detection, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c14677

8172 Jiamin Pan, Jie Ma, Hui Liu, Yuxin Zhang, Luyu Lu, Preparation a special fluorescent probe with aggregation-induced emission effect for detecting hydrazine in water, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj03498g/ (Multiwfn was not properly cited!)

8173 Mojtaba Alipour, Parisa Fallahzadeh, Nano-Saturn and ExBox Systems: Dominant Role of Steric, Exchange-Correlation, and Electrostatic Effects, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/pii/S0009261421008344

8174 Odil Irgashevich Choriev, Aziz Baxtiyarovich Ibragimov, Jamshid Mingnorovich Ashurov, Alisher Gulumbaevich Eshimbetov, DFT STUDY OF THE COCRYSTAL BETWEEN FAVIPIRAVIR AND LAMIVUDINE, Theoretical & Applied Science (2021) https://dx.doi.org/10.15863/TAS (Multiwfn was not properly cited!)

8175 Bin Yang, Kewei Ding, Taoqi Li, et al., Experimental Observation and Energy Performance Calculations of Potential Oxidants O4−/0 and O6−/0 Clusters, FirePhysChem (2021) https://www.sciencedirect.com/science/article/pii/S2667134421000468

8176 Xiunan Zhang, Jingkang, Wang, Han Liu, et al., Polymorphism-dependent fluorescent emission, acid/base response and selective fluorescent sensor for Cu2+ ions based on single-benzene framework, Dyes Pigments, 197, 109903 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720821007695

8177 Dongmei Xu, Pei Zhong, Lijie Peng, et al., Multiscale evaluation of the efficiently separation of phenols using a designed cationic functionalized ionic liquid based on Brønsted/ Lewis coordination, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S016773222102626X

8178 Chinyere A. Anyama, Benedict I. Ita, Ayi A. Ayi, et al., Experimental and Density Functional Theory Studies on a Zinc(II) Coordination Polymer Constructed with 1,3,5-Benzenetricarboxylic Acid and the Derived Nanocomposites from Activated Carbon, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c04037

8179 Qiang Zhao, Substituent effects on the regium-π stacking interactions between Au6 cluster and substituted benzene, J. Mol. Model., 27, 328 (2021) https://link.springer.com/article/10.1007/s00894-021-04944-5

8180 Peng Shao, Zi-Li Zhao, Hui Zhang, et al., Probing the Structures, Stabilities and Electronic Properties of Neutral and Anionic PrSinλ (n = 1–9, λ = 0, − 1) Clusters: Comparison with Pure Silicon Clusters, J. Clust. Sci. (2021) https://link.springer.com/article/10.1007/s10876-021-02188-0

8181 N. Elangovan, Renjith Thomas, S. Sowrirajan, Synthesis of Schiff base (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-thiazole-2-yl)benzenesulfonamide with antimicrobial potential, structural features, experimental biological screening and quantum mechanical studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021018871

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

8183 Muhammad Islam, Zahid Shafiq, Fazal Mabood, et al., 2-Nitro- and 4-fluorocinnamaldehyde based receptors as naked-eye chemosensors to potential molecular keypad lock, Sci. Rep., 11, 20847 (2021) https://www.nature.com/articles/s41598-021-99599-w

8184 Yinwu Li, Peifeng Su, Jingxing Jiang, Zhuofeng Ke, Bifunctional Effect of a Triple-Bond Heterobimetallic Zr/Co System for Hydrogen Activation, ACS Catal., 11, 13452 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c03294

8185 Wei Li, Yongli Zhang, Xin Cheng, et al., Amino-modified metal-organic frameworks as peroxymonosulfate catalyst for Bisphenol AF decontamination: ROS generation, degradation pathways, and toxicity evaluation, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621016737

8186 Ruixuan Zhao, Hui Zou, Renjie Zhao, et al., Effect of amino acids on formation of pigment precursors in garlic discoloration using UPLC–ESI-Q-TOF-MS analysis, J. Food Compos. Anal. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0889157521004312

8187 Jia Cao, Miaoqi Zhou, Zhixiang Wang, Theoretical studies on the acid-catalyzed decompositions of HCHO and HCOOH: mechanism and thermochemistry, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21003406

8188 Ruisong Zhu, Guoxuan Li, Zhigang Lei, Chengmin Gui, Mechanistic insight into absorption performance assessment for SO2 by mixed ionic liquids, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221026520

8189 Ruchi Jha, Santanab Giri, Pratim K.Chattaraj, Effect of Confinement on the Behavior of Superhalogen and Superalkali, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21003492

8190 Xueyu Wang, Bo Tang, Lei Bao, et al., Degradation Evaluation of Acrylamide in Advanced Oxidation Processes Based on Theoretical Method: Mechanisms, Kinetics, Toxicity Evaluation and the Role of Soil Particles, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421025607

8191 Sadegh Kaviani, Mohammad Izadyar, First-principles study of the binding affinity of monolayer BC6N nanosheet: Implications for drug delivery, Mater. Chem. Phys., 276, 125375 (2022) https://www.sciencedirect.com/science/article/pii/S0254058421011585

8192 Tamalika Ash, Soumadip Banerjee, Tanay Debnath, Abhijit K. Das, Computational insights into the multi-Diels–Alder reactions of neutral C60 and its Li+ encapsulated analogue: A density functional theory study, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26824

8193 Anna Komasa, Karolina Babijczuk, Zofia Dega-Szafran, et al., Interactions of pyridoxine (Vitamin B6) with squaric acid and water. Experimental and theoretical studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021018986

8194 Shangbiao Feng, Yunlu Li, Qi Lai, et al., A Strategy for Stabilizing of N8 Type Energetic Materials by Introducing 4-Nitro-1,2,3-Triazole Scaffolds, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721047574

8195 Shan Tu, Zhigang Wang, Wentao Zhang, et al., Study of Weak Intermolecular Interactions and Vibrational Modes in Hydroxybenzoic Acid Isomers using Terahertz Spectroscopy and Density Functional Theory Techniques, Infrared Phys. Techn. (2021) https://www.sciencedirect.com/science/article/pii/S1350449521003224

8196 Xiao-qiang Cao, Fei Xiao, Zhi-wen Lyu, et al., CuFe2O4 supported on montmorillonite to activate peroxymonosulfate for efficient ofloxacin degradation, J. Water Proc. Eng., 44, 102359 (2021) https://www.sciencedirect.com/science/article/pii/S2214714421004463

8197 Салем Махмуд АлиАбдуллах Мохамед, ВЛИЯНИЕ ДЕФЕКТОВ И РАДИКАЛОВ НА ЭЛЕКТРОННЫЕ, ОПТИЧЕСКИЕ И АДСОРБЦИОННЫЕ СВОЙСТВА МАЛЫХ УГЛЕРОДНЫХ КЛАСТЕРОВ, dissertation of «Национальный исследовательский ядерный университет «МИФИ»(НИЯУ МИФИ) (2021) https://ds.mephi.ru/documents/749/%D0%A1%D0%B0%D0%BB%D0%B5%D0%BC_%D0%9C_%D0%90_%D0%A2%D0%B5%D0%BA%D1%81%D1%82_%D0%B4%D0%B8%D1%81%D1%81%D0%B5%D1%80%D1%82%D0%B0%D1%86%D0%B8%D0%B8.pdf

8198 Xiufang Hou, Yuxin Ren, Wenzhuo Dong, Structure and Aromaticity of Monocyclic Conjugated Polyenes, Univ. Chem. (2021) http://www.dxhx.pku.edu.cn/CN/10.3866/PKU.DXHX202108007

8199 A. S. Novikov, A. L. Gushchin, THEORETICAL INVESTIGATION OF SUPRAMOLECULAR Br···Br AND I···I CONTACTS IN TITANIUM, VANADIUM, AND TANTALUM CHALCOGENIDES, J. Struct. Chem., 62, 1325 (2021) https://link.springer.com/article/10.1134/S0022476621090018

8200 Ming-hui Ji, Jia-hao Xu, Sha-sha Yuan, The molecular mechanism of electroporation: changes in the hydrogen bonds, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21003455

8201 Muhammad Ashfaq, Khurram Shahzad Munawar, Georgii Bogdanov, et al., Single crystal inspection, Hirshfeld surface investigation and DFT study of a novel derivative of 4-fluoroaniline: 4-((4-fluorophenyl)amino)-4-oxobutanoic acid (BFAOB), J. Iran. Chem. Soc. (2021) https://link.springer.com/article/10.1007/s13738-021-02432-4

8202 Afef Gannouni, Imen Dridi, Slim Elleuch, et al., Synthesis and characterization of a hybrid material (C10H28N4) [CoCl4]2 using Hirshfeld surface, vibrational and optical spectroscopy, DFT calculations and Biological activities, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021019268

8203 M. A. Ziyaev, J. M. Ashurov, A. G. Eshimbetov, B. T. Ibragimov, Crystal structure, Hirshfeld surface analysis and DFT studies of tetra­kis­(μ-3-nitro­benzoato-κ2O1:O1′)bis­[(N,N-di­methyl­formamide-κO)copper(II)] di­methyl­formamide disolvate, ActaCryst, E77, 1164 (2021) https://scripts.iucr.org/cgi-bin/paper?S2056989021010999

8204 Qian Yu, Lefan Xie, Yilu Li, et al., Exploring the Molecular Basis of Substrate and Product Selectivities of Nocardicin Bifunctional Thioesterase, Interdiscip. Sci. (2021) https://link.springer.com/article/10.1007/s12539-021-00482-z

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

8207 Siraj Ud Daula Shamim, Md Helal Miah, Md Rakib Hossain, et al., Theoretical investigation of emodin conjugated doped B12N12 nanocage by means of DFT, QTAIM and PCM analysis, Phys. E (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386947721003878

8208 Kota Koshino, Rei Kinjo, A Highly Strained Al–Al σ-Bond in Dianionic Aluminum Analog of Oxirane for Molecule Activation, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c07389

8209 Tongjun Zhang, Shasha Yan, Jianjun Hao, Dehua Li, Experimental and Theoretical Investigations of Terahertz Spectra of the Structural Isomers: Mannose and Galactose, J. Spectrosoc. (2021) https://www.hindawi.com/journals/jspec/2021/3469262/

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

8219 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Non-covalent interactions of cysteine onto C60, C59Si, and C59Ge: a DFT study, J. Mol. Model., 27, 330 (2021) https://link.springer.com/article/10.1007/s00894-021-04960-5

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

8221 Lei Zhang, Licheng Miao, Wenli Xin, et al., Engineering zincophilic sites on Zn surface via plant extract additives for dendrite-free Zn anode, Energy Storage Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2405829721004967 (Multiwfn was not properly cited!)

8222 Amit Kumar, Pradeep Kumar, Can water molecules bind by the oxygen oxygen covalent bond? A confinement induced bonding, Comput. Theor. Chem., 1206, 113493 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21003510

8223 Maya Khatun, Saikat Roy, Sandip Giri, BAl4Mg−/0/+: Global Minima with a Planar Tetracoordinate or Hypercoordinate Boron Atom, Atoms, 9, 89 (2021) https://www.mdpi.com/2218-2004/9/4/89

8224 Wanwan Zhi, Zhichen Pu, Cheng Ma, et al., α-Cyclodextrin-Catalyzed Symmetry Breaking and Precise Regulation of Supramolecular Self-Assembly Handedness with Harata–Kodaka’s Rule, ACS Nano (2021) https://pubs.acs.org/doi/abs/10.1021/acsnano.1c06766

8225 Guangliang Liu, Guoqing Wu, Ying Liu, et al., Theoretical study on the C4 alkylation mechanism catalyzed by Cu-containing chloroaluminate ionic liquids, Fuel, 310, 122379 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236121022523

8226 Cong Chen, Yue Jiang, Yancong Feng, et al., Understanding the effect of antisolvent on processing window and efficiency for large-area flexible perovskite solar cells, Mater. Today Phys., 21, 100565 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2542529321002261

8227 Yu Duan, Wei Zhou, Haiyang Shao, et al., Electron beam induced degradation of indomethacin in aqueous solution: kinetics, degradation mechanism, and toxicity assessment, Environ. Sci. Pollut. R. (2021) https://link.springer.com/article/10.1007/s11356-021-16348-2

8228 Zhuangzhuang Wei, Shiyun Lin, Tao Zuo, et al., Thermally activated delayed fluorescence materials with aggregation-induced emission properties: A QM/MM study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp04190h/

8229 Ying Yan, Qinxue Yang, Qigao Shang, et al., Ru doped graphitic carbon nitride mediated peroxymonosulfate activation for diclofenac degradation via singlet oxygen, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721047501

8230 Jun Lu, Qinghua Lu, Xiaojun Li, Quantum chemistry calculations of the growth patterns, simulated photoelectron spectra, and electronic properties of LaASil (A = Sc, Y, La; l ≤ 10) compounds and their anions, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp03767f/

8231 Mariusz Michalczyk, Wiktor Zierkiewicz, Rafal Wysokinski, Steve Scheiner, Triel Bonds within Anion···Anion Complexes, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp04296c

8232 Qiong Yu, Jatinder Singh, Richard J. Staples, Jean'ne M. Shreeve, Assembling Nitrogen-rich, thermally Stable, and insensitive energetic materials by polycyclization, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721048105

8233 Hai-Lian Yuan, Yun-Li Zhao, Kun Hu, et al., C19 Benzylisoquinoline Alkaloid with Unprecedented Architecture from Hypecoum erectum, J. Org. Chem. (2021) https://pubs.acs.org/doi/full/10.1021/acs.joc.1c01990

8234 Yuan Yuan Li, Yan Fei Hu, Yu Quan Yuan, et al., Exploring the structural evolution and electronic properties of medium-sized barium doped magnesium clusters, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S002228602101958X

8235 Teng Cao, Caicai Gao, Alexander M.Kirillov, et al., DFT quest for mechanism and stereoselectivity in B(C6F5)3-catalyzed cyclopropanation of alkenes with aryldiazoacetates, Mol. Catal., 516, 111980 (2021) https://www.sciencedirect.com/science/article/pii/S2468823121005976 (Multiwfn was not properly cited!)

8236 An Ning, Xiuhui Zhang, The synergistic effects of methanesulfonic acid (MSA) and methane-sulfinic acid (MSIA) on marine new particle formation, Atmos. Environ. (2021) https://www.sciencedirect.com/science/article/pii/S1352231021006488

8237 G. Jeyanthi, C. Gnana Sambandam, C.L.Shiny, et al., Quantum chemical Exploration on Charge Transfer interactions, Vibrational, Topological and Molecular docking Evaluation of the Antimicrobial molecule 2,4, 6-Triallyloxy-1,3,5-triazine, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021019682

8238 Ilya N. Klyukin, Yuliya S. Vlasova, Alexander S. Novikov, et al., B-F bonding and reactivity analysis of mono- and perfluoro-substituted derivatives of closo-borate anions (6, 10, 12): a computational study, Polyhedron (2021) https://www.sciencedirect.com/science/article/pii/S0277538721005416

8239 Lixin Liu, Moqi Liu, Yunan Zhang, et al., The Role of Hydroxyl Group of Ethanol in the Self-assembly of Pharmaceutical Cocrystal of Myricetin with 4,4′-Bipyridine, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021019700 (Multiwfn was not properly cited!)

8240 Hong Huang, Guoshuai Liu, Xiuheng Wang, Bismuth Microsphere for Photo-Assisted Nitrate Removal: Experimental and Theoretical Investigations, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721048142

8241 Atazaz Ahsin, Khurshid Ayub, Superalkali-based alkalides Li3O@[12-crown-4]M (where M= Li, Na, and K) with remarkable static and dynamic NLO properties; A DFT study, Mater. Sci. Semicond. Proc., 138, 106254 (2022) https://www.sciencedirect.com/science/article/pii/S1369800121005904

8242 Karina Muñoz-Becerra, Kerry Wrighton-Araneda, EricLe Fur, et al., Non-covalent interactions in hexanuclear polyoxidometalates [VIV6B20O50H8]8-. An experimental and theoretical approach, Polyhedron (2021) https://www.sciencedirect.com/science/article/pii/S0277538721005350

8243 Xin Li, Yuling Shan, Xiaolei Zhang, et al., Waste eliminated by waste under COVID-19 pandemic: Mixed plastic waste derived N,O-rich porous carbon nano-coral reefs for chlorophenol pollutants efficient capture, J. Environ. Chem. Eng. (2021) https://www.sciencedirect.com/science/article/pii/S2213343721016778

8244 Zeyu Liu, Xia Wang, Tian Lu, et al., Potential optical molecular switch: Lithium@cyclo[18]carbon complex transforming between two stable configurations, Carbon, 187, 78 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0008622321010745?via%3Dihub

8245 Chen Liu, Haiyong Zhang, Yonggang Wang, et al., Extraction separation of aromatic homologues from n-decane using DMSO: Influence of the alky side chain length, J. Chem. Thermodyn. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0021961421002871

8246 Swaroop Chandr, N. Ramanathan K.Sundararajan, Is nitrogen in ammonia an elusive electron accepting pnicogen in a predominantly phosphorus bonded PCl3:NH3 dimer?, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/pii/S0009261421008757

8247 Hridoy Jyoti Bora, Pranjal Barman, Sushanta Bordoloi, et al., Realization of multi-configurable logic gate behaviour on fluorescence switching signalling of naphthalene diimide congeners, RSC Adv., 11, 35274 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra06728a

8248 Cemal Parlak, Özgür Alver, Cecil Naphtaly Moro Ouma, et al., Interaction between favipiravir and hydroxychloroquine and their combined drug assessment: in silico investigations, Chem. Papers (2021) https://link.springer.com/article/10.1007/s11696-021-01946-8

8249 Muhammad Khalid, Muhammad Usman Khan, Saeed Ahmed, et al., Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells, Sci. Rep., 11, 21540 (2021) https://www.nature.com/articles/s41598-021-01070-3

8250 Shahzad Sharif, Maham Saeed, Necmi Dege, et al., Synthesis, Crystal Structure, Thermal, Magnetic Properties and DFT Computations of a Ytterbium(III) Complex Derived from Pyridine-2,6-Dicarboxylic Acid, ResearchSquare (2021) https://www.researchsquare.com/article/rs-1010687/v1

8251 Hao Chen, Ke-Feng Yan, Zhao-Yang Chen, et al., Exploring Guest–Host Interactions in Gas Hydrates: Insights from Quantum Mechanics, Energy Fuels (2021) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.1c02948

8252 Chethan Burudeghatta Sundaramurthy, Chethan Prathap Kesthur Nataraju, Lokanath Neratur Krishnappagowda, Design, synthesis, structural analysis and quantum chemical insight into the molecular structure of coumarin derivatives, Mol. Syst. Des. Eng. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/me/d1me00113b/

8253 Laila H. Abdel-Rahman, Maram T. Basha, Badriah Saad Al-Farhan, Mohamed Ismael, Synthesis, biological assay, chemical descriptors, and molecular docking calculations of novel Copper(II) mixed-ligand Complexes of n-benzoyl-dl-phenylalanine and n-heterocyclic nitrogen bases, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021019761

8254 Ilknur Baldan Isik, Nalan Tekin, Seda Gunesdogdu Sagdin, The analyses of solvent effects on infrared spectra and thermodynamic parameters, Hirshfeld surface, reduced density gradient and molecular docking of ketoprofen as a member of nonsteroidal anti-inflammatory drugs, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021019839

8255 Lok-Kwan Li, Wing-Kei Kwok, Man-Chung Tang, et al., Highly efficient carbazolylgold(III) dendrimers based on thermally activated delayed fluorescence and their application in solution-processed organic light-emitting devices, Chem. Sci. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/sc/d1sc03690d

8256 Guofeng Zhang, Yifei Liu, Zhen Dong, et al., New Energetic Metal−Organic Framework (E-MOF) based on a sodium(I)-containing energetic metal salt incorporating guanidinium ions, Z. Anorg. Allg. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/zaac.202100270

8257 Xiaoge Zhang, Yingcong Lu, Ru Zhao, et al., Study on simultaneous binding of resveratrol and curcumin to β-lactoglobulin: Multi-spectroscopic, molecular docking and molecular dynamics simulation approaches, Food Hydrocolloids, 124, 107331 (2022) https://www.sciencedirect.com/science/article/pii/S0268005X21007475

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

8259 Guojing Pei, Hui Chen, Wan Xu, Diboron-controlled product selectivity switch in copper-catalyzed decarboxylative substitutions of alkynyl cyclic carbonates, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo01411k/

8260 Meng Li, Zilong Li, Xiaolong Yu, et al., FeN4-doped carbon nanotubes derived from metal organic frameworks for effective degradation of organic dyes by peroxymonosulfate: Impacts of FeN4 spin states, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721049147

8261 Amrit Sarmah, Asma Wasfi, Pavel Hobza, Nacir Tit, et al., Azobenzene-Iron(III)porphyrin Hybrid Composite as a Light-Driven Molecular Spin Regulator: Some Promising Insights from DFT, Chem. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.1c02883

8262 Chongchong Liu, Peifang Wang, Yuhao Qiao, Gang Zhou, Self-assembled Bi2SeO5/rGO/MIL-88A Z-scheme heterojunction boosting carrier separation for simultaneous removal of Cr (VI) and chloramphenicol, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721048646

8263 Yi-Feng Chen, Sheng Su, Ya-Wei Song, et al., Insights into the interaction between NO and char(N) containing different functional forms: Mechanistic, thermodynamic and kinetic studies, Combust. Flame, 237, 111823 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0010218021005666

8264 Ziqi Zheng, Junying Hu, Noam Eliaz, et al., Mercaptopropionic acid-modified oleic imidazoline as a highly efficient corrosion inhibitor for carbon steel in CO2-saturated formation water, Corros. Sci. (2021) https://www.sciencedirect.com/science/article/pii/S0010938X21006983

8265 Xiao-Ni Han, Ying Han, Chuan-Feng Chen, Supramolecular tessellations by the exo-wall interactions of pagoda[4]arene, Nat. Commun., 12, 6378 (2021) https://www.nature.com/articles/s41467-021-26729-3

8266 Yingbiao Xu, Jinyong Song, Tingyi Wang, et al., Novel Insights into the Self-assembly Behaviors of Cationic Surfactant and Bivalent Acid: Effects of Group Positions in Bivalent Acid, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221027379

8267 Ying Wei, Guanglu Lu, Dongrun Xie, et al., Degradation of enrofloxacin in aqueous by DBD plasma and UV: Degradation performance, mechanism and toxicity assessment, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721049354

8268 Lixin Zhang, Qian Sun, Teng Su, et al., MOF-Derived 3D Porous Carbon Aerogels as an Efficient Adsorbent for Toluene in Humid Air, J. Environ. Chem. Eng. (2021) https://www.sciencedirect.com/science/article/pii/S2213343721016997

8269 Anish Kumar Das, Sourav Biswas, Surya Sekhar Manna, et al., Solvent-Dependent Photophysical Properties of a Semiconducting One-Dimensional Silver Cluster-Assembled Material, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c02867

8270 N. Madadi Mahani. F. Mostaghni, H. Shafiekhani, Density Functional Theory Study of the Reaction Behavior Histidine Modified Polyamidoamine Dendrimer as Nanocarrier for Delivery of Ectoine Drug, Phys. Chem. Res., 10, 225 (2022) https://www.physchemres.org/article_139708_558450b46efdded79ff95cb0cb79083c.pdf

8271 Yuting Wang, Mingqi Liu, Jiayi Li, et al., Experimental and in silico studies of competitive inhibition of family GH10 Aspergillus fumigatus xylanase A by Oryza sativa xylanase inhibitor protein, Int. J. Biol. Macromol. (2021) https://www.sciencedirect.com/science/article/pii/S0141813021023667

8272 Runhui Liang, Wenjuan Xiong, Kin Cheung Lo, et al., Revealing the Photophysical Dynamics of Selected Rigid Donor–Acceptor Systems: From Ligands to Ruthenium(II) Complexes, J. Phys. Chem. Lett., 12, 10927 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c03122

8273 Yue-Ju Yang, Shi-Xiong Li, De-Liang Chen, Zheng-Wen Long, Structural and Electronic Properties of Single-Atom Transition Metal-Doped Boron Clusters MB24 (M = Sc, V, and Mn), ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c03740

8274 Yupan Li, Wan Xu, Ting Wang, et al., Mechanisms and Origins of Regioselectivities of Nickel-Catalyzed β,δ-Vinylarylation of Alkenyl Esters with Vinyl Triflates and Arylzinc Reagents, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo01153g/

8275 Muzammil Kuddushi, Deepak K. Pandey, Dheeraj Singh, et al., Ionic Hydrogel with Stimuli-Responsive, Self-healable and Injectable Characteristics for the Targeted and Sustained Delivery of Doxorubicin in the Treatment of Breast Cancer, Mater. Adv. (2021) https://pubs.rsc.org/en/Content/ArticleLanding/2021/MA/D1MA00835H

8276 Mohd Shavez, Aditya N. Panda, Assessing Effects of Different π bridges on Properties of Random Benzodithiophene-thienothiophene Donor and Non-fullerene Acceptor Based Active Layer, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c07378

8277 Nuthalapati Poojith, Madhuprasad Kigga, J. John Rose, et al., Structural, spectroscopic, and in silico studies of 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol: A potential antidepressant agent, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021019815

8278 Yan Cao, Abdol Ghaffar Ebadi, Zahra Rahmani, et al., Substitution effects via aromaticity, polarizability, APT, AIM, IR analysis, and hydrogen adsorption in C20-nTin nanostructures: a DFT survey, J. Mol. Model., 27, 348 (2021) https://link.springer.com/article/10.1007/s00894-021-04943-6 (Multiwfn was not properly cited!)

8279 Kashifa Fazl-Ur-Rahman, Divya Maldepalli Govindachar, Ganga Periyasamy, Effect of donor and acceptor on optoelectronic properties of benzo[1,2-b:4,5-b′]dithiophene, Theor. Chem. Acc., 140, 156 (2021) https://link.springer.com/article/10.1007/s00214-021-02855-5

8280 Tiezhu Su, Yin Li, Qingdian Yan, et al., Efficient naphthenic acid extraction from high acidic oil using novel 1,5-Diazabicyclo[4.3.0]non-5-ene based ionic liquids, J. Clean. Prod. (2021) https://www.sciencedirect.com/science/article/pii/S0959652621038129

8281 Dandan Huang, Dezhi Yang, Yang Lv, et al., Lattice water provides hydrogen atom donor to form hydrate: a case study of chlorbipram: m-hydroxybenzoic acid (1:1) cocrystal, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021020135 (Multiwfn was not properly cited!)

8282 Xi-yu Sun, Hong-jing Zhang, Qian Sun, En-Qing Gao, PB@UiO-67-CDC-(CH3)2 as an Ultrasensitive Ratiometric Fluorescence Sensor: Visible “Turn-On” Effect for Detecting Preservatives and Amino Acids, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01048

8283 Wanwan Li, Qingbao Gong, Xing Guo, et al., Synthesis, Reactivity, and Properties of a Class of π-Extended BODIPY Derivatives, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02216 (Multiwfn was not properly cited!)

8284 Gourhari Jana, Ranita Pal, Pratim Kumar Chattaraj, XNgNSi (X = HCC, F; Ng = Kr, Xe, Rn): A New Class of Metastable Insertion Compounds Containing Ng–C/F and Ng–N Bonds and Possible Isomerization therein, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c07677

8285 Hasnain Sajid, Misbah Asif, Khurshid Ayub, et al., Novel microporous B6N6 covalent organic framework (COF) as an electrochemical sensor for the ultra-selective detection of nitroaniline isomers; a DFT outcome, Surf. Interf. (2021) https://www.sciencedirect.com/science/article/pii/S2468023021006593

8286 Morad El-Hendawy, Ibtesam Desoky, Mahmoud M. Mohamed, A DFT-Weaving of Single Component Bifunctional Organocatalysts for Carbon dioxide/Propylene Oxide Coupling Reaction, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp04091j/

8287 Deyu Qin, Chen Zhang, Yin Zhou, et al., Dual Optimization Approach to Mo Single Atom Dispersed g-C3N4 Photocatalyst: Morphology and Defect Evolution, Appl. Catal. B (2021) https://www.sciencedirect.com/science/article/pii/S0926337321010298

8288 Meng Li, Ce-Hui Mo, Xuan Luo, et al., Exploring key reaction sites and deep degradation mechanism of perfluorooctane sulfonate via peroxymonosulfate activation under electrocoagulation process, Water Res. (2021) https://www.sciencedirect.com/science/article/pii/S0043135421010435

8289 Ghazala Khanum, Aysha Fatima, Nazia Siddiqui, et al., Synthesis, Single Crystal, Characterization and Computational Study of 2-amino-N-cyclopropyl-5-ethyl-thiophene-3-carboxamide, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021020123

8290 Zewei Zhang, Yanan Zhu, Yuting Wu, et al., A Localized Planarization Strategy in Hole Mobility Modulation of Disordered Triphenylamine-Based Organic Semiconductors, Adv. Theory Simulat. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202100236

8291 Bansura Banu, Mercy Jennifer, Udith Ferdila, Photocatalytic application of Graphene oxide-ZnO nanocomposite for the reduction of methylene blue dye, Funct. Compos. Struct. (2021) https://iopscience.iop.org/article/10.1088/2631-6331/ac376f/meta

8292 Wen Gan, Ben Huang, Mengzhou Yang, et al., The Reactivity of Nbn+ Clusters with Acetylene and Ethylene to Produce a Cubic Aromatic Metal Carbide Nb4C4+, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj04750g/

8293 Liangji Chen, Hao Zhang, Yingxiang Ye, et al., Microporous Polycarbazole Frameworks with Large Conjugated π System for Cyclohexane Separation from Cyclohexane-Containing Mixtures, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj04968b/

8294 Yuandong Yu, Guizhao Liang, Interaction mechanism of phenolic acids and zein: A spectrofluorometric and molecular dynamics investigation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221027574

8295 Chen Chen, Meng-hui Wang, Sudip Pan, Zhong-hua Cui, Planar Hexacoordinate Silicon, Arxiv (2021) https://arxiv.org/ftp/arxiv/papers/2111/2111.04275.pdf

8296 Yichen Zhou, Lin Ma, Andrey V. Lunchev, et al., Switching Pathways of Triplet State Formation by Twisted Intramolecular Charge Transfer, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c07045

8297 Renfa Zhang, Xiaosong Xu, Peng Ma, et al., High-energy materials based on 1H-tetrazole and furoxan: molecular design and screening, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021020226

8298 Yanfei Zhang, Yunan Zhang, Lixin Liu, et al., Assembly of two pharmaceutical salts of sparfloxacin with pyrocatechuic acid: Enhancing in vitro antibacterial activity of sparfloxacin by improving the solubility and permeability, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021020160 (Multiwfn was not properly cited!)

8299 Zhong-yue Chang, Zi-yang Wang, Rui Zhang, Lei Yu, et al., Acceleration of biotic decolorization and partial mineralization of methyl orange by a photo-assisted n-type semiconductor, Chemosphere (2021) https://www.sciencedirect.com/science/article/pii/S004565352103318X

8300 Jusung An, Peter Verwilst, Hira Azizc, et al., Picomolar-sensitive β-amyloid fibril fluorophores by tailoring the hydrophobicity of biannulated π-elongated dioxaborine-dyes, Bioact. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S2452199X2100520X

8301 Liwei Cheng, Qiaonan Zhu, Jiandong Liang, et al., Flexible Electron-Rich Ion Channels Enable Ultrafast and Stable Aqueous Zinc-Ion Storage, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c18256

8302 Tarun Kumar Roy, Kuntal Chatterjee, Jai Khatri, Gerhard Schwaab, Martina Havenith, Helium nanodroplet infrared spectroscopy of oxazole-(water)n (n = 1,2) clusters, AIP Adv., 11, 115112 (2021) https://aip.scitation.org/doi/full/10.1063/5.0066419

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

8304 Branislav Milovanović, Milena Petković, Mihajlo Etinski, Alkaline Earth Cations Binding Mode Tailors Excited-State Charge Transfer Properties of Guanine Quadruplex: A TDDFT Study, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/pii/S1386142521011616

8305 Hamid Reza Ghenaatian, Mehdi Shakourian-Fard, Vali Alizadeh, Ganesh Kamath, DFT study of interaction of Palladium Pdn (n = 1–6) nanoparticles with deep eutectic solvents, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/pii/S1093326321002436

8306 Gary W. Breton, Competition between the stabilizing effects of saturated alkyl substituents and pi bonds on complexes of silver ion (Ag+) with alkenes, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4301

8307 Zexiu An, Mingxue Li, Yanru Huo, et al., The pH-dependent contributions of radical species during the removal of aromatic acids and bases in light/chlorine systems, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721050671

8308 Xiaoyang Liu, C.Heath Turner, Understanding Gas Absorption in Multivalent Ionic Liquids via Solute-Solvent Interaction Analyses, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/pii/S0009261421008873

8309 He Wang, Han Wang, Qun Yan, Peroxymonosulfate activation by algal carbocatalyst for organic dye oxidation: Insights into experimental and theoretical, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/pii/S0048969721066870

8310 Arnav Paul, Renjith Thomas, Evidences for sulfur centered hydrogen bond with sulfur atoms as a donor in aromatic thiols and aliphatic thiols in aqueous solution, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221028038

8311 Yonggang Yang, Yang Liu, Beidou Feng, et al., Discerning the multi-color fluorescence in donor-π-acceptor molecules by femtosecond transient absorption spectroscopy, J. Lumin. (2021) https://www.sciencedirect.com/science/article/pii/S0022231321007079

8312 Liyang Zhu, Youshi Lan, Qian Liu, et al., Speciation analysis the complexation of uranyl nitrate with tri-n-butyl phosphate in supercritical CO2, RSC Adv., 11, 36391 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra06512b

8313 Xiaoliang Zhao, Jian Zhao, Yuanyuan Sun, et al., Selenite Capture by MIL-101 (Fe) through Fe-O-Se Bonds at Free Coordination Fe Sites, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421026832

8314 Nico Spiller, Ragnar Bjornsson, Serena DeBeer, Frank Neese, Carbon Monoxide Binding to the Iron–Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation, Inorg. Chem. (2021) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.1c02649

8315 Wen-He Wang, Yan Huang, Shao-Yu Hu, et al., Thermal hazards analysis for benzoyl peroxide in the presence of hexanoic acid, Process Saf. Environ. (2021) https://www.sciencedirect.com/science/article/pii/S0957582021006091

8316 Lilei Zhang, Siwen Tao, Rui Yang, et al., Density, Speed of Sound, and Refractive Index of Binary Mixture Containing Ethyl Isobutyrate with Cyclohexane at Different Temperatures Combined with Experiment and Molecular Simulation, J. Chem. Eng. Data (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jced.1c00582

8317 Mina Mostafavi, Sepideh Tanreh, Mohammad Astaraki, et al., Dispersion‒corrected DFT investigations on the interaction of glycine amino acid with metal organic framework MOF‒5, Phys. B (2021) https://www.sciencedirect.com/science/article/pii/S0921452621006098

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

8327 Luyao Zhang, Yingxian Shi, Tao Wang, et al., Fabrication of novel anti-fouling poly(m-phenylene isophthalamide) ultrafiltration membrane modified with Pluronic F127 via coupling phase inversion and surface segregation, Sep. Purif. Technol., 282, 120106 (2022) https://www.sciencedirect.com/science/article/pii/S1383586621018116

8328 Lukas Ahrens, Nikolaus Wollscheid, Jie Han, et al., Structure Set in Stone: Designing Rigid Linkers to Control the Efficiency of Intramolecular Singlet Fission, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c07122

8329 Yumiao Ma, Addition Coupled Electron Transfer (ACET) and Addition Coupled Electron Coupled Proton Transfer (ACPCET), ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/619b904de0ea84dabca2d819

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

8332 Xinyang Li, Hao Zhang, Fujun Ma, et al., Electro-catazone treatment of ozone-resistant drug ibuprofen: interfacial reaction kinetics, influencing mechanisms, and degradation sites, J. Hazard. Mater. Adv. (2021) https://www.sciencedirect.com/science/article/pii/S277241662100022X

8333 Ping Li, Zijie Wang, Shuang Wang, et al., Construction of High-Performance Carbene–Metal–Amide-Like TADF Materials: A Theoretical Study, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c07192

8334 Rui Feng, Zi-Ying Li, Zhao-Quan Yao, et al., In-situ cation exchange enhances room temperature phosphorescence of a family of metal-organic frameworks, Sci. China Chem. (2021) https://link.springer.com/article/10.1007/s11426-021-1123-3

8335 Hanie Alizadeh, Masoud Mirzaei, Amir Sh. Saljooghi, et al., Coordination complexes of zinc and manganese based on pyridine-2,5-dicarboxylic acid N-oxide: DFT studies and antiproliferative activities consideration, RSC Adv., 11, 37403 (2021) https://pubs.rsc.org/en/content/articlelanding/2021/RA/D1RA08258B

8336 Robert Gericke, Jörg Wagler, Coordination and Electrochemical Switching on Paddle-Wheel Complexes Containing an As–Ru or a Sb–Ru Axis, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c02735

8337 Mingxue Li, Zexiu An, Yanru Huo, et al., Simulation degradation of bromophenolic compounds in chlorine-based advanced oxidation processes: Mechanism, microscopic and apparent kinetics, and toxicity assessment, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521035062

8338 Jinlong Fan, Gang Wang, Shuo Xu, et al., Removal of impurities from bismuth pickling solution using solvent extraction with TBP, Hydrometallurgy, 207, 105779 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0304386X21002280

8339 J. Jebasingh Kores, I. Antony Danish, T. Sasitha, et al., Spectral, NBO, NLO, NCI, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by DFT, 7, e08377 (2021) https://www.sciencedirect.com/science/article/pii/S2405844021024804

8340 Zexiu An, Xiaofei Bo, Qiong Mei, et al., Theoretical insights into the degradation of swep by hydroxyl radicals in atmosphere and water environment: Mechanisms, kinetics and toxicity, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/pii/S0048969721067279

8341 Faheem Abbas, Usman Ali, Hafiz Muhammad Rizwan Ahmad, et al., Role of Iodo-Substituted Subphthalocyanine (Subpcs) π-conjugated aromatic N-fused di-Iminoisonidole units on the performance of non-fullerene small organic solar cells, Comput. Theor. Chem., 1207, 113508 (2022) https://www.sciencedirect.com/science/article/pii/S2210271X21003662

8342 Xiangrui Yu, Yunjian Cao, Yuanzuo Li, et al., Substituent effect induced the distinctive ESIPT reaction and photophysical property of N-salycilidene-5-chloroaminopyridine, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021020238

8343 Jiaofeng Wu, Baichun Hu, Shuaizhong Lu, et al., Identification of raloxifene as a novel α-glucosidase inhibitor using a systematic drug repurposing approach in combination with cross molecular docking-based virtual screening and experimental verification, Carbohyd. Res., 511, 108478 (2022) https://www.sciencedirect.com/science/article/pii/S0008621521002470

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

8347 Qi Liang Lu, Yong Ling, Qi Quan Luo, Magnesium dimer entrapped in cyclo[18]carbon: Mg2@C18, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/pii/S0009261421009040

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

8349 Yin-Feng Wang, Jiangen Huang, Zhi-Jun Wang, et al., Superalkali-alkalide ion pairs δ+(M-HMHC)-M’ δ - (M, M’ = Li, Na and K) serving as high-performance NLO molecular materials, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221028269

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

8354 Xiufang Hou, Xiaoming Song, Yuxin Ren, Wenzhuo Dong, Theoretical investigations of the interaction between B9N9 ring and nine adamantane derivatives, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21003704

8355 Tao Zhang, Dan Wang, Ruirui Fang, et al., Intermolecular Interaction and Extraction Explorations for Separation of High-Boiling Neutral Nitrogen Compounds Using Biodegradable Ionic Liquids, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c05381

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

8357 Qingyu Hu, Yuting Sun, Peihong Yuan, et al., Quantitative structure-retention relationship for reliable metabolite identification and quantification in metabolomics using ion-pair reversed-phase chromatography coupled with tandem mass spectrometry, Talanta, 238, 123059 (2022) https://www.sciencedirect.com/science/article/pii/S0039914021009814

8358 Ye-Tao Chen, Wenbin Chen, Jiaxing He, et al., Tailormade Nonradiative Rotation Tuning of the Near-Infrared Photothermal Conversion in Donor–Acceptor Cocrystals, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c09151

8359 Boqiang Gao, Qianqian Chang, Zhonghua Xi, et al., Fabrication of environmentally-friendly composited sponges for efficient removal of fluoroquinolones antibiotics from water, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421027655

8360 Xin Wang, Li Yang, Gang Fu, Yanglin Chen, et al., Experimental and theoretical investigation for the cycloaddition of carbon dioxide to epoxides catalyzed by potassium and boron co-doped carbon nitride, J. Colloid Interf. Sci. (2021) https://www.sciencedirect.com/science/article/pii/S0021979721019548

8361 Ning Yang, Linjie Lu, Linhua Zhu, et al., Phosphomolybdic acid encapsulated in ZIF-8-based porous ionic liquids for reactive extraction desulfurization of fuels, Inorg. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qi/d1qi01255j/ (Multiwfn was not properly cited!)

8362 Mei Liu, Yongcheng Zhu, Xiaolin Wang, et al., Absorption Features of CdTe Nanoclusters: Aspect Ratio Dependency of the Singlet/Doublet from First-Principles Calculations, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c07005

8363 P. Sangeetha, S. Mullainathan, S. Muthu, et al., ELECTRONIC PROPRTIES (IN DIFFERENT SOLVENTS), SPECTROSCOPIC PROGRESSION AND EVALUATION ON 4-MORPHOLINEPROPANE SULFONIC ACID ALONG WITH MOLECULAR DOCKING ANALYSIS, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221028324

8364 B. S Chethan, N. K Lokanath, Study of the crystal structure, H-bonding and noncovalent interactions of novel cocrystal by systematic computational search approach, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021020573

8365 Canpu Yang, Peng Song, Reda El-Shishtawy, et al., Photovoltaic performance and power conversion efficiency prediction of double fence porphyrins, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp03593b

8366 Jin Xinghui, Liu Luhao, Zhou Jianhua, Hu Bingcheng, Design and selection of pyrazolo[3,4-d][1,2,3]triazole-based high-energy materials, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01849-0

8367 Xuemei Zhong, Siai Zhou, Jiaming Ao, et al., Zinc(II) Iodide-Directed β-Mannosylation: Reaction Selectivity, Mode, and Application, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02091

8368 Zhi-wei Zeng, Yu-ji Liu, Zhao-yang Yin, et al., Unexpected reactions of 7-amino-8-nitrotetrazolo[1,5-c]pyrimidine, Energ. Mater. Front. (2021) https://www.sciencedirect.com/science/article/pii/S2666647221000725

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

8370 Juan Wang, Nai-Xin Zhang, Congzhi Wang, et al., Theoretical probing of twenty-coordinate actinide-centered boron molecular drums, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp03900h

8371 Carlos Augusto Cabral Kramer, Amison Rick L.da Silva, Pedrode Lima-Neto, Luciene Santosde Carvalho, Computational approach in lignin structural models: Influence of non-covalent intramolecular interactions on βO4 bond properties, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021020597

8372 Zeki Büyükmumcu, Sema OZTURK YILDIRIM, Gökalp Çetin, et al., Synthesis and Crystal Structure of Benzyl 4-(2-fluoro-4-(trifluoromethyl)phenyl)- 2,6,6-trimethyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate and Its DFT Analysis Combined with Bond Order Modeling in Terms of The Bond Critical Point Quantities, ResearchSquare (2021) https://www.researchsquare.com/article/rs-1068016/v1

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!)

8375 Dhurba Sapkota, Rajendra Parajuli, Computational Study of Hydrogen Bonding in CH3CN•••H-X (X=OH, F, Cl, NH2) Complexes, Amrit Res. J., 2, 103 (2021) https://www.nepjol.info/index.php/arj/article/view/40748

8376 Mona Daneshgar Moghaddam, Saeed Jamehbozorgi, Mahyar Rezvani, et al., Theoretical treatment of interaction of pyrazinamide with graphene and h-SiC monolayer: A DFT-D3 study, Phys. E (2021) https://www.sciencedirect.com/science/article/pii/S1386947721004331

8377 Ambrish Kumar Srivastava, On the surface interaction of C60 with superalkalis: a computational approach, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1999519

8378 Tuncay Karakurt, Muharrem Dinçer, 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

8380 Mahmoud A. A. Ibrahim, Mohamed Shehata, Mahmoud E.S Soliman, et al., Unusual Chalcogen∙∙∙Chalcogen Interactions in Like∙∙∙Like and Unlike Y=C=Y∙∙∙Y=C=Y Complexes (Y = O, S, and Se), Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp02706a

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

8395 Yue Ding, Yong Shi, Wei Xiong, et al., Insights into N-Coordinated Bimetallic Site Synergy during NO Selective Catalytic Reduction by CO, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c17352

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

8397 Xiaotian Fan, Zhanxin Liu, Jianguang Huang, et al., Synthesis, curing mechanism, thermal stability, and surface properties of fluorinated polybenzoxazines for coating applications, Adv. Compos. Hybrid Mater. (2021) https://link.springer.com/article/10.1007/s42114-021-00381-3 (Multiwfn was not properly cited!)

8398 Junqing Yang, Gu-Dan Zhang, Jianguo Zhang, et al., New perspective on the laser initiation for metal tetrazine complexes: a theoretical study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02319e/

8399 Qian Zhou, Huitian Du, Zhen Chen, et al., Two-photon excited fluorescence from ground-state charge-transfer cocrystals of acridine and 1,2,4,5-tetracyano-benzene, Dyes Pigments, 198, 109965 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720821008317

8400 Xiu-Fang Zheng, Da-Gang Zhou, Mechanisms of asymmetric sulfa-Michael additions between phenylacetylene and thiolacetic acid: A DFT investigation, Comput. Theor. Chem., 1207, 113523 (2022) https://www.sciencedirect.com/science/article/pii/S2210271X21003819

8401 Shuchang Luo, Yangyang Su, Yingli Wang, Xiaoyuan Sun, Theoretical studies on dicopper(II) complexes of phenoxido-bridged ligands: Magneto-structural correlations, Comput. Theor. Chem., 1207, 113524 (2022) https://www.sciencedirect.com/science/article/pii/S2210271X21003820

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., 基于煤气化废水处理流程萃取剂选择的量子力学计算, 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, João 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-Möbius 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

8476 Xiaoye Wang, Yulong You, Xiangxin Han, Xiumin Jiang, Product distribution and coke formation during catalytic pyrolysis of oil shale with zeolites, J. Therm. Anal. Calorim. (2021) https://link.springer.com/article/10.1007/s10973-021-11138-x

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 Çevik, Ismail Celik, Ayşen Işık, 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 Valbonë 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 Muğlu, Mustafa Akın, M. Serdar Çavuş, 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 Buenaño Peñafiel 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)

8622 A. V. Gavshina, N. K. Marynich, M. G. Khrenova, I. D. Solovyev, A. P. Savitsky, The role of cysteine residues in the allosteric modulation of the chromophore phototransformations of biphotochromic fluorescent protein SAASoti, Sci. Rep., 11, 24314 (2021) https://www.nature.com/articles/s41598-021-03634-9

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

8624 Nikolay A. Bogdanov, Giovanni Li Manni, Sandeep Sharma, et al., Enhancement of superexchange due to synergetic breathing and hopping in corner-sharing cuprates, Nat. Phys. (2021) https://www.nature.com/articles/s41567-021-01439-1

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

8633 P. Akhileshwari, K.R.Kiran, M.A.Sridhar, M. PSadashiva, Crystal structure elucidation, Hirshfeld surface analysis, and DFT studies of a N-benzyl-3-phenylquinoxalin-2-amine, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023917

8634 Ahmad Gholizadeh, Behnam Dehbandi, First-principles study on structural, electronic, and magnetic properties of 3d transition metal-substituted chiral (6, 3) carbon nanotube, Comput. Condens. Matter, 30, e00621 (2021) https://www.sciencedirect.com/science/article/pii/S2352214321000824

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

8647 Y. Liu, M. Biczysko, N. W. Moriarty, A radical approach to radicals, Acta Cryst. D78, 43 (2022) https://scripts.iucr.org/cgi-bin/paper%3Frr5210

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
Zisheng Zhang, Amanda L. Kummeth, Jenny Y. Yang, Anastassia N. Alexandrova, Inverse Molecular Design of Alkoxides and Phenoxides for Aqueous Direct Air Capture of CO2, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/61cca090a53f1b0b86ac318b

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 Dušek, Eliška Skořepová, 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-François 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