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842. Natalia Rojas‐Valencia; Sara Gómez; Doris Guerra; Albeiro Restrepo, A detailed look at the bonding interactions in the microsolvation of monoatomic cations. Physical Chemistry Chemical Physics 2020, 22(23), 13049-13061.

843. Daniela Pinheiro; Marta Piñeiro; Adelino M. Galvão; J. Sérgio Seixas de Melo, Deep in blue with green chemistry: influence of solvent and chain length on the behaviour of N- and N,N′- alkyl indigo derivatives. Chemical Science 2020, 12(1), 303-313.

844. Dmitri G. Fedorov, Partition Analysis for Density-Functional Tight-Binding. The Journal of Physical Chemistry A 2020, 124(49), 10346-10358.

845. Tiezhu Su; Zhen Tang; Chao Yin; Yang Yang; Hongtao Wang; Li Peng; Yuzhong Su; Peifeng Su; Jun Li, Insights into quaternary ammonium-based ionic liquids series with tetrafluoroborate anion for CO2 capture. Journal of Molecular Liquids 2020. 114857-114857.

846. Amol R. Koli; Sachin D. Yeole, Understanding the interactions between hydrogen-bonded complexes of xylose and water: Quantum Chemical Investigation. Journal of Chemical Sciences 2020, 132(1).

847. Jiangshan Zheng; Enling Li; Zhen Cui; Deming Ma; Xiaolin Wang, Effects of doping and biaxial strain on the electronic properties of GaN/graphene/WS2 trilayer vdW heterostructure. Journal of Materials Science 2020, 55(26), 11999-12007.

848. Shubhra Sarkar; N. Ramanathan; P.K. Sruthi; K. Sundararajan, Computational and experimental evidence of N–H…π and cooperative πN…π∗ interactions in pyrrole…benzene and pyrrole…ethylene heterodimers at low temperatures. Journal of Molecular Structure 2020. 127983-127983.

849. Zhangyun Liu; Zheng Chen; Xin Xu, Theoretical analysis of an anion-πcomplex: I−·C6F6. Chinese Journal of Chemical Physics 2020, 33(3), 285-290.

850. Joseph C. A. Prentice; Jolyon Aarons; James C. Womack; Alice E. A. Allen; Λάμπρος Ανδρινόπουλος; Lucian Anton; Robert A. Bell; Arihant Bhandari; Gabriel A. Bramley; Robert J. Charlton; Rebecca J. Clements; Daniel J. Cole; Gabriel C. Constantinescu; Fabiano Corsetti; Simon M.‐M. Dubois; Kevin Kelsey Duff; José María Escartín; Andrea Greco; Quintin Hill; Louis P. Lee; Edward Linscott; David D. O’Regan; Maximillian J. S. Phipps; Laura E. Ratcliff; Álvaro Ruiz Serrano; Edward Tait; Gilberto Teobaldi; Valerio Vitale; Nelson Yeung; Tim J. Zuehlsdorff; Jacek Dziedzic; Peter D. Haynes; Nicholas D. M. Hine; Arash A. Mostofi; M. C. Payne; Chris‐Kriton Skylaris, The ONETEP linear-scaling density functional theory program. The Journal of Chemical Physics 2020, 152(17).

851. Xuhui Lin; Wei Wu; Yirong Mo, A theoretical perspective of the agostic effect in early transition metal compounds. Coordination Chemistry Reviews 2020. 213401-213401.

852. Peifeng Su; Zhen Tang; Wei Wu, Generalized Kohn‐Sham energy decomposition analysis and its applications. Wiley Interdisciplinary Reviews Computational Molecular Science 2020, 10(5).

853. 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, 5(34), 21862-21872.

854. Tommaso Francese; Sergi Vela; Mercè Deumal; Fernando Mota; Juan J. Novoa; Matteo Farnesi Camellone; Stefano Fabris; Remco W. A. Havenith; Ria Broer; Jordi Ribas‐Ariño, Two different mechanisms of stabilization of regular π-stacks of radicals in switchable dithiazolyl-based materials. Journal of Materials Chemistry C 2020, 8(16), 5437-5448.

855. José Manuel Guevara‐Vela; E. Francisco; Tomás Rocha‐Rinza; Ángel Martín Pendás, Interacting Quantum Atoms—A Review. Molecules 2020, 25(17), 4028-4028.

856. Caio Lima Firme, Local potential energy: A novel QTAIM tool to quantify the binding energy of classical hydrogen bonds. Chemical Physics Letters 2020. 137593-137593.

857. Nurwarrohman Andre Sasongko; Parsaoran Siahaan; Retno Ariadi Lusiana; Vivitri Dewi Prasasty, Understanding the interaction of polysulfone with urea and creatinine at the molecular level and its application for hemodialysis membrane. Journal of Physics Conference Series 2020, 1524(1), 012084-012084.

858. Yu Liu; Philip Kilby; Terry J. Frankcombe; Timothy W. Schmidt, The electronic structure of benzene from a tiling of the correlated 126-dimensional wavefunction. Nature Communications 2020, 11(1).

859. Foster Mbaiwa; Maipelo Nyepetsi, Molecular dynamics and density functional theory studies of γ-butyrolactone (GBL) + ethanol and γ-valerolactone (GVL) + ethanol liquid mixtures. Journal of Molecular Liquids 2020. 114128-114128.

860. Thijs Stuyver; Frank De Proft; Paul Geerlings; Sason Shaik, How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective. Journal of the American Chemical Society 2020, 142(22), 10102-10113.