581. David Quiñonero*; Ibón Alkorta*; José Elguero, Metastable Dianions and Dications. ChemPhysChem 2020, 21(14), 1597-1607.

582. Joseph C. A. Prentice; Jolyon Aarons; James C. Womack; Alice 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).

583. Henrik R. Larsson*; Carlos A. Jiménez-Hoyos; Garnet Kin‐Lic Chan*, Minimal Matrix Product States and Generalizations of Mean-Field and Geminal Wave Functions. Journal of Chemical Theory and Computation 2020, 16(8), 5057-5066.

584. Mengzhou Yang; Hanyu Zhang; Yuhan Jia; Baoqi Yin; Zhixun Luo*, Charge-Sensitive Cluster−π Interactions Cause Altered Reactivity of Aln±,0 Clusters with Benzene: Enhanced Stability of Al13+Bz. The Journal of Physical Chemistry A 2020, 124(20), 4087-4094.

585. 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.

586. 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.

587. Vyacheslav V. Sentyurin; Oleg A. Levitskiy; Tatiana V. Magdesieva*, Molecular design of ambipolar redox-active open-shell molecules: Principles and implementations. Current Opinion in Electrochemistry 2020. 15-23.

588. Dmitri G. Fedorov*, Three-Body Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method. The Journal of Physical Chemistry A 2020, 124(24), 4956-4971.

589. 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.

590. 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.

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

592. Mojtaba Alipour*; Kimia Kargar, Anionic behavior and single‐molecule crystal in fullerene confinements: A contribution from DFT energy decomposition and cooperativity analyses. Journal of Computational Chemistry 2020, 41(21), 1912-1920.

593. Jinxin Cheng*; Dingyu Hu; Aijia Yao; Yuwei Gao; Hamid Asadi, A computational study on the Pd-decorated ZnO nanocluster for H2 gas sensing: A comparison with experimental results. Physica E Low-dimensional Systems and Nanostructures 2020. 114237-114237.

594. Yang Zhang; Peifeng Su*; Benjamin Lasorne*; Benoı̂t Braı̈da; Wei Wu, A Novel Valence-Bond-Based Automatic Diabatization Method by Compression. The Journal of Physical Chemistry Letters 2020, 11(13), 5295-5301.

595. Ken Sakata*; Hiroshi Fujimoto, Roles of Lewis Acid Catalysts in Diels‐Alder Reactions between Cyclopentadiene and Methyl Acrylate. ChemistryOpen 2020, 9(6), 662-666.

596. Yuezhi Mao*; Daniel S. Levine; Matthias Loipersberger; Paul R. Horn; Martin Head‐Gordon*, Probing radical–molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals. Physical Chemistry Chemical Physics 2020, 22(23), 12867-12885.

597. Jiangshan Zheng; Enling Li*; Zhen Cui; Deming Ma, Electronic properties of two-dimensional G/GaN(SiC) van der Waals heterostructures. Physica E Low-dimensional Systems and Nanostructures 2020. 114277-114277.

598. Souvick Biswas; Subhasis Mandal; Pinakpani Biswas; Tapas Chakraborty*, Probing the Endo/Exo Isomeric Variants of a Binary Complex of Cyclopropylamine with p-Fluorophenol by LIF Spectroscopy: A Comparative Study with Ammonia Complex. The Journal of Physical Chemistry A 2020, 124(28), 5896-5906.

599. Prasanta Bandyopadhyay*; Md. Motin Seikh*, Components of the interaction energy of the odd-electron halogen bond: an ab initio study. Physical Chemistry Chemical Physics 2020, 22(27), 15389-15400.

600. 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. Applied Organometallic Chemistry 2020, 34(10).