781. 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. The Journal of Chemical Physics 2021, 154(19).

782. Ji Zhou; Linhai Zou; Xiaoyi Zhang; Lixia Ji; Parvaneh Delir Kheirollahi Nezhad, Computational investigation of sensing properties of Ca-doped zinc oxide nanotube toward formaldehyde. Journal of Molecular Modeling 2021, 27(10).

783. Li Chen; Qiuyan Feng; Changwei Wang; Shiwei Yin; Yirong Mo, Classical Electrostatics Remains the Driving Force for Interanion Hydrogen and Halogen Bonding. The Journal of Physical Chemistry A 2021, 125(48), 10428-10438.

784. Na Liu; Xiaoying Xie; Qingzhong Li, Chalcogen Bond Involving Zinc(II)/Cadmium(II) Carbonate and Its Enhancement by Spodium Bond. Molecules 2021, 26(21), 6443-6443.

785. Johanna Klein; Paul Fleurat‐Lessard; Julien Pilmé, New insights in chemical reactivity from quantum chemical topology. Journal of Computational Chemistry 2021, 42(12), 840-854.

786. Yang Zhang; Wei Wang; Benjamin Lasorne; Peifeng Su; Wei Wu, Diabatization around Conical Intersections with a New Phase-Corrected Valence-Bond-Based Compression Approach. The Journal of Physical Chemistry Letters 2021, 12(7), 1885-1892.

787. Dan Fan; Li Chen; Changwei Wang; Shiwei Yin; Yirong Mo, Inter-anion chalcogen bonds: Are they anti-electrostatic in nature?. The Journal of Chemical Physics 2021, 155(23).

788. Mariusz Michalczyk; Wiktor Zierkiewicz; Rafał Wysokiński; Steve Scheiner, Triel bonds within anion···anion complexes. Physical Chemistry Chemical Physics 2021, 23(44), 25097-25106.

789. Philippe C. Hiberty; David Danovich; Sason Shaik, A Conversation on New Types of Chemical Bonds. Israel Journal of Chemistry 2021, 62(1-2).

790. Dan Fan; Li Chen; Changwei Wang; Shiwei Yin; Yirong Mo, Inter-anion chalcogen bonds: Are they anti-electrostatic in nature?. The Journal of Chemical Physics 2021, 155(23).

791. Zhenhua Chen; Jinshuai Song; Xun Chen; Chen Zhou; Wei Wu, N-Body Reduced Density Matrix-Based Valence Bond Theory and Its Applications in Diabatic Electronic-Structure Computations. Accounts of Chemical Research 2021, 54(20), 3895-3905.

792. Arup Kumar Pathak; Alok Samanta, An ab initio study on the structure, energetics and spectra of F(CO2)n−: the observation on the strong F–CO2 bond. New Journal of Chemistry 2021, 45(15), 6872-6879.

793. Wilmer E. Vallejo Narváez; César Gabriel Vera de la Garza; Luis Daniel Solís Rodríguez; Serguei Fomine, Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study. Journal of Molecular Modeling 2021, 28(1).

794. Wilmer E. Vallejo Narváez; César Gabriel Vera de la Garza; Luis Daniel Solís Rodríguez; Serguei Fomine, Complexes of Li, Na and Mg with 2D Allotropies of Second and Third Period. A Theoretical Study. Research Square (Research Square) 2021.

795. Zhenhua Chen; Jinshuai Song; Xun Chen; Chen Zhou; Wei Wu, N-Body Reduced Density Matrix-Based Valence Bond Theory and Its Applications in Diabatic Electronic-Structure Computations. Accounts of Chemical Research 2021, 54(20), 3895-3905.

796. Ran Friedman, Preferential Binding of Lanthanides to Methanol Dehydrogenase Evaluated with Density Functional Theory. The Journal of Physical Chemistry B 2021, 125(9), 2251-2257.

797. Íñigo Iribarren; Goar Sánchez‐Sanz; Ibón Alkorta; José Elguero; Cristina Trujillo, Evaluation of Electron Density Shifts in Noncovalent Interactions. The Journal of Physical Chemistry A 2021, 125(22), 4741-4749.

798. Takashi Ikawa; Yuta Yamamoto; Akito Heguri; Yutaka Fukumoto; Tomonari Murakami; Akira Takagi; Yuto Masuda; Kenzo Yahata; Hiroshi Aoyama; Yasuteru Shigeta; Hiroaki Tokiwa; Shuji Akai, Could London Dispersion Force Control Regioselective (2 + 2) Cyclodimerizations of Benzynes? YES: Application to the Synthesis of Helical Biphenylenes. Journal of the American Chemical Society 2021, 143(29), 10853-10859.

799. Peikun Zheng; Chenru Ji; Fuming Ying; Peifeng Su; Wei Wu, A Valence-Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited. Molecules 2021, 26(3), 521-521.

800. Li Chen; Jing‐Shuang Dang; Juan Du; Changwei Wang; Yirong Mo, Hydrogen and Halogen Bonding in Homogeneous External Electric Fields: Modulating the Bond Strengths. Chemistry - A European Journal 2021, 27(56), 14042-14050.