521. 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.

522. Dan Yu; Di Wu; Jing‐yao Liu; Ying Li*; Wei‐Ming Sun*, Unveiling the potential of superalkali cation Li3+for capturing nitrogen. Physical Chemistry Chemical Physics 2020, 22(45), 26536-26543.

523. Ruijing Wang; Canlin Luo; Qingzhong Li*; Steve Scheiner*, Unusual substituent effects in the Tr···Te triel bond. International Journal of Quantum Chemistry 2020, 121(6).

524. Leonard Reuter; Arne Lüchow*, On the connection between probability density analysis, QTAIM, and VB theory. Physical Chemistry Chemical Physics 2020, 22(44), 25892-25903.

525. Thijs Stuyver*; Sason Shaik*, Unifying Conceptual Density Functional and Valence Bond Theory: The Hardness–Softness Conundrum Associated with Protonation Reactions and Uncovering Complementary Reactivity Modes. Journal of the American Chemical Society 2020, 142(47), 20002-20013.

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

527. Giovanni F. Caramori*; Ina Østrøm; Alexandre O. Ortolan; Glaucio Régis Nagurniak; Vitor M. Besen; Álvaro Muñoz-Castro; Renato P. Orenha; Renato L. T. Parreira; Sérgio E. Galembeck, The usefulness of energy decomposition schemes to rationalize host–guest interactions. Dalton Transactions 2020, 49(48), 17457-17471.

528. Maryam Korivand; Mehdi Zamani*, Surface modification of graphene by coupling with electron deficient radicals. Journal of Solid State Chemistry 2020. 121851-121851.

529. Hanling Bao; Yabei Wu; Yuhang Jiang; Hao Zhang; Zhiyong Wang, Redox Modulation of the Reactivity and Regioselectivity in Diels–Alder Reaction of Metallofullerene La@C82 with Cyclopentadiene. Chemistry - An Asian Journal 2020, 16(1), 80-86.

530. Anup Thomas; Chenru Ji; B. Siddlingeshwar*; Prashant Uday Manohar; Fuming Ying; Wei Wu*, Revealing the biradicaloid nature inherited in the derivatives of thieno[3,4-c][1,2,5]thiadiazole: a computational study. Physical Chemistry Chemical Physics 2020, 23(2), 1050-1061.

531. Yuezhi Mao*; Matthias Loipersberger; Kareesa J. Kron; Jeffrey S. Derrick; Christopher J. Chang; Shaama Mallikarjun Sharada; Martin Head‐Gordon*, Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO2 reduction catalysts. Chemical Science 2020, 12(4), 1398-1414.

532. Chenwei Lu; Chunlai Wang; Jayvic C. Jimenez; Arnold L. Rheingold; Geneviève Sauvé*, Large Non-planar Conjugated Molecule with Strong Intermolecular Interactions Achieved with Homoleptic Zn(II) Complex of Di(5-quinolylethynyl)-tetraphenylazadipyrromethene. ACS Omega 2020, 5(48), 31467-31472.

533. Tiddo J. Mooibroek*, DFT and IsoStar Analyses to Assess the Utility of σ‐ and π‐Hole Interactions for Crystal Engineering. ChemPhysChem 2020, 22(2), 141-153.

534. 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.

535. Shanti G. Patra*; Totan Mondal, Interplay of Hückel and Möbius Aromaticity in Metal‐Metal Quintuple Bonded Complexes of Cr, Mo, and W with Amidinate Ligand: Ab initio DFT and Multireference Analysis**. ChemPhysChem 2020, 22(3), 298-311.

536. Yang Wang*, Superposition of waves or densities: Which is the nature of chemical resonance?. Journal of Computational Chemistry 2020, 42(6), 412-417.

537. Ibón Alkorta*; José Elguero; Josep M. Oliva*; Manuel Yáñez*; Otília Mó; M. Merced Montero‐Campillo, The Importance of Strain (Preorganization) in Beryllium Bonds. Molecules 2020, 25(24), 5876-5876.

538. Na Liu; Qingzhong Li*; Sean A. C. McDowell*, Reliable Comparison of Pnicogen, Chalcogen, and Halogen Bonds in Complexes of 6-OXF2-Fulvene (X = As, Sb, Se, Te, Be, I) With Three Electron Donors. Frontiers in Chemistry 2020.

539. Benoı̂t Braı̈da; Zhenhua Chen; Wei Wu; Philippe C. Hiberty, Valence Bond Alternative Yielding Compact and Accurate Wave Functions for Challenging Excited States. Application to Ozone and Sulfur Dioxide. Journal of Chemical Theory and Computation 2020, 17(1), 330-343.

540. Srimukh Prasad Veccham; Joonho Lee; Yuezhi Mao; Paul R. Horn; Martin Head‐Gordon*, A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies. Physical Chemistry Chemical Physics 2020, 23(2), 928-943.