501.
John Morrison Galbraith; Sason Shaik; David Danovich; Benoı̂t Braı̈da; Wei Wu; Philippe C. Hiberty; David L. Cooper; Peter B. Karadakov; Thom H. Dunning, Valence Bond and Molecular Orbital: Two Powerful Theories that Nicely Complement One Another.
Journal of Chemical Education 2021,
98(12),
3617-3620.
502.
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.
503.
Zahra Rezaei*; Mohammad Solimannejad; Seyyed Mahdi Atashzar; Mehdi D. Esrafili, Systematic study of cooperative interplay between single-electron pnicogen bond and halogen bond in X3C···PH2Y···ClY (X=H, CH3; Y=CN, NC) complexes in two different minima configuration.
Molecular Physics 2021,
120(6).
504.
Luca Münzfeld; Xiaofei Sun; Sören Schlittenhardt; Christoph Schoo; Adrian Hauser; Sebastian Gillhuber; Florian Weigend; Mario Ruben*; Peter W. Roesky*, Introduction of plumbole to f-element chemistry.
Chemical Science 2021,
13(4),
945-954.
505.
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).
506.
Han Chen; Chris‐Kriton Skylaris*, Energy decomposition analysis method for metallic systems.
Physical Chemistry Chemical Physics 2021,
24(3),
1702-1711.
507.
Camilla Soares; Anna R. Ley; Brittany C. Zehner; Patrick W. Treacy; J. A. Phillips*, Matrix effects on hydrogen bonding and proton transfer in fluoropyridine – HCl complexes.
Physical Chemistry Chemical Physics 2021,
24(4),
2371-2386.
508.
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.
509.
Svitlana V. Shishkina*; Viktoriya V. Dyakonenko; Олег В. Шишкин; Volodimir P. Semynozhenko; Tatiana Yu. Bogashchenko; Alexander Yu. Lyapunov; Tatiana I. Kirichenko, Halogen…π Interactions in the Complexes of Fluorenonophane With Haloforms.
Research Square (Research Square) 2021.
510.
Tomasz Sierański*, Energy, orbital and structural stacking landscape of a purine homodimer system.
Theoretical Chemistry Accounts 2020,
139(10).
511.
Steve Scheiner*, Insights into the nature of non-covalent bonds accessible by quantum calculations.
Elsevier eBooks 2020.
39-70.
512.
Dan Yu; Di Wu; Jing‐yao Liu; Siyi Li; Ying Li*, On single-electron magnesium bonding formation and the effect of methyl substitution.
RSC Advances 2020,
10(57),
34413-34420.
513.
Sean A. C. McDowell*; Ruijing Wang; Qingzhong Li*, Interactions in Model Ionic Dyads and Triads Containing Tetrel Atoms.
Molecules 2020,
25(18),
4197-4197.
514.
Tommaso Giovannini; Henrik Koch, Energy-Based Molecular Orbital Localization in a Specific Spatial Region.
arXiv (Cornell University) 2020.
515.
Jie Zhao; Ting Ji; Xin Xiao; Xuefeng Wang*; Helmut Beckers; Sebastian Riedel*, Charge-Inverted Hydrogen-Bridged Bond in HCa(μ-H)3E (E = Si, Ge, and Sn): Matrix Isolation Infrared Spectroscopic and Theoretical Studies.
Inorganic Chemistry 2020,
59(19),
14355-14366.
516.
Stefano Racioppi*; Angelo Sironi; Piero Macchi, On generalized partition methods for interaction energies.
Physical Chemistry Chemical Physics 2020,
22(42),
24291-24298.
517.
Ulisses Z. Melo; Cleverton S. Fernandes; Camila Botin Francisco; Tânia Cristina Carini; Gisele F. Gauze; Roberto Rittner; Ernani A. Basso*, Conformational Isomerism of 3-Chalcogenomethyl-N-Methyl-2-Pyrrolidinones: Insights from NMR Spectroscopy and Molecular Modeling.
The Journal of Physical Chemistry A 2020,
124(41),
8509-8518.
518.
Juan Du; Changwei Wang*; Shiwei Yin*; Wenliang Wang*; Yirong Mo*, Resonance-assisted/impaired anion–π interaction: towards the design of novel anion receptors.
RSC Advances 2020,
10(59),
36181-36191.
519.
Desmond MacLeod‐Carey; Peter L. Rodríguez‐Kessler; Álvaro Muñoz-Castro*, Visualizing NMR‐shielding effect in fullerene‐ZnPc aggregates: Characteristic patterns of ZnP‐based hosts and encapsulation nature from DFT calculations.
International Journal of Quantum Chemistry 2020,
121(5).
520.
Qiaozhi Li; Naofumi Hara; Yoshiaki Nakao; Shigeyoshi Sakaki*, Coordination Flexibility of the Rh(PXP) Complex to NH3, CO, and C2H4 (PXP = Diphosphine-Based Pincer Ligand; X = B, Al, and Ga): Theoretical Insight.
Inorganic Chemistry 2020,
59(21),
15862-15876.