341.
Graziela N. Radael; Vinícius Martinelli; Rodrigo M. Pontes, The ethanol–metal interaction in bimetallic clusters of Pt and Rh.
Theoretical Chemistry Accounts 2022,
141(3).
342.
Wan‐Lu Li; Hongxia Hao; Teresa Head‐Gordon*, Optimizing the Solvent Reorganization Free Energy by Metal Substitution for Nanocage Catalysis.
ACS Catalysis 2022,
12(7),
3782-3788.
343.
Yongshun Song; Jing Zhan; Minyue Li; Hongwei Zhao; Guosheng Shi; Minghong Wu*; Haiping Fang*, Enhancement of the Water Affinity of Histidine by Zinc and Copper Ions.
International Journal of Molecular Sciences 2022,
23(7),
3957-3957.
344.
Thijs Stuyver; Sason Shaik, Bridging Conceptual Density Functional and Valence Bond Theories.
2022.
391-415.
345.
André Nicolai Petelski*; Silvana Carina Pamies; María Josefina Verónica Márquez; Gladis L. Sosa; Nélida M. Peruchena*, Impact of Covalent Modifications on the Hydrogen Bond Strengths in Diaminotriazine Supramolecules.
ChemPhysChem 2022,
23(13).
346.
Sergey V. Baykov*; Marina V. Tarasenko; Artem V. Semenov; Eugene A. Katlenok; Антон А. Шетнев; Vadim P. Boyarskiy, Dualism of 1,2,4-oxadiazole ring in noncovalent interactions with carboxylic group.
Journal of Molecular Structure 2022.
132974-132974.
347.
Dmitri G. Fedorov*, Polarization energies in the fragment molecular orbital method.
Journal of Computational Chemistry 2022,
43(16),
1094-1103.
348.
Rafał Wysokiński*; Wiktor Zierkiewicz*; Mariusz Michalczyk; Steve Scheiner, Competition between Intra and Intermolecular Pnicogen Bonds: Complexes between Naphthalene Derivatives and Neutral or Anionic Bases.
ChemPhysChem 2022,
23(11).
349.
Adam Grofe; Xiaosong Li*, Relativistic nonorthogonal configuration interaction: application to L2,3-edge X-ray spectroscopy.
Physical Chemistry Chemical Physics 2022,
24(18),
10745-10756.
350.
Yang Zhang; Xun Wu; Peifeng Su; Wei Wu, Exploring the nature of electron-pair bonds: an energy decomposition analysis perspective.
Journal of Physics Condensed Matter 2022,
34(29),
294004-294004.
351.
Sujun Ji; Zhiling Ding; Yin Hang; Daoyuan Zheng; Jinfeng Zhao, Theoretical study on Xe⋯N non-covalent interactions: Three hybridization N with XeO3 and XeOF2.
Chinese Journal of Chemical Physics 2022,
35(2),
322-330.
352.
Yang Liu; Xinrui Cao*; Shu Zhang; Jingyuan Cao; Anrui Zhang; Sai Zhang; Peifeng Su; Yuejie Ai*, High-efficiency and selective capture of nitric oxide by fluorine-modified carbon nitride: A DFT investigation.
Applied Surface Science 2022.
153353-153353.
353.
Peikun Zheng; Zixi Gan; Chen Zhou; Peifeng Su; Wei Wu, λ-DFVB(U): A hybrid density functional valence bond method based on unpaired electron density.
The Journal of Chemical Physics 2022,
156(20).
354.
Sabyasachi Chakraborty; Kalyaneswar Mandal; Raghunathan Ramakrishnan, Understanding the role of intramolecular ion-pair interactions in conformational stability using an ab initio thermodynamic cycle.
arXiv (Cornell University) 2022.
355.
Ahmad El Askary; Basem H. Elesawy; Nasser S. Awwad*; Hala A. Ibrahium; Mohd. Shkir, Different metal-decorated aluminum phosphide nanotubes as hydrazine sensors for biomedical applications.
Journal of Molecular Modeling 2022,
28(5).
356.
Paul A. Johnson*; Paul W. Ayers*; Stijn De Baerdemacker; Peter A. Limacher; Dimitri Van Neck, Bivariational principle for an antisymmetrized product of nonorthogonal geminals appropriate for strong electron correlation.
Computational and Theoretical Chemistry 2022.
113718-113718.
357.
A.A. Menazea; Nasser S. Awwad; Hala A. Ibrahium; M. Derakh*; Mohammed S. Alqahtani, DNA Nucleobase Interaction with Silicon Carbide Nanosheet.
Silicon 2022,
14(17),
11355-11362.
358.
Padeleimon Karafiloglou; Katerina Kyriakidou, A Bridge Between MO And VB: The VB Description Of Functional Groups Inside Molecules By Means Of Poly-Electron Population Analysis.
Elsevier eBooks 2022.
625-641.
359.
Barbaro Zulueta; Sonia Tulyani; Phillip R. Westmoreland; Michael J. Frisch; E. James Petersson; George A. Petersson; John A. Keith, A Bond-Energy/Bond-Order and Populations Relationship.
2022.
360.
Shuyang Liu; Hajime Hirao, Energy Decomposition Analysis of the Nature of Coordination Bonding at the Heme Iron Center in Cytochrome P450 Inhibition.
Chemistry - An Asian Journal 2022,
17(13).