481. T. Oestereich; Ralf Tonner; Julia Westermayr, Decoding energy decomposition analysis: Machine‐learned Insights on the impact of the density functional on the bonding analysis. Journal of Computational Chemistry 2023, 45(7), 368-376.

482. Yuan Xu; Shu Zhang; Wei Wu; Peifeng Su, Assessments of DFT-based energy decomposition analysis methods for intermolecular interactions. The Journal of Chemical Physics 2023, 158(12).

483. Svitlana V. Shishkina; Anna M. Shaposhnik; Victoriya V. Dyakonenko; Vyacheslav M. Baumer; Vitalii V. Rudiuk; I. B. Yanchuk; Igor A. Levandovskiy, New Polymorphic Modifications of 6-Methyluracil: An Experimental and Quantum Chemical Study. ACS Omega 2023, 8(23), 20661-20674.

484. Filipe Menezes; Tony Fröhlich; Grzegorz M. Popowicz, Can Quantum Chemistry Improve the understanding of Protein-Ligand Interactions? Implications for Structure Based Drug Discovery. bioRxiv (Cold Spring Harbor Laboratory) 2023.

485. Алексей А. Анисимов; Ivan V. Ananyev, Electron density-based protocol to recover the interacting quantum atoms components of intermolecular binding energy. The Journal of Chemical Physics 2023, 159(12).

486. Zhihao Niu; Sean A. C. McDowell; Qingzhong Li, The Tetrel Bonds of Hypervalent Halogen Compounds. Molecules 2023, 28(20), 7087-7087.

487. Thomas Gasevic; Marcel Bamberg; Julius Wicke; Michael Bolte; A.V. Virovets; Hans‐Wolfram Lerner; Stefan Grimme; Andreas Hansen; Matthias Wagner; Markus Bursch, Confined Lewis Pairs: Investigation of the X−→Si20 Interaction in Halogen‐Encapsulating Silafulleranes. Angewandte Chemie International Edition 2023, 63(6).

488. Tian Lu; Qinxue Chen, Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory. The Journal of Physical Chemistry A 2023, 127(33), 7023-7035.

489. Sourav Roy; Avital Shurki, New Methodology to Produce Sets of Valence Bond Structures with Enhanced Chemical Insights. Journal of Chemical Theory and Computation 2023, 19(11), 3102-3111.

490. 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.

491. Dajiang Huang; Fuming Ying; SF Chen; Chen Zhou; Peifeng Su; Wei Wu, Metal–Ligand Bonds in Rare Earth Metal–Biphenyl Complexes. Inorganic Chemistry 2022, 61(21), 8135-8143.

492. Yuan Xu; Shu Zhang; Erik Lindahl; Ran Friedman; Wei Wu; Peifeng Su, A general tight-binding based energy decomposition analysis scheme for intermolecular interactions in large molecules. The Journal of Chemical Physics 2022, 157(3).

493. Jianwei Xi; Elvis Wang Hei Ng; Chun‐Yu Ho, Unsymmetric N-Aryl Substituent Effects on Chiral NHC-Cu: Enantioselectivity and Reactivity Enhancement by Ortho-H and Syn-Configuration. ACS Catalysis 2022, 13(1), 407-421.

494. Xiaoyang Qu; Lina Dong; Yubing Si; Yuan Zhao; Qiantao Wang; Peifeng Su; Binju Wang, Reliable Prediction of the Protein–Ligand Binding Affinity Using a Charge Penetration Corrected AMOEBA Force Field: A Case Study of Drug Resistance Mutations in Abl Kinase. Journal of Chemical Theory and Computation 2022, 18(3), 1692-1700.

495. Robert Benda; Thomas Vezin; Bérengère Lebental, Prediction of the interaction strength of an urea‐based probe toward ions in water by means of Density Functional Theory/Polarizable Continuum Model calculations. International Journal of Quantum Chemistry 2022, 122(12).

496. 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).

497. F. Matthias Bickelhaupt; Célia Fonseca Guerra; Mariusz P. Mitoraj; Filip Sagan; Artur Michalak; Sudip Pan; Gernot Frenking, Clarifying notes on the bonding analysis adopted by the energy decomposition analysis. Physical Chemistry Chemical Physics 2022, 24(26), 15726-15735.

498. 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.

499. Renato L. T. Parreira; Giovanni F. Caramori; Letícia Madureira; Raúl Guajardo‐Maturana; Peter L. Rodríguez‐Kessler; Alvaro Muñoz‐Castro, Analysis of the host–guest complex formation involving bridged hexameric pyridinium–phenyl rings in the HexaCage6+ host in suit[3]ane: insights from dispersion-corrected DFT calculations for a nanometric mechanically interlocked device. Journal of nanostructure in chemistry 2022, 12(6), 1143-1154.

500. Lili Zhao; Sudip Pan; Gernot Frenking, The nature of the polar covalent bond. The Journal of Chemical Physics 2022, 157(3).