261. Jiajing Yan; Yanli Zeng; Lingpeng Meng; Xiaoyan Li; Xueying Zhang, Gold(iii) derivatives as the noncovalent interaction donors: theoretical study of the π-hole regium bonds. Physical Chemistry Chemical Physics 2023, 25(42), 29155-29164.

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

263. Xin Wang; Qingzhong Li; Steve Scheiner, Cooperativity between H-bonds and tetrel bonds. Transformation of a noncovalent C⋯N tetrel bond to a covalent bond. Physical Chemistry Chemical Physics 2023, 25(43), 29738-29746.

264. Peter R. Spackman; Mark A. Spackman; Julian D. Gale, A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter. IUCrJ 2023, 10(6), 754-765.

265. 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.

266. Rui Jin; Xinyi Guo; Ling‐Ya Peng; Xiang‐Yang Liu; Wei‐Hai Fang; Ganglong Cui, Light- and thermal-driven gold-catalyzed reaction of o-alkynylphenols with aryldiazonium salts: Computational insights into mechanistic similarities and differences. Chinese Journal of Chemical Physics 2023, 37(1), 87-99.

267. Néstor Ulloa; Anupam Yadav*; Rasha Ali Abdalhuseen; Noor Abd Alkhudhur Salman; Nerain Mohammed; Sinan F. Hussein; Abbas F. Almulla; Ali Alsalamy, Formaldehyde chemical sensor based on the Pt- and Pd-decorated GaN nanotubes. Computational and Theoretical Chemistry 2023. 114388-114388.

268. Otília Mó; M. Merced Montero‐Campillo*; Manuel Yáñez; Ibón Alkorta*; José Elguero, A Holistic View of the Interactions between Electron-Deficient Systems: Clustering of Beryllium and Magnesium Hydrides and Halides. Molecules 2023, 28(22), 7507-7507.

269. Rahul Shukla; Anik Sen, Exploring the electron donor–acceptor duality of B3N3 in noncovalent interactions. Physical Chemistry Chemical Physics 2023, 25(46), 32040-32050.

270. Wafa Lamiri; Raziqa Djaafer‐Moussa; Layachi Merabet; Fatima Setifi; L. Kaboub; Douniazed Hannachi*, Synthesis, XRD/HSA‐Interactions, QTAIM Analysis, Optical and Nonlinear Optical Responses Studies of Cu(II) Complex with the Schiff Base Ligand Derived from 5‐Bromosalicylaldehyde. ChemistrySelect 2023, 8(43).

271. Ria Sinha Roy; Avik Ghosh; Soumadip Banerjee; Abhijit K. Das, Exploring the effect of external dopants on the electride characteristics of bimetallic sandwich complexes based on the B4N4H8 ligand, M2(B4N4H8)2Ca2 (M = Na and K). New Journal of Chemistry 2023, 47(48), 22481-22494.

272. Hui Li*; Taiming Bai, Theoretical study of copper hydride complexes catalyzing terminal alkyne hydroalkylation for C(sp2)–C(sp3) bond formation. Dalton Transactions 2023, 53(1), 153-161.

273. Arooba Kanwal; Abdul Jalil*; Syed Raza Ali Raza; Sarfraz Ahmed; Tingkai Zhao*; Ather Hassan; Syed Zafar Ilyas, Effect of strain on electronic properties of tri-layer MoS2/h-BN/graphene van der Waals heterostructures. Journal of Physics and Chemistry of Solids 2023. 111776-111776.

274. Hengyuan Shen; Srimukh Prasad Veccham; Martin Head‐Gordon*, Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions. Journal of Chemical Theory and Computation 2023, 19(23), 8624-8638.

275. Zhaomin Meng; Zhijun Xu; Xiaoning Yang, Theoretical investigation of fluorescent behavior for p- and n-type atomic-doped graphene quantum dots interacting with Hg (0). Journal of Materials Science 2023, 58(46), 17527-17542.

276. Marija Baranac‐Stojanović*; Jovana Aleksić; Milovan Stojanović, Theoretical investigation of tautomerism of 2- and 4-pyridones: origin, substituent and solvent effects. Organic & Biomolecular Chemistry 2023, 22(1), 144-158.

277. 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).

278. 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 2023, 136(6).

279. Ossama Abdeen; Mohamed Ismael*; Aly Abdou*, Boiling, critical, and freezing temperatures in light of molecular descriptors: correlation and causation. Physical Chemistry Chemical Physics 2023, 26(3), 2426-2439.

280. Ling‐Ya Peng; Guang‐Ning Pan; Wenkai Chen; Xiang‐Yang Liu*; Wei‐Hai Fang; Ganglong Cui*, Photocatalytic Reduction of CO2 to HCOOH and CO by a Phosphine‐Bipyridine‐Phosphine Ir(III) Catalyst: Photophysics, Nonadiabatic Effects, Mechanism, and Selectivity. Angewandte Chemie 2023, 136(5).