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182. Nahoko Kuroki; Yuji Mochizuki*; Hirotoshi Mori*, Practical Computational Chemistry Course for a Comprehensive Understanding of Organic, Inorganic, and Physical Chemistry: From Molecular Interactions to Chemical Reactions. Journal of Chemical Education 2023, 100(2), 647-654.

183. Huaiyu Zhang*; Yating Wang; Qingrui Lu; Jinshuai Song; Yandong Duan; Yanli Zeng; Yirong Mo*, Captodative Effect Facilitates the Excitation in Diboron Molecule (CAAC)2B2(SH)2. Chemistry - A European Journal 2023, 29(19).

184. Sabyasachi Chakraborty; Kalyaneswar Mandal; Raghunathan Ramakrishnan*, Understanding the Role of Intramolecular Ion-Pair Interactions in Conformational Stability Using an Ab Initio Thermodynamic Cycle. The Journal of Physical Chemistry B 2023, 127(3), 648-660.

185. Jie Zeng; Rulin Qiu; Jun Zhu*, Screening Carbon‐Boron Frustrated Lewis Pairs for Small‐Molecule Activation including N2, O2, CO, CO2, CS2, H2O and CH4: A Computational Study. Chemistry - An Asian Journal 2023, 18(5).

186. Endong Wang; Yi Gao*, H2 + H2O → H4O: Synthesizing Hyperhydrogenated Water in Small-Sized Fullerenes?. The Journal of Physical Chemistry A 2023, 127(5), 1190-1195.

187. Marianne Rica Garcia; Íñigo Iribarren; Isabel Rozas; Cristina Trujillo*, Simultaneous Hydrogen Bonds with Different Binding Modes: The Acceptor “Rules” but the Donor “Chooses”. Chemistry - A European Journal 2023, 29(21).

188. Mustafa M. Kadhim*; Taleeb Zedan Taban; Sallah Ahmed Abdullaha; Dhai Ali Sabur; Ahmed Mahdi Rheima; Safa K. Hachim, A computational study on the potential application of metal-doped AlN nanotubes for chloroform detection. Computational and Theoretical Chemistry 2023. 114047-114047.

189. Sumit Kumar Panja*; Sumit Kumar*, Weak intra and intermolecular interactions via aliphatic hydrogen bonding in piperidinium based ionic Liquids: Experimental, topological and molecular dynamics studies. Journal of Molecular Liquids 2023. 121354-121354.

190. Zeng Hong; Chao Qian*; Shaodong Zhou*, HBF4-promoted, 3d transition metal-catalyzed reductive amination using EDTA-type ligand: Theoretical and experimental study. Molecular Catalysis 2023. 112912-112912.

191. Ziying Zhang; Weiye Qiao; Meilin Zhu; Liangliang Meng; Yan Shu; Rou Feng; Xi Zhang; Hui Zhang; Chongdian Si; Hongcun Bai*; Yuliang Li, The interaction between nucleotide bases and nano carbon: The dimension dominates. Surfaces and Interfaces 2023. 102715-102715.

192. Qiaozhuo Wu; Sean A. C. McDowell*; Qingzhong Li*, Single‐electron spodium bonds: Substituent effects. Applied Organometallic Chemistry 2023, 37(4).

193. Abdulrahman Aldossary; Martí Gimferrer; Yuezhi Mao; Hongxia Hao; Akshaya Kumar Das; Pedro Salvador; Teresa Head‐Gordon; Martin Head‐Gordon*, Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions. The Journal of Physical Chemistry A 2023, 127(7), 1760-1774.

194. Johannes Henrichsmeyer; Michael Thelen; Marc Bröckel; Mariam Fadel; Stefan Behnle; Majda Sekkal Rahal; Reinhold F. Fink*, Rationalizing Aggregate Structures with Orbital Contributions to the Exchange‐Repulsion Energy**. ChemPhysChem 2023, 24(11).

195. Jakob S. Kottmann; Francesco Scala, Compact Effective Basis Generation: Insights from Interpretable Circuit Design. arXiv (Cornell University) 2023.

196. Wei Wang; Wei Wu; Peifeng Su*, Radical Pairing Interactions and Donor–Acceptor Interactions in Cyclobis(paraquat-p-phenylene) Inclusion Complexes. Molecules 2023, 28(5), 2057-2057.

197. Linghui Yan; Chao Qian; Shaodong Zhou*, How Doping Affects the Activity of the Aluminum Oxide Support. ChemPhysChem 2023, 24(11).

198. Kasimir P. Gregory; Grant B. Webber; Erica J. Wanless; Alister J. Page*, Decomposing Hofmeister effects on amino acid residues with symmetry adapted perturbation theory. Electronic Structure 2023, 5(1), 014007-014007.

199. Hideo Ando*; Yoshihide Nakao, Localization of nuclear wave functions of lithium in [Li+@C60]PF6−: molecular insights into two-site disorder–order transition. Physical Chemistry Chemical Physics 2023, 25(12), 8446-8462.

200. Letícia Madureira; Giovanni F. Caramori; C. Radtke; Lucas Denardi Dória; Maximiliano Segala*, Interaction Modification of Transition Metal Dichalcogenide Layers by Halogenation. The Journal of Physical Chemistry C 2023, 127(10), 5134-5144.