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162. Haifeng Xu; Jie Wang; Fengsong Fan; Zepeng Zhang; Deyin Zhang; Haoyang Wu; Zhirui Zhang; Aimin Chu; Baorui Jia; Enxiang Pu; Xuanhui Qu; Mingli Qin, The influence of Ti content in AgCuTi filler on its wetting and spreading mechanism on silicon nitride ceramics: an experiment and first-principles calculation study. Materials Today Communications 2024. 110833-110833.

163. David Danovich; Alexandre Tkatchenko; Santiago Álvarez; Sason Shaik*, A Gravitational-like Relationship of Dispersion Interactions is Exhibited by 40 Pairs of Molecules and Noble Gas Atoms. Journal of the American Chemical Society 2024, 146(45), 31198-31204.

164. K.J. Rajimon; Hamed A. El‐Serehy; Neha Kannan; Renjith Thomas, Comprehensive Assessment of Schiff Base Derived from 4-Chloroaniline and 2-Formylphenol: Molecular Architecture, Experimental with Computational Bioactivity Profiling, Emphasizing Anticancer Efficacy Against Pulmonary and Mammary Carcinoma Cell Models. Journal of Molecular Structure 2024. 140590-140590.

165. Daniel Barker-Rothschild; Jingqian Chen; Zhangmin Wan; Scott Renneckar; Ingo Burgert; Yong Ding; Yi Lu; Orlando J. Rojas, Lignin-based porous carbon adsorbents for CO2 capture. Chemical Society Reviews 2024.

166. Jie Mu; Jianhai Wang; Wenjing Ji; Ze Wei; Dingding Yang*; Hui Liu*, Insights into Application Research of the Density Functional Theory in Iron Sulfur Compounds: A Bibliometric Mapping Analysis. ACS Omega 2024, 9(47), 46679-46697.

167. Erik Lindahl*, Computational Chemistry Methods in Cancer Treatment: A Molecular Perspective. 2024.

168. Khadija Rizwan; John Morrison Galbraith*, Covalent vs. Dative Bonding in Carbon Monoxide and Other 10-Valence-Electron Diatomics. Molecules 2024, 29(22), 5396-5396.

169. Alberto Girlando*, Role of Interchain Interactions in the Neutral-Ionic Phase Transition. Crystal Growth & Design 2024.

170. Yang Xu; Chang Zhao; Cuihong Sun; Yanli Zeng, Carbon–Bromide Bond Activation by Bidentate Halogen, Chalcogen, Pnicogen, and Tetrel Bonds. The Journal of Physical Chemistry A 2024.

171. Shiping Chen; Fuming Ying; Wei Wu; Peifeng Su*, Energy Decomposition Analysis Method Based on the Constrained Active Space Unrestricted Mean-Field Method. The Journal of Physical Chemistry A 2024.

172. Manuel Yáñez; Otília Mó; M. Merced Montero‐Campillo; Ibón Alkorta; José Elguero, Unexpected Enhanced acidity of Diborane-Nitrogen Base complexes. Chemical Physics Letters 2024. 141782-141782.

173. Nihad Mekarba; Ferial Krid*; Youghourta Belhocine; Abdelaziz Bouhadiba; Seyfeddine Rahali; Francisxavier Paularokiadoss; Ridha Ben Said; Najoua Sbei; Mahamadou Seydou, Unraveling boric acid interactions with macrocyclic hosts: DFT insights into the key role of hydrogen bonding in complex stabilization. Theoretical Chemistry Accounts 2024, 144(1).

174. Binod Kumar Oram; Monu Monu; Anjana Kothari; Biman Bandyopadhyay, Competition between C−H‧‧‧S and S–H‧‧‧Cl H-bonds in CHCl3-H2S complex: A combined matrix isolation IR spectroscopic and quantum chemical investigation. Physical Chemistry Chemical Physics 2024.

175. Mercedes Kukułka; Olga Żurowska; Mariusz P. Mitoraj; Artur Michalak, ETS-NOCV description of chemical bonding: from covalent bonds to non-covalent interactions. Journal of Molecular Modeling 2024, 31(1).

176. Jason Shearer; David K. Wilson, Nature of the Nickel-Halogen Bond in NiX+ Compounds (X = F, Cl, Br, I): A Multireference Configuration Interaction and Ab Initio Valence Bond Study. Inorganic Chemistry 2024.

177. Fábio J. Amorim; Giovanni F. Caramori*, Exploring the Capability of Mechanically Interlocked Molecules in Anion Recognition: A Computational Insight. ACS Physical Chemistry Au 2024, 5(1), 101-111.

178. Mirjana M. Radanović; Ljiljana S. Vojinović‐Ješić; Niko S. Radulović; Vidak Raičević; Vukadin M. Leovac; Marko V. Rodić, Unexpected Products of Salicylidene-Aminoguanidine Reactions with Metal Ions—Synthesis and Structural Aspects. Organics 2024, 5(4), 623-639.

179. Dina Lara; Néstor Gutiérrez‐Sánchez; Sebastián Miranda‐Rojas*; Fernando Mendizábal*, The Noncovalent Interaction in Dinuclear Bridged Gold(I) Complexes: A Theoretical Study. The Journal of Physical Chemistry A 2024.

180. Shailja Jain; David Danovich; Slavko Radenković*; Sason Shaik*, Unraveling the Bonding and Aromaticity of Pentazole, Pentaphosphole, and Cyclopentadiene Anions: A Comprehensive Study. Journal of the American Chemical Society 2024.