281. 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.

282. Xuhui Lin; Xiao-Li Lu; Shenghui Tang; Wei Wu; Yirong Mo, Multiconfigurational actinide nitrides assisted by double Möbius aromaticity. Chemical Science 2024, 15(21), 8216-8226.

283. Chenyu Zeng; Yaqi Li; Hangjing Zheng; Mingxing Ren; Wei Wu; Zhenhua Chen, Nature of ultrafast dynamics in the lowest-lying singlet excited state of [Ru(bpy)3]2+. Physical Chemistry Chemical Physics 2024, 26(8), 6524-6531.

284. Manuel Yáñez; Otília Mó; M. Merced Montero‐Campillo; Ibón Alkorta; J. Elguero, Hydride and halide abstraction reactions behind the enhanced basicity of Be and Mg clusters with nitrogen bases. Journal of Computational Chemistry 2024.

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

286. Dong‐Ping Chen; Wen Ma; Chunhong Yang; Ming Li; Zhao‐Zhen Zhou; Yang Zhang; Zheng‐Jun Quan, Interaction between hydroxymethanesulfonic acid and several organic compounds and its atmospheric significance. Journal of Molecular Graphics and Modelling 2024. 108782-108782.

287. Xinru Peng; Jiayao Li; Yakun Fan; Xubin Wang; Shiwei Yin; Changwei Wang; Yirong Mo, Solvent Effect on Dative and Ionic Bond Strengths: A Unified Theory from the Potential Analysis and Valence Bond (VB) Computation. Chemistry - A European Journal 2024.

288. Huaiyu Zhang; Xinyu Li; Qingrui Lu; Jinshuai Song; Yandong Duan; Yanli Zeng; Yirong Mo, Lewis Base and Metal Cation-Assisted Isomerization of Disilyne. Organometallics 2024, 43(18), 2104-2112.

289. Dong‐Ping Chen; Wen Ma; Ming Li; Zhao‐Zhen Zhou; Yang Zhang; Xi‐Cun Wang; Zheng‐Jun Quan; Wang Wenliang, Atmospheric implications of hydrogen bonding between methanesulfonic acid and 12 kinds of N-containing compounds. Computational and Theoretical Chemistry 2024. 114879-114879.

290. Anupam Yadav; Wurood J. Rajab; Wadi B. Alonazi; Aiman Mohammed Baqir Al‐Dhalimy; A.H. Shather; Abdullah Hasan Jabbar; Alaa A. Omran; Majli Nema Hawas; Ahmed Elawady, OsO4 detection by a Ni-decorated boron nitride nanocluster: a density functional theory study. Bulletin of Materials Science 2024, 47(3).

291. Chang Zhao; Mengmeng Wang; Yanli Zeng, Activation of Alkenes via Chalcogen Bond: Chalcogen•••π Bond Catalyzed the Diels‐Alder Reaction of 2‐Vinylindoles. European Journal of Organic Chemistry 2024.

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

293. 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.

294. Chen Zhou; Fuming Ying; Wei Wu, Chemical Concepts from Ab Initio Valence Bond Theory. 2024. 23-42.

295. Tambua Neville Milo; Jean Hubert Nono; Che Dieudonné Tabong; Ndikontar Maurice Kor; Agwara Moïse Ondoh; Divine Mbom Yufanyi‬, Synthesis, characterization, thermal studies, Hirshfeld surface analysis and DFT study of a strontium(II) thiocyanate complex templated by hexamethylenetetramine. Journal of Molecular Structure 2024. 138232-138232.

296. 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.

297. Tayebeh Hadadi; Mehdi Shahraki; Pouya Karimi, Synergetic effects of inter- and intramolecular hydrogen bonding interactions in XC 5 H 3 HC = Y···HO···H 2 O 2 complexes (X = N, P, As and Sb; Y = O, S and NH): the role of aromaticity and exchange interactions. Molecular Simulation 2024, 50(11), 676-686.

298. Denisse Rivas-Navia; Jean‐Pierre Mbakidi; Esther Torrens; Sandrine Bouquillon; Christophe Bengoa, Buffalo Powder Protein Precipitation Using Tailored Bio-Based Ionic Liquids. 2024.

299. Yue Yang; Jialing Yu; Xiankai Jiang; Keqiang Lai; Junjian Miao, Insight into the interaction between amino acids and SO2: Detailed bonding modes. Research Square (Research Square) 2024.

300. Valeria Bedoya; Vladimir Rodríguez; Luís Rincón; Cesar H. Zambrano; Luis E. Seijas; F. Javier Torres, KLD: A Program to Elucidate the Localization of the Fermi and Coulomb Holes in Molecular Systems. Research Square (Research Square) 2024.