161. Jianhua Liu; Lei Xu; Wen Wei; Zhu‐Lian Wu; Tian Cai; Yanmin Huang; Yu Lan; Qi‐Xiang Guo, 1,4-Arylalkylation of Butadiene with Aryl Bromides and Amino Acids Enabled by Photo-Induced Chiral Aldehyde/Palladium Catalysis. ACS Catalysis 2025. 15734-15744.

162. Yanjiang Wang; Wenkai Chen; Yanli Zeng, The Important Role of the Polarization Effect in Cationic Hypervalent Chalcogen Bonds Catalysis. Chemistry - A European Journal 2025.

163. Shuchang Luo; Li‐Hua Gan, Theoretical Prediction of the Magnetic Blocking Temperature of Dysprosium-Based Metallofullerene Single-Molecule Magnets. The Journal of Physical Chemistry A 2025, 129(37), 8499-8508.

164. Ângela G. L. L. de Andrade; Rosilene Fressatti Cardoso; Jéssica de Bona; Luís Henrique da Silveira Lacerda; Camila Fabiano de Freitas; Alexandre Luís Parize, Interaction and solubility studies of curcumin in the presence of bioenhancing agents. Journal of Molecular Liquids 2025. 128521-128521.

165. Jia Wei; Rui Ma; Jinshuai Song; Yandong Duan; Xiaoyan Li; Huaiyu Zhang; Yirong Mo, Distinct Difference in the Geometries of NCCL – Anions (L = N 2 , CO, CS): A Balance Between π Conjugation and Steric Repulsion. Inorganic Chemistry 2025.

166. Xin Wang; Zhihao Niu; Qingzhong Li; Steve Scheiner, Strong Triel Bonds with Be as Electron Donor. Inorganic Chemistry 2024.

167. Jakob S. Kottmann; Francesco Scala, Quantum Algorithmic Approach to Multiconfigurational Valence Bond Theory: Insights from Interpretable Circuit Design. Journal of Chemical Theory and Computation 2024, 20(9), 3514-3523.

168. Amin Kiani; Wentong Zhou; Lawrence M. Wolf, Intermolecular interaction potential maps from energy decomposition for interpreting reactivity and intermolecular interactions. 2024.

169. Yueyang Zhang; Xuewei Xiong; Wei Wu; Peifeng Su, Real-space energy decomposition analysis method for qualitative and quantitative interpretations. The Journal of Chemical Physics 2024, 161(8).

170. Tommaso Giovannini, Kohn–Sham fragment energy decomposition analysis. The Journal of Chemical Physics 2024, 161(10).

171. 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.

172. 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.

173. 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.

174. Sneha Anna Sunny; A. S. Prakash; Rafa Almeer; Renjith Thomas, Mapping the Interaction Landscape of Adenosine and Minoxidil Sulfate Using an Independent Gradient Model Based on Hirshfeld Partition and Interaction Region Indicator. The Journal of Physical Chemistry B 2024.

175. 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.

176. 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.

177. Sneha Anna Sunny; A. S. Prakash; Rafa Almeer; Renjith Thomas, Mapping the Interaction Landscape of Adenosine and Minoxidil Sulfate Using an Independent Gradient Model Based on Hirshfeld Partition and Interaction Region Indicator. The Journal of Physical Chemistry B 2024.

178. Chaowei Yin; Hebo Ye; Haitao Yu; Hanxun Zou; Lei You, Aromatic‐Carbonyl Interactions as an Emerging Type of Non‐Covalent Interactions. Advanced Science 2024, 11(22).

179. Yin Zhu; Zhikai Cao; Liming Che; Haiqiang Lin; Quancong Zhang; Hua Zhou, A pioneering study on EDOT recovery from the PEDOT wastewater: Integration of COSMO-SAC prediction, experiment, and process simulation. Journal of Cleaner Production 2024. 142082-142082.

180. Yueyang Zhang; L. Yan; Wei Wu; Peifeng Su, Energy decomposition analysis method using density matrix formulation. The Journal of Chemical Physics 2024, 160(17).