61. Isaiah O. Betinol; Yutao Kuang; Brian P. Mulley; Jolene P. Reid, Controlling Stereoselectivity with Noncovalent Interactions in Chiral Phosphoric Acid Organocatalysis. Chemical Reviews 2025.

62. Zhenping Tang; Fuxing Wei; Jian Song; Yuanyuan Gao; Yi Duan; Chao Xiang; Zheng Gong; Feiyu Zhu; Yinglong Su; Jinsong Wang; Shuai Zhou, Unraveling the influence of pH on uranium adsorption by polystyrene microplastics: An integrated experimental-density functional theory analysis. Chemical Engineering Journal 2025. 160233-160233.

63. Mariia V. Ivonina; Yuuichi Orimoto; Yuriko Aoki, Through‐Space/Through‐Bond Energy Decomposition Analysis Clarifies the Mechanism of Transition Mutation in DNA Containing O6‐Methylguanine Lesion. Journal of Computational Chemistry 2025, 46(11).

64. Shuang‐Long Wang; You Wang; Lei Zhang; Yue‐Ru Zhou; Guo‐Hong Tao; Ling He, Competitive Coordination Induced Transformation of Metal‐organic Frameworks to 10 nm Scale Nanocrystals. Small 2025.

65. Miao Guo; Xun Wu; Wei Wu; Chen Zhou, Ab Initio Valence Bond Molecular Dynamics: A Study of SN2 Reaction Mechanisms. The Journal of Physical Chemistry A 2025, 129(9), 2361-2370.

66. Ran Friedman, Density Functional Theory Calculations Unravel the Structure and Dynamics of NaClO4 and NaPF6 Salts in Sodium-Ion Batteries. The Journal of Physical Chemistry C 2025.

67. Yuan Xu, Unraveling cation–cation “attraction” in argentophilic interaction in 2,2′-bipydine coordinated silver complex. The Journal of Chemical Physics 2025, 162(11).

68. Xuewei Xiong; Yueyang Zhang; Wei Wu; Peifeng Su, Energy decomposition analysis method with the DFT-in-xTB embedding strategy for intermolecular interactions in large systems. The Journal of Chemical Physics 2025, 162(12).

69. Dong‐Ping Chen; Wen Ma; Chunhong Yang; Ming Li; Zhao‐Zhen Zhou; Yang Zhang; Xi‐Cun Wang; Zheng‐Jun Quan, Theoretical Study of the Synergistic Effect of Hydroxymethanesulfonic Acid With Ammonia/Methylamine/Dimethylamine/Water in the Clustering. International Journal of Quantum Chemistry 2025, 125(8).

70. Changwei Wang; Yirong Mo, Interpreting Non-covalent Interactions with the Block-Localized Wavefunction (BLW) Method. Structure and bonding 2025.

71. Nelson Barrios; José G. Parra; Peter Iza; Richard A. Venditti; Lokendra Pal, Density Functional Theory Study of the Cellobiose Model System for Unveiling Cellulose–Water Interactions to Enhance Dewatering and Drying. The Journal of Physical Chemistry A 2025.

72. Zijing Wu; Peifeng Su, GKS-EDA Method for Intermolecular Interactions in Complex Systems. Structure and bonding 2025.

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

74. 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.

75. Ke‐Yong Wang; Shuo Zhang; Zhewei Li; Wei Li; Hexiang Qi; Yanhui Tang; Ming Lei, A DFT study on the base-catalyzed allylic rearrangement reaction of enol phosphate. RSC Advances 2025, 15(42), 35175-35181.

76. Enhua Zhang; Hajime Hirao, Exploring Bonding in Bioinorganic Chemistry: Ab Initio Valence Bond Calculations of Iron(II)‐CO and Iron(IV)‐Oxo Units in Cytochrome P450 under Oriented External Electric Fields. Chemistry - Methods 2025.

77. Zhiying Zhao; Ting Chen; Kang Zhou; Peifeng Su; Zhaoxiong Xie; You‐Gui Huang; Lingyi Meng; Zi‐Ang Nan; Can‐Zhong Lu, The Role of Amide-π Stacking in Resolving the DMF-Benzene Miscibility Paradox. The Journal of Physical Chemistry Letters 2025. 11064-11073.

78. Miao Guo; Xun Wu; Wei Wu; Chen Zhou, Ab Initio Valence Bond Molecular Dynamics: A Study of SN2 Reaction Mechanisms. The Journal of Physical Chemistry A 2025, 129(9), 2361-2370.

79. 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.

80. Chen Zhou; Xun Wu; Fuming Ying; Wei Wu, Ab Initio Valence Bond Theory for Strongly Correlated Systems. Journal of Chemical Theory and Computation 2025, 21(13), 6243-6257.