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62. Yao Li; Nereida Hidalgo; Samuel M. Bhutto; Nicholle B. Chew; Brandon Q. Mercado; Patrick L. Holland*; Hui Chen*, Alkali Metal Control of Triplet-Mediated C–H Activation in Iron-Mediated Coupling of Dinitrogen and Benzene. Inorganic Chemistry 2025.

63. Xiaohui Wang; Zijing Wu; Zhihao Gong; D. Muhammad; Bin Hu; Peifeng Su; Zhaoxi Sun, From binding to detox: A predictive framework for supramolecular drug capture by cucurbiturils. The Journal of Chemical Physics 2025, 163(8).

64. 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.

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

66. , Extension of the Jordan-Wigner mapping to nonorthogonal spin orbitals for quantum computing application to valence bond approaches. Advances in quantum chemistry 2025.

67. 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.

68. 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.

69. Forough Rezaie; Mohammad H. Kowsari*, Capturing the Effect of Anion Type on the Intermolecular Interactions between Water and Imidazolium-Based Ionic Liquids: A Comparative DFT Study. The Journal of Physical Chemistry B 2025.

70. Zhenling Wang; Kevin Ikeda; Hengyuan Shen; Matthias Loipersberger; Alexander Zech; Abdulrahman Aldossary; Teresa Head‐Gordon; Martin Head‐Gordon, Second-Generation Energy Decomposition Analysis of Intermolecular Interaction Energies from the Second-Order Mo̷ller–Plesset Theory: An Extensible, Orthogonal Formulation with Useful Basis Set Convergence for All Terms. Journal of Chemical Theory and Computation 2025.

71. Xun Wu; Peikun Zheng; T. Chen; Chen Zhou; Peifeng Su; Wei Wu, A Density Functional Valence Bond Study on the Excited States. Molecules 2025, 30(3), 489-489.

72. Baode Zhang*; Snežana D. Zarić*; Sonja S. Zrilić; И. В. Гофман*; Barbara Heck; Günter Reiter, London dispersion forces and steric effects within nanocomposites tune interaction energies and chain conformation. Communications Chemistry 2025, 8(1).

73. Antonio Frontera; Saeedreza Emamian, Interplay of Tetrel, Hydrogen, and Halogen Bonds in F3GeOCl and HCN Complexes: A Comprehensive Theoretical Study of Dimers, Trimers, and Tetramers. The Journal of Physical Chemistry A 2025.

74. Sen Wang; Mengqi Zhang; Yulong Zhang; Zhengdong Lei; Qihong Feng; Shiqian Xu; Jiyuan Zhang, Mechanisms of CO2 huff and puff enhanced oil recovery and storage within shale nanopores. Chemical Engineering Journal 2025. 160098-160098.

75. 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.

76. Eugene A. Katlenok*; Anton V. Rozhkov; Maxim L. Kuznetsov; Vitalii V. Suslonov; Vadim Yu. Kukushkin*, Dichotomy of π-stacking-directing noncovalent forces in organic–inorganic planar assemblies: the case of halo-substituted benzoquinones π-stacked with a platinum(ii) square-plane. Inorganic Chemistry Frontiers 2024, 11(4), 1252-1265.

77. Xun Wu; Chan Cao; Chen Zhou*; Wei Wu*, Hybrid Density Functional Valence Bond Method with Multistate Treatment. Journal of Chemical Theory and Computation 2024, 20(3), 1157-1168.

78. Blair Welsh; Andrés S. Urbina; Tuan A. Ho; Susan B. Rempe; Lyudmila V. Slipchenko*; Timothy S. Zwier*, Capturing CO2 in Quadrupolar Binding Pockets: Broadband Microwave Spectroscopy of Pyrimidine-(CO2)n, n = 1,2. The Journal of Physical Chemistry A 2024, 128(6), 1124-1133.

79. Dmitri G. Fedorov*, Analysis of Site Energies and Excitonic Couplings: The Role of Symmetry and Polarization. The Journal of Physical Chemistry A 2024, 128(6), 1154-1162.

80. Lorenzo Baldinelli; Filippo De Angelis; Giovanni Bistoni*, Unraveling Atomic Contributions to the London Dispersion Energy: Insights into Molecular Recognition and Reactivity. Journal of Chemical Theory and Computation 2024, 20(5), 1923-1931.