1. 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.

2. 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).

3. 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.

4. 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.

5. 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.

6. 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.

7. Shaobin Miao; Xiaotian Sun; Yu Zhang; Weizhou Wang, Chalcogen-Bonded [Se–N]2 Cyclic Supramolecular Synthons Enhanced by Halogen Bonds: Studies in the Gas Phase and Crystalline Phase. International Journal of Molecular Sciences 2025, 26(5), 2324-2324.

8. Haniyeh Baluch; Ali Ebrahimi; Najmeh Mostafavi, Quantum mechanical insights into the structural and conformational features of benzimidazolium ionophore and its ion pairs. Computational and Theoretical Chemistry 2025. 115147-115147.

9. Jinqiang Liu; Yu Zhang; Weizhou Wang, Trifurcated Chalcogen Bond: Design and Synthesis. The Journal of Physical Chemistry A 2025.

10. А. Н. Исаев, Insight into the nature of the C…H-cl/Li-cl interactions in complexes of methane and ethane with hydrogen chloride and lithium chloride. Chemical Physics Letters 2025. 142092-142092.

11. 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).

12. Hongbin Zhou; Shunhua Li; Qingzhong Li; Steve Scheiner, Revisiting the Methyl Group as a Nonconventional Electron Donor in Triel, Tetrel, Pnictogen, Chalcogen, and Halogen Bonding. The Journal of Physical Chemistry A 2025, 129(34), 7819-7831.

13. 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, 64(34), 17387-17398.

14. Dong Xie; J.Y. You; Xian‐Hui He; Hao Qiu; Zhiyong Zhang; Ge Gao; Weichun Ye; Bing Han; Pan-Pan Zhou; Zhaoyong Yang, Theoretical and experimental verifications of intermolecular σ-hole⋯n and π-hole⋯n interactions between bromopentafluorobenzene and triethylenediamine. Journal of Molecular Spectroscopy 2025. 112053-112053.

15. 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).

16. Dmitri G. Fedorov, Polarization and basis set superposition error in interaction energies in the fragment molecular orbital method. The Journal of Chemical Physics 2025, 163(14).

17. Jingmei Yang; Ran Friedman, Inhibition of FLT3-induced signalling in refractory acute myeloid leukaemia. Bioorganic Chemistry 2025. 108424-108424.

18. Karthikadevi Krishnasamy; Thangavel Subramani, Molecular-Scale Insights into Hydrogen Bond Interaction and Proton Transfer on Carbon Dot and Amantadine. Journal of Molecular Structure 2025. 142596-142596.

19. 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).

20. Rodolpho L. R. Alves; Ezequiel F. V. Leitão; Elizete Ventura; Silmar A. do Monte, A Genuine Hydrocarbon Ion Pair More Stable Than Its Covalent Counterpart. A Computational Study. Journal of Computational Chemistry 2025, 46(8).