1. Michel V. Heinz; Emma Gorgas; Nicole Maser; Arne Lüchow*, Probability Density Analysis Reveals Substantial Differences Between the Dinitrogen and Acetylene Triple Bonds. Journal of Computational Chemistry 2025, 46(4).

2. Florian Kreuter; Ralf Tonner, Energy Decomposition Analysis for excited states: An Extension based on TDDFT. Physical Chemistry Chemical Physics 2025.

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. Chang Zhao; Ying Li; Wen‐Kai Chen; Yanli Zeng*, Computational Study of Hypervalent Chalcogen Bond Catalysis on the Hydroarylation of Styrene with Phenol: O-Activation vs π-Activation. The Journal of Organic Chemistry 2025.

5. Denisse Rivas-Navia; Jean‐Pierre Mbakidi; Esther Torrens; Sandrine Bouquillon; Christophe Bengoa, Extraction of protein from Alphitobius diaperinus larvae (lesser mealworm) powder using tailored bio-based ionic liquids. Food and Bioproducts Processing 2025.

6. 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.

7. Dmitri G. Fedorov; Diego Inostroza; Bastien Courbière; Frédéric Guégan; Julia Contreras‐García; Seiji Mori, Decomposition Analysis for Visualization of Noncovalent Interactions Based on the Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation 2025.

8. 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.

9. Chenru Ji; Yueyang Zhang; Fuming Ying; Chen Zhou; Wei Wu, Low-Rank Algorithms for Ab Initio Valence Bond Approaches. Journal of Chemical Theory and Computation 2025.

10. 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.

11. 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).

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

13. Mingjia Zhang; Junjing Gu; Yi Zhao*, AuI Complexes with Planar Tetracoordinate Carbon and Their Catalytic Activity for the Rearrangement of Allylic Acetates: A Computational Study. ACS Omega 2025.

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

15. Weiqing Xu; Ruichao Dong; Xincheng Wang; Ahai Chen; Yuhai Jiang, Ultrafast fragmentation dynamics of carbon dioxide trication induced by an intense laser field: Transient deformation route vs direct Coulomb repulsion. The Journal of Chemical Physics 2025, 162(11).

16. Qiuhao Yi; Siyang Ye; Haiming Wu; Yuxi Tian; Zhixun Luo, Gas-phase synthesis and soft-landing deposition of imidazole clusters with narrowband emission. Science China Chemistry 2025.

17. 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).

18. Erik Lindahl; Ran Friedman*, Estimation of Absolute Binding Free Energies for Drugs That Bind Multiple Proteins. Journal of Chemical Information and Modeling 2025.

19. Elena A. Trusova; А. Н. Кириченко; Igor V. Zagaynov; I. V. Ponomarev; Asya M. Afzal, Effect of Oxygen‐Free Graphene Sheets on the Rate of Surface Exchange Processes in the Composites Based on Transition Metal Oxides. Energy Technology 2025.

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