2025
1. Guo, X.; Xie, D.; Zhou, Y., QM/MM-MD Studies on the Degradation Mechanism and Size Effect of PET by PETase. The Journal of Physical Chemistry B, 129, 5400-5410 (2025).
2. Guo, X.; Zhou, Y.; Xie, D., Theoretical Studies on the Deacylation Stage of the Hydrolysis of PET Heptamer by PETase. Chemical Research in Chinese Universities, 41, 1076-1083 (2025).
3. Jiang, B.; Cheng, C.; Yang, D.; Guo, H.; Xie, D.; Shen, X., Dynamics of collision-induced energy transfer. Fundamental Research, 5, 1966-1968 (2025).
4. Li, X.; Wang, J.; Chen, J.; Han, S.; Hu, X.; Xie, D., Photodissociation Dynamics of H2S via the 31A′ State: Dominance of Dual Intersection-Induced Barriers. The Journal of Physical Chemistry Letters, 16, 12777-12786 (2025).
5. Liu, Y.; Yang, D.; Guo, H.; Xie, D., Visualizing Stereodynamics in Cold Collisions through Shape Resonance Wavefunctions. The Journal of Physical Chemistry Letters, 16, 1796-1801 (2025).
6. Ran, P.; Wei, F.; Xiang, B.; Qiu, A.; Tian, B.; Xu, X.; Dai, L.; Zhang, H.; Wang, F.; Sun, Y.; Lv, Y.; Hu, X.; Xie, D.; Ding, M., Efficient, Versatile, and Durable Electrocatalytic Nitroaromatic-to-Arylamine Reduction via Heteroatom-Site Hydrogen-Atom Transfer. Journal of the American Chemical Society, 147, 37414-37427 (2025).
7. Sha, X.; Chen, Z.; Xie, D.; Zhou, Y., Modeling Enzyme Reaction and Mutation by Direct Machine Learning/Molecular Mechanics Simulations. Journal of Chemical Theory and Computation, 21, 4335-4346 (2025).
8. Wang, J.; Hu, X.; Guo, H.; Xie, D., Cold H + O2 collisions: Impact of resonances, geometric phase, and alignment. The Journal of Chemical Physics, 162, 074301 (2025).
9. Wei, Z.; Hu, X.; Yang, D.; Guo, H.; Xie, D., Vibrationally Dependent Stereodynamic Control of Scattering Resonances in Cold CO + H2 Collisions. The Journal of Physical Chemistry A, 129, 10463-10471 (2025).
10. Yang, C.; Wu, C.; Xie, W.; Xie, D.; Hu, P., General reactive element-based machine learning potentials for heterogeneous catalysis. Nature Catalysis, 8, 891-904 (2025).
11. Yu, Y.; Hu, X.; Guo, H.; Xie, D., Long-Range Interaction between Molecules with Electronic Degeneracy: Beyond the Born–Oppenheimer Approximation. JACS Au, 5, 5079-5088 (2025).
12. Zhang, H.; Chen, Q.; An, F.; Guo, H.; Xie, D.; Xu, W.; Hu, X.; Han, S., Revealing Transition State Signatures in Collisional Vibrational Quenching Aided by Conical Intersections. The Journal of Physical Chemistry Letters, 16, 7567-7574 (2025).
13. Zhang, T.; Wang, J.; Yang, D.; Xie, D., Full-Dimensional Time-Independent Quantum Dynamics Approach to Rovibrationally Inelastic Scattering between Triatomic and Diatomic Molecules: A Case Study for H2O + H2. Journal of Chemical Theory and Computation, 21, 11365-11376 (2025).