2024
1. Chai, S.; Yu, Y.; Yang, D.; Zhou, Y.; Xie, D., Full quantum calculations of the line shape for H2O perturbed by Ar at temperatures from 20 to 300 K. The Journal of Chemical Physics, 161, 044305 (2024).
2. Chen, J.; Gao, Q.; Zhou, L.; Hu, X.; Xie, D., Isotope Effects on State-to-State Photodissociation Dynamics of D2S in Its First Absorption Band. The Journal of Physical Chemistry A, 128, 1892-1901 (2024).
3. Gao, Q.; Chen, J.; Hu, X.; Xie, D., Theoretical study on photodissociation dynamics of vibrational excited states of H2S in the first absorption band. Chinese Journal of Chemical Physics, 37, 221-229 (2024).
4. Guo, X.; Jiang, Y.; Xie, D.; Zhou, Y., Computational investigation on the binding modes of PET polymer to PETase. Journal of Biomolecular Structure and Dynamics, 42, 6842-6849 (2024).
5. Li, Y.; Hu, X.; Xie, D., The microscopic formation mechanism of O+H2 products from photodissociation of H2O. Chinese Journal of Structural Chemistry, 43, 100274 (2024).
6. Wang, J.; Xie, C.; Hu, X.; Guo, H.; Xie, D., Impact of Geometric Phase on Dynamics of Complex-Forming Reactions: H + O2 → OH + O. The Journal of Physical Chemistry Letters, 15, 4237-4243 (2024).
7. Xu, C.; Wei, Z.; Hu, H.; Hu, X.; Xie, D., Theoretical Investigation of Rate Coefficients and Dynamical Mechanisms for N + N + N Three-Body Recombination Based on Full-Dimensional Potential Energy Surfaces. Molecules, 29, 4933 (2024).
8. Xu, C.; Zhang, S.; Zan, X.; Hu, H.; Xie, D.; Hu, X., Formation Mechanisms of Electronically Excited Nitrogen Molecules from N + N2 and N + N + N Collisions Revealed by Full-Dimensional Potential Energy Surfaces. The Journal of Physical Chemistry A, 128, 225-234 (2024).
9. Yu, Y.; Yang, D.; Hu, X.; Xie, D., ABLRI: A program for calculating the long-range interaction energy between two monomers in their non-degenerate states. The Journal of Chemical Physics, 160, 172501 (2024).
10. Yu, Y.; Yang, D.; Zhou, Y.; Xie, D., A New Full-Dimensional Ab Initio Intermolecular Potential Energy Surface and Rovibrational Energies of the H2O–H2 Complex. The Journal of Physical Chemistry A, 128, 170-181 (2024).
11. Zhang, S.; Chen, Q.; Zhang, L.; Li, J.; Hu, X.; Xie, D., Dynamics studies for the multi-well and multi-channel reaction of OH with C2H2 on a full-dimensional global potential energy surface. Physical Chemistry Chemical Physics, 26, 7351-7362 (2024).
12. Zhang, S.; Hu, X.; Xie, D., Mode-Specific Dynamics Studies for the Multichannel C2H2 + OH Reaction. The Journal of Physical Chemistry A, 128, 6695-6702 (2024).