Yongle Li

Research Interests

  • Studying chemical reactions in gas phase using ring polymer molecular dynamics (RPMD) method.
  • Investigating functional organic materials, such as ferroelectrics.
  • Studying mechanisms of chemical reactions in enzyme using QM/MM method.
  • Studying electronic structures of molecules using ab initio methods.
  • Modeling spectra of molecules, such as UV-vis spectra and NMR spectra.
  • Simulating of the structure and properties of biology systems, including proteins, metalloproteins, and membranes.
  • Calculating free energy within biology systems, using MM/PBSA, thermodynamic integration, and other enhanced sampling techniques.
Title: Associate Professor
Email: yongleli@shu.edu.cn
Highlighted publications
  1. Huang, Y.; Hu, P.; Song, J.; Li, Y.; Stroppa, A., Molecular dynamics simulations of ferroelectricity in di-isopropyl-ammonium halide molecular crystals. Chemical Physics Letters 2019. (Accepted on June 6, 2019)
  2. Wang, H.; Fang, J.; Yang, H.; Song, J.; Li, Y., Ring-polymer molecular dynamical benchmarks for X + H2 insertion reactions. Chemical Physics Letters 2019. (Accepted on June 5, 2019)
  3. Li, R.-Q.; Wang, B.-L.; Gao, T.; Zhang, R.; Xu, C.; Jiang, X.; Zeng, J.; Bando, Y.; Hu, P.; Li, Y., Monolithic electrode integrated of ultrathin NiFeP on 3D strutted graphene for bifunctionally efficient overall water splitting. Nano Energy 2019, 58, 870-876.
  4. Hu, P.; Hu, S.; Huang, Y.; Reimers, J. R.; Rappe, A. M.; Li, Y.; Stroppa, A.; Ren, W., Bio-Ferroelectric Properties of Glycine Crystals. The journal of physical chemistry letters 2019.
  5. Zhu, T.; Wu, C.; Song, J.; Reimers, J. R.; Li, Y., Polarization effect within a protein crystal: A molecular dynamics simulation study. Chemical Physics Letters 2018, 706, 303-307.
  6. Li, R.-Q.; Hu, P.; Miao, M.; Li, Y.; Jiang, X.-F.; Wu, Q.; Meng, Z.; Hu, Z.; Bando, Y.; Wang, X.-B., CoO-modified Co4N as a heterostructured electrocatalyst for highly efficient overall water splitting in neutral media. Journal of Materials Chemistry A 2018, 6 (48), 24767-24772.
  7. Thompson, K. M.; Gao, Y.; Marshall, P.; Wang, H.; Zhou, L.; Li, Y.; Guo, H., Experimental and theoretical studies of the reactions of ground-state sulfur atoms with hydrogen and deuterium. The Journal of chemical physics 2017, 147 (13), 134302.
  8. Zhou, Z.; Zhou, X.; Wang, X.; Jiang, B.; Li, Y.; Chen, J.; Xu, J., Ultrafast excited-state dynamics of cytosine aza-derivative and analogues. The Journal of Physical Chemistry A 2017, 121 (14), 2780-2789.
  9. Hu, S.; Gao, H.; Qi, Y.; Tao, Y.; Li, Y.; Reimers, J. R.; Bokdam, M.; Franchini, C.; Di Sante, D.; Stroppa, A., Dipole order in halide perovskites: Polarization and Rashba band splittings. The Journal of Physical Chemistry C 2017, 121 (41), 23045-23054.
  10. Zuo, J.; Li, Y.; Guo, H.; Xie, D., Rate coefficients of the HCl+ OH→ Cl+ H2O reaction from ring polymer molecular dynamics. The Journal of Physical Chemistry A 2016, 120 (20), 3433-3440.
  11. Bai, M.; Lu, D.; Li, Y.; Li, J., Ring-polymer molecular dynamical calculations for the F+HCl→HF+Cl reaction on the ground 12A′ potential energy surface. Physical Chemistry Chemical Physics 2016, 18 (47), 32031-32041.
  12. Arseneau, D. J.; Fleming, D. G.; Li, Y.; Li, J.; Suleimanov, Y. V.; Guo, H., Rate coefficient for the 4Heμ+CH4 reaction at 500 K: Comparison between theory and experiment. The Journal of Physical Chemistry B 2015, 120 (8), 1641-1648.
  13. Zhou, Y.; Wang, S.; Li, Y.; Zhang, Y., Born–Oppenheimer ab initio QM/MM molecular dynamics simulations of enzyme reactions. In Methods in enzymology, Elsevier: 2016; Vol. 577, pp 105-118.

  • Young faculty supporting project, 2017
  • Young Eastern Scholar, 2017
  • Theoretical study of chemical reaction rate using Ring-Polymer Molecular Dynamics (RPMD), 2016-2018

  • 统计物理(钱院),Python数值计算基础,物理中的机器学习
  • 计算物理(研究生)

  • Reviewer of Physics Letters A, and Journal of Physical Chemistry A
  • 审稿人:Physics Letters A,JPC A

  • Member of Chinese Society of Chemistry 中国化学会会员
  • Member of Chinese Society of Physics 中国物理学会会员