Yongle Li


  1. Li, Y. L.; Han, L.; Mei, Y.; Zhang, J. Z. H.; Time-dependent density functional theory study of absorption spectra of metallocenes. Chemical Physics Letters 2009482(4–6), 217-222.
  2. Tong, Y.; Mei, Y.; Li, Y. L.; Ji, C. G. and Zhang, J. Z. H.; Electrostatic Polarization Makes a Substantial Contribution to the Free Energy of AvidinBiotin Binding. Journal of the American Chemical Society. 2010132(14), 5137-5142.
  3. Duan, L.; Mei, Y.; Li, Y. L.; Zhang, Q.; Zhang, D. and Zhang, J. Z. H.; Simulation of the thermodynamics of folding and unfolding of the Trp-cage mini-protein TC5b using different combinations of force fields and solvation models. SCIENCE CHINA Chemistry. 2010, 53(1): 196-201.
  4. Li, Y. L.; Mei, Y.; Zhang, D. W.; Xie, D. Q.; Zhang, J. Z. H.; Structure and Dynamics of a Dizinc Metalloprotein: Effect of Charge Transfer and Polarization. The Journal of Physical Chemistry B 2011115(33), 10154-10162.
  5. Jiang, B.; Han, L.; Li, Y. L.; Zhao, X. L.; Lei, Y.; Xie, D. Q. and Zhang, J. Z. H.; Combined Theoretical and Experimental Study on High Diastereoselective Chirality Transfer Based on [2.2]Paracyclophane Derivative Chiral Reagent. Journal of Organic Chemistry. 201277(4), 1701-1709.
  6. Mei, Y.; Li, Y. L.; Zeng, J. and Zhang, John Z. H.; Electrostatic polarization is critical for the strong binding in streptavidin-biotin system. Journal of Computational Chemistry201233(15), 1374-1382.
  7. Li, Y.; Guo, H.; Atomistic simulations of an antimicrobial molecule interacting with a model bacterial membrane. Theoretical Chemistry Accounts 2012132(1), 1303-1310.
  8. Li, Y.; Suleimanov, Y. V.; Li, J.; Green, W. H.; Guo, H.; Rate coefficients and kinetic isotope effects of the X + CH4à CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics. The Journal of Chemical Physics 2013138(9), 094307-094309.
  9. Li, Y.; Suleimanov, Y. V.; Yang, M.; Green, W. H.; Guo, H.; Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O(3P) + CH4→ OH + CH3 Reaction: Contributions of Quantum Effects. The Journal of Physical Chemistry Letters 20134(1), 48-52.
  10. Li, J.; Li, Y.; Guo, H.; Communication: Covalent nature of X—H2O (X = F, Cl, and Br) interactions. The Journal of Chemical Physics 2013138(14), 141102-141103.
  11. Allen, J. W.; Green, W. H.; Li, Y.; Guo, H.; Suleimanov, Y. V.; Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4à CH3+ H2O. The Journal of Chemical Physics 2013138(22), 221103-221104.
  12. Gao, J.; Roehling, J. D.; Li, Y.; Guo, H.; Moule, A.; Grey, J.; Effect of 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane Charge Transfer Dopants on the Conformation and Aggregation of Poly(3-hexylthiophene). Journal of Materials Chemistry C 20131, 5638-5646.
  13. Ard, S. G.; Melko, J. J.; Jiang, B.; Li, Y.; Shuman, N. S.; Guo, H.; and Viggiano, A. A.; Temperature dependences for the reactions of O2 and O with N and O atoms in a selected-ion flow tube instrument. The Journal of Chemical Physics 2013139(14), 144302-144307
  14. Li, Y.; Suleimanov, Y.; Green, W. H.; Guo, H.; Ring-polymer molecular dynamics calculations of the rate coefficients of the Cl + CH4 reaction and kinetic isotope effects. Journal of Physical Chemistry A 2014118(11), 1989-1996
  15. Li, A.; Li Y.; Guo, H.; The origin of rotational enhancement effect for the reaction of H2O+ + H2 (D2). The Journal of Chemical Physics 2013140(1), 011102-011105
  16. Li, Y.; Suleimanov, Y.; Guo, H.; Ring-Polymer Molecular Dynamics Rate Coefficient Calculations for Insertion Reactions: X + H2 → HX + H (X = N, O). The Journal of Physical Chemistry Letters 20145(1), 700-705
  17. Yin, X.; Kong, J.; De Leon, A.; Li, Y.; Ma, Z.; Wierzbinski, E.; Achim, C.; Waldeck, D. H.; Luminescence Quenching by Photoinduced Charge Transfer between Metal Complexes in Peptide Nucleic Acids. The Journal of Physical Chemistry B2014118 (30), 9037-9045
  18. Song, J.; Li, Y.; Ji, C.; Zhang, J.; Functional Loop Dynamics of the Streptavidin-Biotin Complex. Scientific Report2015 5, 7906
  19. Arseneau, D.; Fleming, D.; Li, Y.; Li, J.; Suleimanov, Y.; Guo, H.; Rate Coefficient for the 4Heµ + CH4 Reaction at 500 K: Comparison Between Theory and Experiment and with the Mu + CH4 Reaction over a Factor of 36 in Atomic Mass. The Journal of Physical Chemistry B. 2016, 120 (8), 1641–1648
  20. Li, Y.; Zhou, Y.; Wang, S.; Zhang, Y.; The catalytic power of enzyme for acetylation reaction. In preparation.
  21. Zhou, Y.; Wang, S.; Li, Y.; Zhang, Y.; Born-Oppenheimer ab initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions Methods in Enzymology. 2016, 577: 105 (Invited chapter)
  22. Zuo, J. ; Li, Y.;* Xie, D. ; Guo, H. ; coefficient of the HCl + OH → Cl + H2O reaction from ring polymer molecular dynamics Journal of Physical Chemistry A2016120 (20), 3433–3440.
  23. Mengna Bai, Dandan Lu, Yongle Li,* and Jun Li1,* Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12Aʹ potential energy surface Phys. Chem. Chem. Phys. 2016. 18:32031. Back cover article.