Studying chemical reactions in gas phase using ring polymer molecular dynamics (RPMD) method.
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.

Reviewer of Physics Letters A, and Journal of Physical Chemistry A

Member of Chinese Society of Chemistry

Member of Chinese Society of Physics

Fundings:

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

Publications:

1.    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, 2780-2789.
2.    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, 134302.
3.    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, 3433-3440.
4.    Zhou, Y.; Wang, S.; Li, Y.; Zhang, Y., Chapter Five - Born–Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions. In Methods Enzymol., Gregory, A. V., Ed. Academic Press: 2016; Vol. Volume 577, pp 105-118.
5.    Bai, M.; Lu, D.; Li, Y.; Li, J., Ring-polymer molecular dynamical calculations for the F + HCl [rightward arrow] HF + Cl reaction on the ground 12A[prime or minute] potential energy surface. Physical Chemistry Chemical Physics 2016, 18, 32031-32041.
6.    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 2016, 120, 1641-1648.
7.    Song, J.; Li, Y.; Ji, C.; Zhang, J. Z. H., Functional Loop Dynamics of the Streptavidin-Biotin Complex. Scientific Reports 2015, 5, 7906.
8.    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 B 2014, 118, 9037-9045.
9.    Li, Y.; Suleimanov, Y. V.; 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 2014, 5, 700-705.
10.    Li, Y.; Suleimanov, Y. V.; Green, W. H.; Guo, H., Quantum Rate Coefficients and Kinetic Isotope Effect for the Reaction Cl + CH4 → HCl + CH3 from Ring Polymer Molecular Dynamics. The Journal of Physical Chemistry A 2014, 118, 1989-1996.
11.    Li, A.; Li, Y.; Guo, H.; Lau, K.-C.; Xu, Y.; Xiong, B.; Chang, Y.-C.; Ng, C. Y., Communication: The origin of rotational enhancement effect for the reaction of H2O+ + H2 (D2). The Journal of Chemical Physics 2014, 140, 011102-011105.
12.    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 2013, 4, 48-52.
13.    Li, Y.; Suleimanov, Y. V.; Li, J.; Green, W. H.; Guo, H., Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics. The Journal of Chemical Physics 2013, 138, 094307-094315.
14.    Li, J.; Li, Y.; Guo, H., Communication: Covalent nature of X⋯H2O (X = F, Cl, and Br) interactions. The Journal of Chemical Physics 2013, 138, 141102-144104.
15.    Gao, J.; Roehling, J. D.; Li, Y.; Guo, H.; Moule, A. J.; Grey, J. K., The 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 2013, 1, 5638-5646.
16.    Ard, S. G.; Melko, J. J.; Jiang, B.; Li, Y.; Shuman, N. S.; Guo, H.; 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 2013, 139, 144302.
17.    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 + CH4 → CH3 + H2O. The Journal of Chemical Physics 2013, 138, 221103.
18.    Mei, Y.; Li, Y. L.; Zeng, J.; Zhang, J. Z. H., Electrostatic polarization is critical for the strong binding in streptavidin-biotin system. Journal of Computational Chemistry 2012, 33, 1374-1382.
19.    Li, Y.; Guo, H., Atomistic simulations of an antimicrobial molecule interacting with a model bacterial membrane. Theor Chem Acc 2012, 132, 1-8.
20.    Jiang, B.; Han, L.; Li, Y.-L.; Zhao, X.-L.; Lei, Y.; Xie, D.-Q.; Zhang, J. Z. H., Combined Theoretical and Experimental Study on High Diastereoselective Chirality Transfer Based on [2.2]Paracyclophane Derivative Chiral Reagent. The Journal of Organic Chemistry 2012, 77, 1701-1709.
21.    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 2011, 115, 10154-10162.
22.    Tong, Y.; Mei, Y.; Li, Y. L.; Ji, C. G.; Zhang, J. Z. H., Electrostatic Polarization Makes a Substantial Contribution to the Free Energy of Avidin−Biotin Binding. Journal of the American Chemical Society 2010, 132, 5137-5142.
23.    Duan, L.; Mei, Y.; Li, Y.; Zhang, Q.; Zhang, D.; Zhang, J. Z., 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, 196-201.
24.    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 2009, 482, 217-222.