Yongle Li (李 永乐,上海市青年东方学者)


yongleli at shu.edu.cn
Associate Professor
职称:副教授
办公室:E楼121
电话:021-66136131

主讲课程:大学物理(3),统计物理,计算物理(研究生)

Courses: College Physics(3), Statistical Physics, Computational Physics (Graduate couse)


Yongle was giving talk on the CNNEM meeting, 2016, Shanghai.
Yongle was giving talk on the sino-German workshop of bimolecular simulations across scales, 2016, Shanghai.
img_4414

Yongle was giving talk on the 4th International Conference of Molecular Simulations, 2016, Shanghai Jiao Tong University, Shanghai.

 

EDUCATION:
教育:

2006 – 2011 Ph.D. Physical Chemistry
2006 – 2011 博士,物理化学

Supervisors: Dr. John Z. H. Zhang and Dr. D. Xie
导师:张增辉教授(长江学者、千人计划教授)、谢代前教授

Institute of Theoretical and Computational Chemistry,
School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, Jiangsu, China
南京大学理论化学研究所

 

2004 – 2005 Exchange student,
2004 – 2005 交流学生

School of Chemistry and Chemical Engineering, Shandong University, Jinan, Shandong, China
山东大学化学与化工学院

 

2002 – 2006 B.S. Chemistry,
2002 – 2006 理学士,应用化学

Department. of Chemistry, Tianjin University, Tianjin, China
天津大学理学院化学系

 

PROFESSIONAL EXPERIENCE:
职业经历:

 

2016 – Present Associate Professor
2016 – 至今 副教授

Department of Physics
International Center of Quantum and Molecular Structures
Shanghai University, Shanghai China 200444
上海大学物理系/量子与分子结构国际中心

 

2015 – 2016 Assistant Professor
2015 – 2016 特聘副研究员

Department of Physics
International Center of Quantum and Molecular Structures
Shanghai University, Shanghai China 200444
上海大学物理系/量子与分子结构国际中心

 

2013 – 2015 Research Associate,
2013 – 2015 博士后

Supervisor: Dr. Y. Zhang
合作导师:张颖凯(Yingkai Zhang)

Department of Chemistry
New York University, New York, NY 10003
美国纽约大学化学系

 

2012 – 2013 Research Associate,
2012 – 2013 博士后

Supervisor: Dr. H. Guo
合作导师:郭华(Hua Guo)

Department of Chemistry and Chemical Biology,
University of New Mexico, Albuquerque, NM 87131
美国新墨西哥大学化学系

 

2011 – 2012 Research Associate,
2011 – 2012 研究助理

Supervisor: Dr. John. Z. H. Zhang
合作导师:张增辉

Institute of Theoretical and Computational Science,
Department of Physics,
East China Normal University, Shanghai, China 20062
华东师范大学,精密光谱国家重点实验室,理论与计算科学研究所

 

Fundings:
经费:

PI: Shanghai Young Eastern Scholar, 2016-2018
上海高校青年东方学者科研启动费,负责人,60万元
PI: Theoretical study of chemical reaction rate using Ring-Polymer Molecular Dynamics (RPMD), 2016-2018
基于量子动力学RPMD的化学反应速率研究
(国家自然科学基金,青年项目,负责人,21万元)
Team member: Molecular electronics: calculation analysis of quantum cellular automaton, 2017-2020
分子电子学的基础研究:量子元胞自动机的计算分析
(国家自然科学基金,面上项目,第二参与人,62万元)

Career
主要兼职

Reviewer of Physics Letters A

审稿人:Physics Letters A

Reviewer of Journal of Physical Chemistry A

审稿人:Journal of Physical Chemistry A

AWARDS and HONORS:
曾获荣誉:

  1. Annual Outstanding Undergraduate Student Award, Tianjin University (2004)
  2. Annual Outstanding Graduate Student Award, Nanjing University (2009)
  3. Scholarship of Youth Scientist majored in Theoretical and Computational Chemistry, National Summer School of Theoretical and Computational Chemistry in Beijing (2010)
  4. Best poster reward, the 11th National Conference of Quantum Chemistry (2011)
  5. 2016年 Young Eastern Scholar 青年东方学者

RESEARCH INTERESTS:

  1. Studying chemical reactions in gas phase using ring polymer molecular dynamics (RPMD) method.
  2. Studying mechanisms of chemical reactions in enzyme using QM/MM method.
  3. Studying electronic structures of molecules using ab initio methods.
  4. Modeling spectra of molecules, such as UV-vis spectra and NMR spectra.
  5. Simulating of the structure and properties of biology systems, including proteins, metalloproteins, and membranes.
  6. Calculating free energy within biology systems, using MM/PBSA, thermodynamic integration, and other enhanced sampling techniques.

PUBLICATIONS IN REFEREED JOURNALS:

  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 2009, 482(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. 2010, 132(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 2011, 115(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. 2012, 77(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 Chemistry. 2012, 33(15), 1374-1382.
  7. Li, Y.; Guo, H.; Atomistic simulations of an antimicrobial molecule interacting with a model bacterial membrane. Theoretical Chemistry Accounts 2012, 132(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 2013, 138(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 2013, 4(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 2013, 138(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 2013, 138(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 2013, 1, 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 2013, 139(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 2014, 118(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 2013, 140(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 2014, 5(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 B. 2014, 118 (30), 9037-9045
  18. Song, J.; Li, Y.; Ji, C.; Zhang, J.; Functional Loop Dynamics of the Streptavidin-Biotin Complex. Scientific Report. 2015 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. Journal of the American Chemical Society. Submitted.
  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 A. 2016120 (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.

    DOI: 10.1039/C6CP03306G

 

指导学生:

2015级

WC_0515

ZTT_6803

 

 

 

 

吴超(Jeff) 朱婷婷(Jeff)

2016级

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hpf

hyd

 

 

 

 

王涵           胡鹏飞(Jeff)   黄韵迪(Jeff)