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教师个人主页-李永乐
发布人:  张晓智  发布时间:  2021-10-17  浏览量:   关闭

姓名:

李永乐

职称:

副教授

博导/硕导:

博导

通讯地址:

上大路99 E121

联系电话:

021-66136131/15221130246

E-mail

yongleli@shu.edu.cn

从事专业

原子分子物理

研究方向

量子动力学、分子动力学、化学物理、分子铁电等

讲授主要课程

大学物理(1)、大学物理(3)、统计物理、高等原子分子物理学(研究生课)

参加学术团体

上海大学党外青年知识分子联谊会会员、物理系副主任、原子分子物理教研所所长;

国物理学会会员、中国化学会会员、ACS审稿人、Nature Communications审稿人;

上海市“量子与超导新物态前沿科学基地(筹)”成员、上海市“特种光纤与量子材料”创新团队成员、上海大学“量子科技研究院”成员

学习与工作简历

教育经历

1999.08-2002.05 东北师范大学附属中学

2002.09-2006.07 天津大学·应用化学

2004.08-2005.06 山东大学·化学院交流学生

2006.08-2011.08 南京大学·理论化学

工作经历

2012.01-2013.10 新墨西哥大学·博士后

2013.11-2015.10 纽约大学(New York University) · 博士后

2015.11-2016.04 上海大学·物理系特聘副研究员,硕导

2016.05-至今 上海大学·物理系副教授,硕导

2019.12-2020.12 加州理工学院 (California Institute of Technology)·访问教授

2021.09-至今   上海大学· 物理系,博导

2022.12-至今   上海大学党外青年知识分子联谊会,会员

2022.06-2023.06 上海大学教务部实践处,挂职

2022   任物理系副主任

代表性成果

1. Li, Y. L., L. Han, Y. Mei and J. Z. H. Zhang (2009). "Time-dependent density functional theory study of absorption spectra of metallocenes." Chemical Physics Letters 482(4–6): 217-222.

2. Tong, Y., Y. Mei, Y. L. Li, C. G. Ji and J. Z. H. Zhang (2010). "Electrostatic Polarization Makes a Substantial Contribution to the Free Energy of Avidin−Biotin Binding." Journal of the American Chemical Society 132(14): 5137-5142.

3. Duan, L., Y. Mei, Y. Li, Q. Zhang, D. Zhang and J. Z. Zhang (2010). "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 53(1): 196-201.

4. Li, Y. L., Y. Mei, D. W. Zhang, D. Q. Xie and J. Z. H. Zhang (2011). "Structure and Dynamics of a Dizinc Metalloprotein: Effect of Charge Transfer and Polarization." The Journal of Physical Chemistry B 115(33): 10154-10162.

5. Li, Y. and H. Guo (2012). "Atomistic simulations of an antimicrobial molecule interacting with a model bacterial membrane." Theoretical Chemistry Accounts 132(1): 1-8.

6. Jiang, B., L. Han, Y.-L. Li, X.-L. Zhao, Y. Lei, D.-Q. Xie and J. Z. H. Zhang (2012). "Combined Theoretical and Experimental Study on High Diastereoselective Chirality Transfer Based on [2.2]Paracyclophane Derivative Chiral Reagent." The Journal of Organic Chemistry 77(4): 1701-1709.

7. Mei, Y., Y. L. Li, J. Zeng and J. Z. H. Zhang (2012). "Electrostatic polarization is critical for the strong binding in streptavidin-biotin system." Journal of Computational Chemistry 33(15): 1374-1382.

8. Li, Y., Y. V. Suleimanov, M. Yang, W. H. Green and H. Guo (2013). "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 4(1): 48-52.

9. Allen, J. W., W. H. Green, Y. Li, H. Guo and Y. V. Suleimanov (2013). "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 138(22): 221103.

10. Ard, S. G., J. J. Melko, B. Jiang, Y. Li, N. S. Shuman, H. Guo and A. A. Viggiano (2013). "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 139(14): 144302.

11. Gao, J., J. D. Roehling, Y. Li, H. Guo, A. J. Moule and J. K. Grey (2013). "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 1(36):   5638-5646.

12. Li, J., Y. Li and H. Guo (2013). "Communication: Covalent nature of XH2O (X = F, Cl, and Br) interactions." The Journal of Chemical Physics 138(14): 141102-144104.

13. Li, Y., Y. V. Suleimanov, J. Li, W. H. Green and H. Guo (2013). "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 138(9): 094307-094315.

14. Li, A., Y. Li, H. Guo, K.-C. Lau, Y. Xu, B. Xiong, Y.-C. Chang and C. Y. Ng (2014). "Communication: The origin of rotational enhancement effect for the reaction of H2O+ + H2 (D2)." The Journal of Chemical Physics 140(1): 011102-011105.

15. Li, Y., Y. V. Suleimanov, W. H. Green and H. Guo (2014). "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 118(11): 1989-1996.

16. Li,   Y., Y. V. Suleimanov and H. Guo (2014). "Ring-Polymer Molecular Dynamics Rate Coefficient Calculations for Insertion Reactions: X + H2 → HX + H (X = N, O)." The Journal of Physical Chemistry Letters 5(4): 700-705.

17. Yin, X., J. Kong, A. De Leon, Y. Li, Z. Ma, E. Wierzbinski, C. Achim and D. H. Waldeck (2014). "Luminescence Quenching by Photoinduced Charge Transfer between Metal Complexes in Peptide Nucleic Acids." The Journal of Physical Chemistry B 118(30): 9037-9045.

18. Song, J., Y. Li, C. Ji and J. Z. H. Zhang (2015). "Functional Loop Dynamics of the Streptavidin-Biotin Complex." Scientific Reports 5:   7906.

19. Arseneau, D. J., D. G. Fleming, Y. Li, J. Li, Y. V. Suleimanov and H. Guo (2016). "Rate Coefficient for the 4Heμ + CH4 Reaction at 500 K: Comparison between Theory and Experiment." The Journal of Physical Chemistry B 120(8): 1641-1648.

20. Zuo, J., Y. Li, H. Guo and D. Xie (2016). "Rate Coefficients of the HCl + OH → Cl + H2O Reaction from Ring Polymer Molecular Dynamics." The Journal of Physical Chemistry A 120(20): 3433-3440.

21. Zhou, Y., S. Wang, Y. Li and Y. Zhang (2016). Chapter Five - Born–Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions. Methods in Enzymology. A. V. Gregory, Academic Press. Volume 577: 105-118.

22. Bai, M., D. Lu, Y. Li and J. Li (2016). "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 18(47): 32031-32041.

23. Zhou, Z., X. Zhou, X. Wang, B. Jiang, Y. Li, J. Chen and J. Xu (2017). "Ultrafast Excited-State Dynamics of Cytosine Aza-Derivative and Analogues." The Journal of Physical Chemistry A 121(14): 2780-2789.

24. Thompson, K. M., Y. Gao, P. Marshall, H. Wang, L. Zhou, Y. Li and H. Guo (2017). "Experimental and theoretical studies of the reactions of ground-state sulfur atoms with hydrogen and deuterium." The Journal of Chemical Physics 147(13): 134302.

25. Hu, S., H. Gao, Y. Qi, Y. Tao, Y. Li, J. R. Reimers, M. Bokdam, C. Franchini, D. Di Sante, A. Stroppa and W. Ren (2017). "Dipole Order in Halide Perovskites: Polarization and Rashba Band Splittings." The Journal of Physical Chemistry C 121(41): 23045-23054.

26. Zhu, T., C. Wu, J. Song, J. R. Reimers and Y. Li (2018). "Polarization effect within a protein crystal: A molecular dynamics simulation study." Chemical Physics Letters 706: 303-307.

27. Li, R.-Q., P. Hu, M. Miao, Y. Li, X.-F. Jiang, Q. Wu, Z. Meng, Z. Hu, Y. Bando and X.-B. Wang (2018). "CoO-modified Co4N as a heterostructured electrocatalyst for highly efficient overall water splitting in neutral media." Journal of Materials Chemistry A 6(48): 24767-24772.

28. Dou, Q., S. Lei, D.-W. Wang, Q. Zhang, D. Xiao, H. Guo, A. Wang, H. Yang, Y. Li, S. Shi and X. Yan (2018). "Safe and high-rate supercapacitors based on an “acetonitrile/water in salt” hybrid electrolyte." Energy & Environmental Science 11(11): 3212-3219.

29. Li, R.-Q., B.-L. Wang, T. Gao, R. Zhang, C. Xu, X. Jiang, J. Zeng, Y. Bando, P. Hu, Y. Li and X.-B. Wang (2019). "Monolithic electrode integrated of ultrathin NiFeP on 3D strutted graphene for bifunctionally efficient overall water splitting." Nano Energy 58: 870-876.

30. Hu, P., S. Hu, Y. Huang, J. R. Reimers, A. M. Rappe, Y. Li, A. Stroppa and W. Ren (2019). "Bioferroelectric Properties of Glycine Crystals." The Journal of Physical Chemistry Letters 10(6): 1319-1324.

31. Huang, Y., P. Hu, J. Song, Y. Li and A. Stroppa (2019). "Molecular dynamics simulations of ferroelectricity in di-isopropyl-ammonium halide molecular crystals." Chemical Physics Letters 730: 367-371.

32. Wang, H., J. Fang, H. Yang, J. Song and Y. Li (2019). "Ring-polymer molecular dynamical benchmarks for X + H2 insertion reactions." Chemical Physics Letters 730: 227-233.

33. Li, Z., J. Chu, D. Meng, Y. Wen, X. Xing, H. Miao, M. Hu, C. Yu, Z. Wei, Y. Yang and Y. Li (2019). "Photocatalytic Chemical CO2 Fixation by Cu-BDC Nanosheet@Macroporous–Mesoporous-TiO2 under Mild Conditions." ACS Catalysis 9(9): 8659-8668.

34. Gu, X.-h., L.-f. Lu, Y. Min, S.-q. Tian, W. Ren, G.-f. Li, L.-y. Yang, Y.-l. Li and D.-d. Li (2019). "Enhanced photovoltaic panel performance by geometry design of cover glass." Optics and Precision Engineering 27(4): 756-765.

35. Liu, Q., L. Zhang, Y. Li and B. Jiang (2019). "Ring Polymer Molecular Dynamics in Gas–Surface Reactions: Inclusion of Quantum Effects Made Simple." The Journal of Physical Chemistry Letters 10(23): 7475-7481.

36. Li, Z., M. He, Y. Wen, X. Zhang, M. Hu, R. Li, J. Liu, J. Chu, Z. Ma, X. Xing, C. Yu, Z. Wei and Y. Li (2020). "Highly Monodisperse Cu–Sn Alloy Nanoplates for Efficient Nitrophenol Reduction Reaction via Promotion Effect of Tin." Inorganic Chemistry 59(2): 1522-1531.

37. Wu, Y., W. Fan, Z. Gao, Z. Tang, L. Lei, X. Sun, Y. Li, H.-L. Cai and X. Wu (2020). "New photoluminescence hybrid perovskites with ultrahigh photoluminescence quantum yield and ultrahigh thermostability temperature up to 600 K." Nano Energy 77: 105170.

38. Fang, J., W. Fan, H. Yang, J. Song and Y. Li (2020). "Rate coefficients and kinetic isotope effects of the Cl + XCl → XCl + Cl (X=H, D, Mu) reactions from ring polymer molecular dynamics." Chinese Journal of Chemical Physics 34(4): 453-461.

39. Yang, H., W. Fan, J. Fang, J. Song and Y. Li (2020). "Rate coefficients of a roaming reaction H + MgH using the ring polymer molecular dynamics." Chinese Journal of Chemical Physics 34(2): 149-156.

40. Zhu, X., W. Fan, W. Ren and Y. Li (2021). "Mechanisms of Molecular Ferroelectrics Made Simple." The Journal of Physical Chemistry C 125(22): 12461-12467.

41. Wang, L., M. Li, Y. Li, B. Wu, H. Chen, R. Wang, T. Xu, H. Guo, W. Li, J. Joyner, X. Shen, M. Le, R. Vajtai, P. M. Ajayan, W. Ren and M. Wu (2021). "Designing a sustainable fluorescent targeting probe for superselective nucleus imaging." Carbon 180: 48-55.

42. Xue, Y., J.-N. Wang, W. Hu, J. Zheng, Y. Li, X. Pan, Y. Mo, Y. Shao, L. Wang and Y. Mei (2021). "Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential." The Journal of Physical Chemistry A 125(50): 10677-10685.

43. Li, Y., W. Fan, X. Li, W. Ren and Y. Li (2021). "Nucleation Mechanism of Iron in an External Magnetic Field." Chinese Journal of Chemical Physics 34(6): 843.

44. 刘禹, 李永乐 and 任伟 (2021). "通过波函数单元探索化学键: DVMS 方法." 上海大学学报(自然科学版) 27(5): 815-832.

45. 李永乐, ., 任伟 (2022). "基于实时路径积分的双分子化学反应动力学计算方法." 上海大学学报(自然科学版) 28(5): 896-907.

46. Li, Z., M. Hu, J. Liu, W. Wang, Y. Li, W. Fan, Y. Gong, J. Yao, P. Wang, M. He and Y. Li (2022). "Mesoporous silica stabilized MOF nanoreactor for   highly selective semi-hydrogenation of phenylacetylene via synergistic effect of Pd and Ru single site." Nano Research 15(3): 1983-1992.

47. Gui, X., W. Fan, J. Sun and Y. Li (2022). "New Stable and Fast Ring-Polymer Molecular Dynamics for Calculating Bimolecular Rate Coefficients with an Example of OH + CH4." Journal of Chemical Theory and Computation 18(9): 5203-5212.

48. Ruining, W., X. Feng, G. Xiongfei and L. Yongle (2022). "Molecular dynamics simulation of several typical molecular ferroelectrics based on PCC charge model." Chinese Journal of Chemical Physics.

49. Li, Y., F. Xu, L. Hou, L. Sun, H. Su, X. Li and W. Ren (2023). "Molecular dynamics simulation of the transformation of Fe-Co alloy by machine learning force field based on atomic cluster expansion." Chemical Physics Letters 826: 140646.

50. Li, Q., M. Yang, H. Song and Y. Li (2023). "Reaction dynamics for the Cl(2P) + XCl → XCl + Cl(2P) (X = H, D, Mu) reaction on a high-fidelity ground state potential energy surface." The Journal of Chemical Physics 158(23): 234301.

51. Li, C., Y. Li and B. Jiang (2023). "First-principles surface reaction rates by ring polymer molecular dynamics and neural network potential: role of anharmonicity and lattice motion." Chemical Science 14(19): 5087-5098.

软件著作权:

1.   化学反应动力学反应路径搜索程序;

2.   化学反应动力学过渡态搜索程序;

3.   化学反应动力学RPMDrate后处理软件;

4.   极化晶体电荷PCC计算程序。


代表性科研项目

1. 基于量子动力学RPMD的化学反应速率研究(21503130),国家自然科学基金委青年项目,2016/1-2018/12,已结题

2. 青年东方学者启动费,上海市教委,2016/5-2018/5,已结题

3. 青年教师培养资助计划,上海市教委,2017/5-2018/5,已结题

4. 钱伟长学院精品课程建设,上海大学,2018/5-2018/10,已结题

5. CSC国家公派访问学者(美国加州理工学院CalTech),国家留学基金委,2019/12-2021/1,已结题

6. 电磁冶金的凝固形核机理与调控,高品质特殊钢冶金与制备国家重点实验室开放课题,2020/1-2022/1,已结题

7. 上海大学大学生创新项目:引入Cayley传播子的X+H2体系量子动力学研究,2021-2022,已结题

8. “玩转量子世界科普教育在线课程开发,上海市科委,2021/4-2022/4,在研

9. 基于RPMD的复杂气相双分子反应动力学计算新方法研究,国家自然科学基金委面上项目,2022/1-2025.1260万,在研

10. 机器学习辅助的第一性原理强关联计算方法开发,上海市科委,2021/10-2023/1020万,在研

11. 一流研究生教育--学位点课程建设计算物理,上海市教委,2021年,7.5万,在研

12. 鸿之微科技有限公司横向项目:非金属无机物-合金界面的计算模拟研究,6万,2023.03-2024.04,在研

13. 上海大学大学生创新项目:AI+电子结构计算,2023.12-2024.12,在研

毕业学生

课题组2019届硕士毕业生胡鹏飞获得2019年优秀毕业生。

课题组2019届本科生郝瑞杰保研中国科学技术大学(段昌奎课题组)。

课题组成员硕士生范文斌获2020年国家奖学金、2021年宋玉器奖学金。

课题组2021届硕士毕业生范文斌获上海市优秀毕业生,获批进入复旦大学张东辉院士团队攻读博士学位。

课题组2021届硕士毕业生朱晓青获上海大学校级优秀毕业生。

课题组2022届硕士毕业生桂雄飞入职国家高性能集成电路(上海)设计中心。李玉清入职格科微电子,王睿宁入职中芯国际。

课题组2023届本科生李木保研南方科技大学(孔良课题组)。

课题组2023届硕士毕业生李强就读四川大学马建毅、华东师范大学朱通联合培养博士。课题组2023届硕士毕业生徐锋就任芜湖学院讲师。


其他

2016年获评上海市“青年东方学者”。

2021年度获评招生宣传优秀个人。

2022年获上海大学统战部:第十三届上海大学统战系统荟萃学术论坛优秀论文奖。

2022-2023年度校教务部实践处挂职。

2022年担任上海大学课程思政教育基地——鸿之微公司校方联络人。

2022年获评理学院优秀个人。

2023年获评鸿之微奖教金二等奖。

教改项目:

上海大学书院精品项目:《物理学中的创业意识》,2023-2024,主持

上海市教委:基于国家级超算平台及高水平实践基地,培养物理学卓越创新人才,2023-2024,参与

上海市教委重点课程:计算物理学导论,2021-2023,参与

上海大学课程思政教学改革研究项目:量子科技前沿课程思政建设研究,2023-2024,参与

                                           更新于2024.4.12

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