Liu, Jian (刘剑)

物理化学, 理论和计算化学, 化学动力学和光谱, 量子统计力学, 量子动力学

Tel: +86-10-62759052
E-mail: jianliupku AT
Research Group Webpage:

Education/Work Experience


Selected Honors and Awards

Recent Publications

  1. Chaoyue Gu, Xin Nie, Jiezhang Jiang, Zifei Chen, Yifan Dong, Xin Zhang, Junjie Liu, Zhengyou Yu, Zhiwei Zhu, Jian Liu, Xiaoyun Liu, and Yuanhua Shao, "Mechanistic Study of Oxygen Reduction at Liquid/Liquid Interfaces by Hybrid Ultramicroelectrodes and Mass Spectrometry", Journal of the American Chemical Society 141, 13212−13221 (2019) []
  2. Xin He, Jian Liu, "A new perspective for nonadiabatic dynamics with phase space mapping models", Journal of Chemical Physics, 151, 024105 (2019) (Invited contribution to Special Topic Issue on "Dynamics of Open Quantum Systems") [ ][pdf version]
  3. Zhijun Zhang, Xinzijian Liu, Kangyu Yan, Mark Tuckerman, Jian Liu, "A unified efficient thermostat scheme for the canonical ensemble with holonomic or isokinetic constraints via molecular dynamics", Journal of Physical Chemistry A, 123, 28, 6056-6079 (2019) (Invited contribution to "Young Scientist Virtual Special Issue") [][pdf version] (Highlighted in JPC Virtual Issue on New Tools and Methods )
  4. Yun-an Yan, Jian Liu, Jiushu Shao, "A semiclassical initial-value representation for quantum propagator and Boltzmann propagator", Journal of Computational Chemistry, 40, 1161–1171 (2019) [][pdf version]
  5. Zhijun Zhang, Kangyu Yan, Xinzijian Liu, Jian Liu, "A leap-frog algorithm-based efficient unified thermostat scheme viamolecular dynamics", Chinese Science Bulletin,63(33), 3467-3483(2018) [Invited Contribution] [ ] [pdf version]
  6. Haobin Wang, Xinzijian Liu, Jian Liu, "Accurate calculation of equilibrium reduced density matrix for the system-bath model: a multilayer multiconfiguration time-dependent Hartree approach and its comparison to a multi-electronic-state path integral molecular dynamics approach", Chinese Journal of Chemical Physics, 31, 446 (2018) (Invited Contribution) [ ] [pdf version]
  7. Xinzijian Liu, Jian Liu, "Critical role of quantum dynamical effects in the Raman spectroscopy of liquid water", Molecular Physics, 116(7-8), 755-779 (2018) [ Invited contribution. Cover of this issue.] Free eprints [arXiv preprint] [pdf version]
  8. Xinzijian Liu, Jian Liu, "Path integral molecular dynamics for exact quantum statistics of multi-electronic-state systems", Journal of Chemical Physics 148, 102319 (2018) [ Invited article for the JCP special topic issue on "Nuclear Quantum Effects"] [arXiv preprint] [pdf version]

Selected Recent Invited Talks

  1. The 11th Xiamen Workshop on Surface Chemistry: Excited-state Electronic Structure and Dynamics Theories of Complex Systems, December 12-14, 2019, Xiamen
  2. The 8th Cross-Strait Conference on Theoretical and Computational Chemistry, December 6-8, 2019, Taipei
  3. International Conference on Theoretical and High Performance Computational Chemistry 2019, November 2-5, 2019, Guiyang
  4. 2019 Workshop on Computational Statistical Mechanics of Complex Systems, October 25-28, 2019, Nanjing
  5. The 16th National Conference on Chemical Dynamics, October 11-14, 2019, Suzhou
  6. The 9th Asia-Pacific Conference on Theoretical and Computational Chemistry (APCTCC-9), (Plenary Lecture), Sep 30–Oct 3, 2019, Sydney, Australia
  7. The NSFC-BHAEC Joint Symposium on Chemistry for New Frontiers, July 28-Aug 1, 2019, Hong Kong University, Hong Kong
  8. The 10th congress of the International Society of Theoretical Chemical Physics (ISTCP-X), July 11-17, 2019, Tromsø, Norway
  9. CECAM Workshop "Recent developments in quantum molecular dynamics", June 17-21, 2019, Lyon, France
  10. Telluride Workshop "Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems", June 10-14, 2019, Telluride, Colorado, USA
  11. 2019 International Symposium on Quantum Effects in Chemistry and Biology, June 1-3, 2019, New York University-Shanghai
  12. Physical Chemistry Seminar, April 10, 2019, Yale University, New Haven, Connecticut, USA
  13. The Spring 2019 American Chemical Society National Meeting, March 31-April 4, 2019, Orlando, Florida
  14. Mathematical Analysis and Computation for Quantum Systems, January 4-6, 2019, Beijing