刘剑（Jian Liu）

博雅特聘教授，PI，博士生导师

研究方向：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, 光化学

办公室：77779193永利集团C208
办公室电话：+86-10-62759052
电子信箱：jianliupku AT pku.edu.cn
课题组网站：http://jianliugroup.pku.edu.cn/

Education/Work Experience

• Director/Vice Director, Institute of Theoretical and Computational Chemistry, Peking University, 2019-present
• Affiliated Faculty Member, Center for Computational Science & Engineering, Peking University, 2014-present
• Professor/Associate Professor, College of Chemistry and Molecular Engineering, Peking University, December 2012-present
• Research Associate, Stanford University, September 2011-December 2012
• Postdoc/Research Associate, University of California, Berkeley, September 2005-August 2011
• Ph.D. in Chemistry, University of Illinois at Urbana-Champaign, 2005.
• B.S. in Polymer Science and Engineering, University of Science & Technology of China, 2000

Services

• Member, Scientific Board of the Asia-Pacific Association of Theoretical and Computational Chemists (elected in 2025)
• Member, Editorial Advisory Board of Journal of Chemical Theory and Computation, 2025-present
• Member, Editorial Advisory Board of Langmuir, 2025-present
• Associate Editor, Journal of Communications in Computational Chemistry, 2024-present
• Member, Editorial Board of Processes, 2020-present
• Member, Editorial Advisory Board of The Journal of Physical Chemistry, 2017-2019
• Member, Committee for Time-Resolved Spectroscopy (时间分辨谱学专业委员会委员), Chinese Chemical Society, April 2023-present
• Member, Committee for Theoretical Chemistry (理论化学专业委员会), Chinese Chemical Society, August 2022-present
• Member, Committee for Chemical Dynamics (化学动力学专业委员会), Chinese Chemical Society, May 2018-present

Selected Honors and Awards

• Minzhu Scholar Prize, 2023 （永利集团第二届民珠学者奖）
• The National Science Fund for Distinguished Young Scholars（国家杰出青年基金）
• Pople Medal, Asia-Pacific Association of Theoretical and Computational Chemists （亚太理论与计算化学家协会Pople奖章）, 2019
• QSCP Promising Scientist Prize of Centre de Mécanique Ondulatoire Appliquée (CMOA) （国际应用量子力学中心Promising Scientist奖）, 2018
• Chinese Chemical Society Tang Au-Qing Young Investigator Award in Theoretical Chemistry (中国化学会唐敖庆理论化学青年奖), 2015
• American Chemical Society Physical Chemistry Division Postdoctoral Research Award, 2012
• Drickamer Fellowship (University of Illinois at Urbana-Champaign), 2003
• Guo Moruo Scholarship (郭沫若奖学金) (University of Science & Technology of China), 1999 link
• Outstanding Advisor Award for Scientific Training of Undergraduate Students of PKU（永利集团本科生科研训练优秀指导教师奖）, 2022
• Zhong-Chen YuLan Teaching Award, 2022 (永利集团钟陈玉蘭奖教金)
• QiuShi Teaching Award, 2022 (永利集团秋实奖教金)
• Outstanding Advisor Award for Undergraduate Thesis in Beijing（北京市普通高校本科毕业设计（论文）优秀指导老师）, 2019
• PKU Outstanding Teaching Team Award (永利集团优秀教学团队奖), 2019
• 3rd Prize of Peking University Young Teacher Contest (永利集团第18届青年教师教学基本功比赛理工组三等奖)，2018
• Concord Teaching Award（永利集团康科德奖教金）, 2016

Select Recent Publications

1. Baihua Wu, Bingqi Li, Xin He, Xiangsong Cheng, Jiajun Ren, Jian Liu^*, "Nonadiabatic Field: A Conceptually Novel Approach for Nonadiabatic Quantum Molecular Dynamics", Journal of Chemical Theory and Computation, 21(8), 3775-3813 (2025) [https://doi.org/10.1021/acs.jctc.5c00181][pdf version][Supporting Information](Invited contribution)
2. Xin He, Xiangsong Cheng, Baihua Wu, Jian Liu^*, “Nonadiabatic Field with Triangle Window Functions on Quantum Phase Space”, Journal of Physical Chemistry Letters, 15, 20, 5452-5466 (2024) [https://doi.org/10.1021/acs.jpclett.4c00793][pdf version][Supporting information]
3. Baihua Wu, Xin He, Jian Liu^*, "Nonadiabatic Field on Quantum Phase Space: A Century after Ehrenfest", Journal of Physical Chemistry Letters, 15, 2, 644-658 (2024) [https://pubs.acs.org/doi/10.1021/acs.jpclett.3c03385][pdf version][Supporting information](Invited contribution)
4. Xin He, Baihua Wu, Youhao Shang, Bingqi Li, Xiangsong Cheng, Jian Liu^*, "New Phase Space Formulations and Quantum Dynamics Approaches",Wiley Interdisciplinary Reviews-Computational Molecular Science, 12(6), e1619 (2022) [https://doi.org/10.1002/wcms.1619][Supporting Information][pdf version][pdf link][https://arxiv.org/abs/2205.03870](Invited contribution. Front cover of the issue.)
5. Jian Liu^*, Xin He, Baihua Wu, "Unified formulation for phase space mapping models for nonadiabatic quantum dynamics", Accounts of Chemical Research, 54, 23, 4215–4228 (2021) [https://doi.org/10.1021/acs.accounts.1c00511](Invited contribution)

Selected Recent Invited Talks

1. 2024 Shanghai Frontier Symposium on Theoretical and Computational Chemistry, December 7-9, 2024
2. The International Conference on Chemical Dynamics, Shenzhen, December 1-6, 2024
3. The 11th Triennial Congress of the International Society for Theoretical Chemical Physics, October 13-18, 2024, Qingdao, China
4. Symposium “Dynamics, Spectroscopy, Machine Learning (DSML-24)”, Hangzhou Dianzi University, Hangzhou, October 6-9, 2024
5. The 8th Asian Workshop on Molecular Spectroscopy, Changchun, September 11-14, 2024
6. 复旦计算物质科学论坛，上海，2024年8月28-30日
7. 2024化学物理前沿研讨会, 合肥，2024年8月24-27日
8. 表界面前沿研讨会，林芝，2024年8月19-23日
9. 中国化学会第十五届全国理论与计算化学会议，长春, 2024年8月6-9日
10. International Workshop on New Advances in Theoretical and Computational Molecular Sciences for Complex and Quantum Processes, Seoul, South Korea, July 8-12, 2024
11. 2024 International Symposium on Computational Molecular Science and Machine Learning, New York University Shanghai, June 29-July 1, 2024
12. International Workshop on Quantum Atomic and Molecular Tunneling Systems (QAMTS) , Donostia - San Sebastián, Spain, June 16-21, 2024
13. The TSRC Workshop on the Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems, Telluride, CO, USA, June 10-14, 2024
14. “郭永怀”讲座，中国科学技术大学化学与材料科学学院，合肥, 2024年3月29日，
15. The Spring 2024 American Chemical Society National Meeting, New Orleans, LA, USA, March 17-21，2024