Principal Investigator

• 

  Jian Liu

  Peking University Boya Distinguished Professor (博雅特聘教授)

  he/him/his

  Theoretical Chemistry / Chemical Dynamics

  Director, Institute of Theoretical and Computational Chemistry

  College of Chemistry and Molecular Engineering

  & Center for Computational Science & Engineering

  Peking University,

  & Beijing National Laboratory for Molecular Sciences,

  Beijing, 100871, China

  Tel: +86-10-62759052

  Email: jianliupku (AT) pku.edu.cn

  Orcid ID: http://orcid.org/0000-0002-2906-5858

  Google Scholar

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

Selected Honors and Awards

• Member, International Academy of Quantum Molecular Science (IAQMS，国际量子分子科学院), elected in 2025

• Member, Scientific Board of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC，亚太理论与计算化学家协会), elected in 2025

• Minzhu Scholar Prize, 2023 (北京大学第二届民珠学者奖)

• 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

Services

• 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

• Peking University Outstanding PhD Thesis Advisor Award (北京大学优秀博士学位论文指导老师), 2025

• Outstanding Advisor Award for Scientific Training of Undergraduate Students of PKU (北京大学本科生科研训练优秀指导教师奖), 2022

• Zhong-Chen YuLan Teaching Award, 2022 (北京大学钟陈玉蘭奖教金)

• QiuShi Teaching Award, 2022 (北京大学秋实奖教金)

• 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 (北京大学优秀教学团队奖), 2019

• 3rd Prize of Peking University Young Teacher Contest (北京大学第18届青年教师教学基本功比赛理工组三等奖), 2018

• Concord Teaching Award (北京大学康科德奖教金), 2016

Selected 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”, The 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", The 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. The 2025 International Chemical Congress of Pacific Basin Societies (Pacifichem 2025), December 15-20, 2025, Honolulu, HI, USA

2. 清华化学学堂讲座，2025年12月10日，北京

3. The Russian-Chinese Workshop on Light for Life Sciences, October 17-20, 2025, St.-Petersburg, Russia (Presentation online)

4. 2025 France-China Conference in Theoretical Chemistry, September 22-23, 2025, Beijing

5. 中国化学会第16届全国物理有机化学学术会议，2025年9月18-22日，河南郑州

6. The 19th National Conference on Chemical Dynamics, September 18-21, 2025, Chun’an Zhejiang

7. International Conference on Theoretical and High Performance 2025, August 10-13, 2025, Xi'an, Shanxi

8. Workshop: Ab Initio Theory from Molecules to Materials, July 29-31, 2025, Beijing

9. The 27th International Workshop on Quantum Systems in Chemistry, Physics, and Biology, July 7-12, 2025, Paris, France

10. The 13th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), June 22-27, 2025, Oslo, Norway

11. Beijing Conference on Molecular Sciences 2025，May 17-18, 2025, Beijing

12. 中国化学会第一届全国表界面科学会议, 2025年5月9-12日，四川成都

13. The 3rd International Conference on Quantum Materials and Technologies, April 26-May 3, 2025, Fethiye, Turkey

14. The 11th Asia-Pacific Conference on Theoretical and Computational Chemistry (APCTCC-11), April 21-25, 2025, Kobe, Japan

15. 香港中文大学（深圳）“翔龙鸣凤”论坛—2025年理论化学前沿讨论会，2025年1月3-5日，深圳

16. 2024 Shanghai Frontier Symposium on Theoretical and Computational Chemistry, December 7-9, 2024

17. The International Conference on Chemical Dynamics, Shenzhen, December 1-6, 2024

18. The 11th Triennial Congress of the International Society for Theoretical Chemical Physics, October 13-18, 2024, Qingdao, China

19. Symposium “Dynamics, Spectroscopy, Machine Learning (DSML-24)”, Hangzhou Dianzi University, Hangzhou, October 6-9, 2024

20. The 8th Asian Workshop on Molecular Spectroscopy, Changchun, September 11-14, 2024

21. 复旦计算物质科学论坛，上海，2024年8月28-30日

22. 2024化学物理前沿研讨会, 合肥，2024年8月24-27日

23. 表界面前沿研讨会，林芝，2024年8月19-23日

24. 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

25. International Workshop on New Advances in Theoretical and Computational Molecular Sciences for Complex and Quantum Processes, Seoul, South Korea, July 8-12, 2024

26. 2024 International Symposium on Computational Molecular Science and Machine Learning, New York University Shanghai, June 29-July 1, 2024

27. International Workshop on Quantum Atomic and Molecular Tunneling Systems (QAMTS) , Donostia - San Sebastián, Spain, June 16-21, 2024

28. The TSRC Workshop on the Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems, Telluride, CO, USA, June 10-14, 2024

29. “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

30. The Spring 2024 American Chemical Society National Meeting, New Orleans, LA, USA, March 17-21, 2024

Selected Recent Awards of Group Members

1. 李炳其 王世仪奖学金 2025年9月

2. 贺鑫 北京大学优秀博士学位论文 2025年6月

3. 程祥松 国家自然科学基金青年学生基础研究项目(博士研究生) 2025年1月

4. 程祥松 化学国家高层次人才培养计划 2024年11月

5. 吴柏华 第11届国际理论化学物理大会(ISTCP2024)优秀海报奖 2024年10月

6. 程祥松 优秀科研奖 2024年10月

7. 尚游皓 北京大学三好学生 2024年10月

8. 吴柏华 博雅博士后奖学金 2024年9月

9. 尚游皓 化学国家高层次人才培养计划 2024年6月

10. 吴柏华 兴业银行奖学金 2023年10月

11. 吴柏华 北京大学优秀科研奖 2023年10月

12. 贺鑫 北京大学三好学生 2023年10月

13. 尚游皓 北京大学二等奖学金 2023年10月

14. 尚游皓 北京大学学习优秀奖 2023年10月

15. 李炳其 北京大学学习优秀奖 2023年10月

16. 翟羽 博雅博士后奖学金 2023年9月

17. 贺鑫 校长奖学金 2023年8月

18. 尚游皓 校长奖学金 2023年8月