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Peking University
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Contact

Email: jianliupku AT pku.edu.cn
Office: Room C208, Chemistry Building
Office Phone: +86-10-62759052
Goup Webpage:http://jianliugroup.pku.edu.cn/

Jian Liu
Professor of Theoretical Chemistry

Biography

  • 2019-present: Director/Vice Director, Institute of Theoretical and Computational Chemistry, Peking University

  • 2014-present: Affiliated Faculty Member, Center for Computational Science & Engineering, Peking University

  • 2012-present: Professor/Associate Professor, PI, College of Chemistry and Molecular Engineering, Peking University

  • 2011-2012: Research Associate, Stanford University

  • 2005-2011: Postdoc/Research Associate, University of California, Berkeley

  • 2000-2005: Ph.D. in Chemistry, University of Illinois at Urbana-Champaign

  • 1995-2000: B.S. in Polymer Science and Engineering, University of Science & Technology of China


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


Research Interests

Our research interests focus on theories and methodologies of quantum/semiclassical dynamics and quantum statistics for molecular systems. Development of such theories and methods would lead to prediction of dynamic, spectroscopic, and thermodynamic properties where nuclear quantum effects (including zero point energy, tunneling, decoherence, and coherence effects) become important at low temperatures and/or in real systems that contain light atoms such as hydrogen, helium, and even lithium. To understand phenomena (of importance of nuclear quantum effects) at the atomistic level has presented challenging frontiers in modern physical chemistry. The projects include：

  • Phase Space Formulations of Quantum Mechanics

  • Path Integral Formulation of Quantum Mechanics

  • Trajectory-based Dynamics Methods for Quantum/Classical Statistical Mechanics and Dynamics

  • Quantum Molecular Dynamics Software

  • Spectroscopy and Reaction Dynamics of Complex Molecular Systems in Bulk and at Interfaces


Selected Honors and Awards

  • 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

  • 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（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


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://pubs.acs.org/doi/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)

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