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Peking University
中文 | 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, 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


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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