Baihua Wu

PostDoc (Boya Fellowship Program)

Institute of Theoretical and Computational Chemistry

College of Chemistry and Molecular Engineering

Peking University

Beijing 100871, China

Email: wubaihua[AT]pku.edu.cn; wubaihua19[AT]gmail.com

Education/Work Experience

July 2024-present,
PostDoc (Boya Felloswhip Program) in Theoretical Chemistry,
Peking University.
Advisor: Prof. Jian Liu
Sept. 2019-June 2024,
Ph.D. in Theoretical Chemistry,
Peking University.
Advisor: Prof. Jian Liu
Thesis: Phase Space Mapping Approaches for Nonadiabatic Quantum Dynamics
Sept. 2015-June 2019,
B.S. in Chemistry and Mathematics,

University of Science and Technology Beijing.
Advisor: Prof. Feiwu Chen

Research Interests

Phase space mapping theory of quantum mechanics
Trajectory-based nonadiabatic dynamics
Electronic structure theory and its applications

Honors & Awards

Q-CHEM Excellent Poster Award, Organizing Committee of the 11th Triennial Congress of the International Society for Theoretical Chemical Physics (ISTCP2024), 2024
Award for Scientific Research, Peking University, 2023
CIB Scholarship, Peking University, 2023
Award for Excellent Poster, Organizing Committee of the 18th National Conference on Chemical Dynamics, 2023
Award for Excellent Oral Presentation, Organizing Committee of the 4th Frontier Forum for Physical Chemistry Graduates, Peking University, 2022
CIB Scholarship, Peking University, 2022
Award for Scientific Research, Peking University, 2022
Award for Excellent Poster, Organizing Committee of the 17th National Conference on Chemical Dynamics, 2022
Wai Wing Lee Scholarship, Peking University, 2021
Award for Scientific Research, Peking University, 2021

Publications:

(†: co-first authors; *: corresponding author)

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, 2025, 21, 3775–3813 [Link]
Xin He, Xiangsong Cheng, Baihua Wu, Jian Liu*, “Nonadiabatic Field with Triangle Window Functions on Quantum Phase Space”, Journal of Physical Chemistry Letters, 2024, 15, 5452-5466 [Link]
Baihua Wu, Xin He, Jian Liu*, “Nonadiabatic Field on Quantum Phase Space: A Century after Ehrenfest”, Journal of Physical Chemistry Letters, 2024, 15, 644−658 [Link]
Jie Peng†, Xin He†, Yao Li, Jianxin Guan, Baihua Wu, Xinmao Li, Zhihao Yu, Jian Liu*, Junrong Zheng*, “Restriction of Crossing Conical Intersections: The Intrinsic Mechanism of Aggregation-Induced Emission”, Physical Chemistry Chemical Physics, 2023, 25, 12342 [Link]
Baihua Wu†, Xin He†, Jian Liu*, “Phase Space Mapping Theory for Nonadiabatic Quantum Molecular Dynamics”, Volume on Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics, Edited by Chaoyuan Zhu, Jenny Stanford Publishing, 2022 [Link]
Xin He† , Baihua Wu†, Tom Rivlin, Jian Liu*, Eli Pollak*, “Transition Path Flight Times and Nonadiabatic Electronic Transitions”, Journal of Physical Chemistry Letters, 2022, 13, 30, 6966-6974 [Link]
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, 2022, 12, e1619 [Link]
Jian Liu*, Xin He, Baihua Wu, “Unified formulation for phase space mapping models for nonadiabatic quantum dynamics”, Accounts of Chemical Research, 2021, 54, 23, 4215–4228 [Link]
Xin He, Baihua Wu, Zhihao Gong, Jian Liu*, “Commutator Matrix in Phase Space Mapping Models for Nonadiabatic Quantum Dynamics”, Journal of Physical Chemistry A, 2021, 125, 31, 6845–6863 [Link] [Correction]
Xin He†, Zhihao Gong†, Baihua Wu, Jian Liu*, “Negative Zero-Point-Energy Parameter in the Meyer–Miller Mapping Model for Nonadiabatic Dynamics”, Journal of Physical Chemistry Letters, 2021, 12, 2496–2501 [Link]

Presentations & Talks

“Nonadiabatic Field on Quantum Phase Space“
Poster. Beijing Molecular Sciences Conference 2025 (BMS2025), Beijing, May 2025
“Nonadiabatic Field on Quantum Phase Space“
Poster. The 11th Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC11), Kobe, Japan, April 2025
“Theoretical Methods for Ultrafast Photochemical Processes”
Lecture. 2025 Peking University Spring School on Quantum Molecular Dynamics, Beijing, April 2025
“Nonadiabatic Field on Quantum Phase Space“
Poster. The 11th Triennial Congress of the International Society for Theoretical Chemical Physics (ISTCP2024), Qingdao, October 2024
(Excellent Poster Award)
“Phase Space Nonadiabatic Dynamics with Nonadiabatic Field“
Poster. International Workshop on New Advances in Theoretical and Computational Molecular Sciences for Complex and Quantum Processes (TMCQ2024), Seoul, Korea, July 2024
“Nonadiabatic Field“
Oral Presentation. The 34th CCS Congress, Guangzhou, June 2024.
“Phase Space Nonadiabatic Dynamics with Nonadiabatic Field“
Poster. The 5th Frontier Forum for Physical Chemistry Graduates, Beijing, May 2024.
“Comprehensive Phase Space Mapping Model for Nonadiabatic Quantum Dynamics”
Poster. The 18th National Conference on Chemical Dynamics, Dalian, August 2023.
(Excellent Poster Award)
“Phase Space Mapping Approaches for Nonadiabatic Dynamics“
Poster. The 33rd CCS Congress, Qingdao, June 2023.
“Phase Space Mapping Approaches for Nonadiabatic Dynamics“
Oral Presentation (online format). The 4th Frontier Forum for Physical Chemistry Graduates, Beijing, November 2022.
(Excellent Presentation Award) [Video Link]
“Constraint Mapping Phase Space Nonadiabatic Dynamics“
Poster. The 17th National Conference on Chemical Dynamics, Huangshan, August 2022.
(Excellent Poster Award)
“Novel Phase Space Mapping Approaches for Nonadiabatic Quantum Dynamics“
Oral Presentation (online format). ACS Fall 2022, Chicago, USA, August 2022.
“Nonadiabatic Dynamics Methods Based On Constrained Phase Space Mapping Model“
Poster. The 14th National Conference of Quantum Chemistry, Shanghai, October 2021

Teaching

Lecturer, 2025 Peking University Spring School on Quantum Molecular Dynamics, Peking University, April 2025
TA, Quantum Chemistry, Peking University, 2022 Spring
TA, Advanced Physical Chemistry, Peking University, 2021 Fall
TA, Theoretical and Computational Chemistry II, Peking University, 2020 Fall