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Yi Qin Gao, Ph.D.

Affiliations: 
1989-1993 Chemistry Sichuan University, Chengdu Shi, Sichuan Sheng, China 
 1993-1996 Institute of Chemistry Chinese Academy of Sciences, Beijing, China 
 1996-2001 Chemistry & Chemical Engineering California Institute of Technology, Pasadena, CA 
 2001-2002 Chemistry & Chemical Engineering California Institute of Technology, Pasadena, CA 
 2002-2004 Chemistry & Chemical Biology Harvard University, Cambridge, MA, United States 
 2004-2010 Chemistry Texas A & M University, College Station, TX, United States 
 2010- Chemistry & Molecular Engineering Peking University, Beijing, Beijing Shi, China 
Area:
Theoretical/Computational Chemistry and Biophysical Chemistry
Website:
http://www.chem.pku.edu.cn/index.php?id=382
Google:
"Yi Qin Gao"
Bio:

Gao, Yi Qin (2001) Theory of ozone isotopic effects and various electron transfer reactions. Dissertation (Ph.D.), California Institute of Technology (2001).

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Parents

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Rudolph A. Marcus grad student 1996-2001 Caltech
Rudolph A. Marcus post-doc 2001-2002 Caltech
Martin Karplus post-doc 2002-2004 Harvard

Children

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Chenhu Qiu research assistant 2015-2016 Peking University
Zhuoran Qiao research assistant 2017-2019 Peking University
Qiang Shao grad student 2009 Texas A & M
Chengwen Liu grad student 2010-2015 Peking University
Yi Isaac Yang grad student 2010-2015 Peking University
Wenjun Xie grad student 2012-2017 Peking University
Jun Zhang grad student 2012-2017 Peking University
Luming Meng post-doc 2015-2017 Peking University

Collaborators

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Publications

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Xie Z, Li Y, Xia Y, et al. (2025) Multiscale Force Field Model Based on a Graph Neural Network for Complex Chemical Systems. Journal of Chemical Theory and Computation
Li M, Huang Y, Xia Y, et al. (2025) Effective Nucleation Size for Ice Crystallization. Journal of Chemical Theory and Computation
Cui Q, Gao Y, Kurashige Y, et al. (2024) Editorial: Developments of Theoretical and Computational Chemistry Methods in Asia. Journal of Chemical Theory and Computation. 20: 6425
Yuan S, Han X, Zhang J, et al. (2024) Generating High-Precision Force Fields for Molecular Dynamics Simulations to Study Chemical Reaction Mechanisms Using Molecular Configuration Transformer. The Journal of Physical Chemistry. A
Zhang J, Liu S, Chen M, et al. (2023) Unsupervisedly Prompting AlphaFold2 for Accurate Few-Shot Protein Structure Prediction. Journal of Chemical Theory and Computation
Zhang J, Chen D, Xia Y, et al. (2023) Artificial Intelligence Enhanced Molecular Simulations. Journal of Chemical Theory and Computation
Lei YK, Zhang Z, Han X, et al. (2022) Locating Transition Zone in Phase Space. Journal of Chemical Theory and Computation
Li M, Zhang J, Niu H, et al. (2022) Phase Transition between Crystalline Variants of Ordinary Ice. The Journal of Physical Chemistry Letters. 13: 8601-8606
Han X, Zhang J, Yang YI, et al. (2022) Enhanced Sampling Simulation Reveals How Solvent Influences Chirogenesis of the Intra-Molecular Diels-Alder Reaction. Journal of Chemical Theory and Computation
Zhang J, Lei YK, Zhang Z, et al. (2021) Deep reinforcement learning of transition states. Physical Chemistry Chemical Physics : Pccp
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