Education
2011-2015 BS Peking University
2015-2021 PhD Duke University Advisor: Weitao Yang
2021-present Postdoctoral Associate University of Wisconsin-Madison
Research interests
– Nuclear quantum effects in complex environments
– Electronic structure theory
– Multiscale modeling
– Machine learning for molecular simulations
Publications at UW
-
Read more DocumentZehua Chen, Jingjing Zheng, Donald G. Truhlar, and Yang Yang. Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces With Nuclear Quantum Effects. Vol. 21, no. 2, J. Chem. Theory Comput., 2025, pp. 590-04. -
Read more DocumentJin Zhao, Zehua Chen, Zhihui Chen, Zeyi Meng, Jianwei Zhang, Wenjie Lv, Congshan Guo, Zhizhen Lv, Shouce Huang, Yang Yang, Zhongfan Liu, and Jingshu Hui. Epitaxy Orientation and Kinetics Diagnosis for Zinc Electrodeposition. Vol. 19, no. 1, ACS Nano, 2025, pp. 736-47. -
Xianyuan Zhao, Zehua Chen, and Yang Yang. Constrained Nuclear-Electronic Orbital QM/MM Approach for Simulating Complex Systems With Quantum Nuclear Delocalization Effects Incorporated. Vol. 5, no. 4, Chem. Phys. Rev., 2024, p. 041401.Featured Article
Read more Document -
Read more DocumentJames Langford, Yuzhe Zhang, Zehua Chen, and Yang Yang. Where Is the Hidden Intramolecular H-Bonding Vibrational Signal in the Proline Matrix IR Spectrum?. Vol. 161, no. 13, J. Chem. Phys., 2024, p. 134302. -
Read more DocumentYuzhe Zhang, Yiwen Wang, Xi Xu, Zehua Chen, and Yang Yang. Vibrational Spectra of Highly Anharmonic Water Clusters: Molecular Dynamics and Harmonic Analysis Revisited With Constrained Nuclear-Electronic Orbital Methods. Vol. 19, no. 24, J. Chem. Theory Comput., 2023, pp. 9358–9368. -
Yiwen Wang, Zehua Chen, and Yang Yang. Calculating Vibrational Excited State Absorptions With Excited State Constrained Minimized Energy Surfaces. Vol. 127, no. 25, J. Phys. Chem. A, 2023, pp. 5491–5501.Published as part of The Journal of Physical Chemistry virtual special issue “Early-Career and Emerging Researchers in Physical Chemistry Volume 2”.
Read more Document -
Yuzhe Zhang, Xi Xu, Nan Yang, Zehua Chen, and Yang Yang. Describing Proton Transfer Modes in Shared Proton Systems With Constrained nuclear–electronic Orbital methods. Vol. 158, no. 23, J. Chem. Phys., 2023, p. 231101.Editor’s pick
Part of the 2023 JCP Emerging Investigators Special Collection
Read more Document -
Read more DocumentZehua Chen, and Yang Yang. Incorporating Nuclear Quantum Effects in Molecular Dynamics With a Constrained Minimized Energy Surface. Vol. 14, no. 1, J. Phys. Chem. Lett., 2023, pp. 279-86. -
Read more DocumentXi Xu, Zehua Chen, and Yang Yang. Molecular Dynamics With Constrained Nuclear Electronic Orbital Density Functional Theory: Accurate Vibrational Spectra from Efficient Incorporation of Nuclear Quantum effects. Vol. 144, no. 9, J. Am. Chem. Soc., 2022, pp. 4039-46.