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The Journal of Physical Chemistry Letters|June 18, 2025
Nonadiabatic Dynamics with Constrained Nuclear-Electronic Orbital TheoryZhe Liu, Zehua Chen, Yang Yang
Journal of Chemical Theory and Computation|August 11, 2025
Periodic Constrained Nuclear-Electronic Orbital Density Functional Theory for Nuclear Quantum Effects: Method Development and Application to Hydrogen Adsorption on Pt(111)Zehua Chen, Yang Yang
The Journal of Physical Chemistry Letters|January 3, 2023
Incorporating Nuclear Quantum Effects in Molecular Dynamics with a Constrained Minimized Energy SurfaceZehua Chen, Yang Yang
Journal of the American Chemical Society|February 24, 2022
Molecular Dynamics with Constrained Nuclear Electronic Orbital Density Functional Theory: Accurate Vibrational Spectra from Efficient Incorporation of Nuclear Quantum EffectsXi Xu, Zehua Chen, Yang Yang
The Journal of Physical Chemistry. A|June 19, 2023
Calculating Vibrational Excited State Absorptions with Excited State Constrained Minimized Energy SurfacesYiwen Wang, Zehua Chen, Yang Yang
The Journal of Chemical Physics|October 1, 2024
Where is the hidden intramolecular H-bonding vibrational signal in the proline matrix IR spectrum?James Langford, Yuzhe Zhang, Zehua Chen, et al.
Journal of Chemical Theory and Computation|August 12, 2025
Constrained Nuclear-Electronic Orbital Theory for Quantum ComputationTanner Culpitt, Zehua Chen, Fabijan Pavošević, et al.
Journal of Chemical Theory and Computation|January 8, 2025
Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum EffectsZehua Chen, Jingjing Zheng, Donald G Truhlar, et al.
The Journal of Chemical Physics|June 15, 2023
Describing proton transfer modes in shared proton systems with constrained nuclear-electronic orbital methodsYuzhe Zhang, Xi Xu, Nan Yang, et al.
Journal of Chemical Theory and Computation|December 14, 2023
Vibrational Spectra of Highly Anharmonic Water Clusters: Molecular Dynamics and Harmonic Analysis Revisited with Constrained Nuclear-Electronic Orbital MethodsYuzhe Zhang, Yiwen Wang, Xi Xu, et al.
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