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The Journal of Chemical Physics|March 2, 2020
Constrained nuclear-electronic orbital density functional theory: Energy surfaces with nuclear quantum effectsXi Xu, Yang YangThe Journal of Chemical Physics|July 9, 2021
Molecular vibrational frequencies from analytic Hessian of constrained nuclear-electronic orbital density functional theoryXi Xu, Yang YangThe Journal of Chemical Physics|August 24, 2020
Full-quantum descriptions of molecular systems from constrained nuclear-electronic orbital density functional theoryXi Xu, Yang YangThe Journal of Physical Chemistry Letters|September 22, 2021
Plasmon Character Index: An Accurate and Efficient Metric for Identifying and Quantifying Plasmons in MoleculesJames Langford, Xi Xu, Yang YangJournal 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 YangThe Journal of Chemical Physics|December 23, 2024
Assessment of electron-proton correlation functionals for vibrational spectra of shared-proton systems by constrained nuclear-electronic orbital density functional theoryYuzhuo Yang, Yuzhe Zhang, Yang 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.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.The Journal of Physical Chemistry. A|July 20, 2023
Constrained Nuclear-Electronic Orbital Density Functional Theory with a Dielectric Continuum Solvent ModelXi XuThe Journal of Chemical Physics|April 15, 2025
Modeling electronic absorption spectra with nuclear quantum effects in constrained nuclear-electronic orbital frameworkXi XuPageof 1,725