Submitted Preprints
- Zehua Chen, Jingjing Zheng, Donald G. Truhlar, and Yang Yang, Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects., Available through ChemRxiv
Published
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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. -
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. In Production.Editor’s pick
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Read more DocumentKenneth Wilson, William Styers, Samuel Wood, R. Claude Woods, Robert McMahon, Zhe Liu, Yang Yang, and Etienne Garand. Spectroscopic Quantification of the Inverted Singlet–Triplet Gap in Pentaazaphenalene. Vol. 146, no. 23, J. Am. Chem. Soc., 2024, pp. 15688-92. -
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”.
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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, and part of the 2023 JCP Emerging Investigators Special Collection
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Read more DocumentYueqing Wang, Mingjie Chen, Yang Yang, John Ralph, and Xuejun Pan. Efficient O-Demethylation of Lignin-Derived Aromatic Compounds under Moderate conditions. Vol. 13, RSC Advances, 2023, p. 5925. -
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. -
Read more DocumentJames Langford, Xi Xu, and Yang Yang. Plasmon Character Index: An Accurate and Efficient Metric for Identifying and Quantifying Plasmons in Molecules. Vol. 12, no. 38, J. Phys. Chem. Lett., 2021, pp. 9391-7. -
Xi Xu, and Yang Yang. Molecular Vibrational Frequencies from Analytic Hessian of Constrained Nuclear-Electronic Orbital Density Functional Theory. Vol. 154, no. 24, J. Chem. Phys., 2021, p. 244110.Part of the 2021 JCP Emerging Investigators Special Collection
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Read more DocumentXi Xu, and Yang Yang. Full-Quantum Descriptions of Molecular Systems from Constrained Nuclear–Electronic Orbital Density Functional Theory. Vol. 153, no. 7, J. Chem. Phys., 2020, p. 074106. -
Read more DocumentXi Xu, and Yang Yang. Constrained Nuclear-Electronic Orbital Density Functional Theory: Energy Surfaces With Nuclear Quantum effects. Vol. 152, no. 8, J. Chem. Phys., 2020, p. 084107.