Preprints
- Yiwen Wang, Zehua Chen, and Yang Yang. Calculating vibrational excited state absorptions with excited state constrained minimized energy surfaces. Available through ChemRxiv.
- 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. Available through ChemRxiv.
Published
-
Yueqing 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.
-
Zehua 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.
-
Xi 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.
-
James 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
Read more Document -
Xi 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.
-
Xi 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.