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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.
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Zehua Chen, and Yang Yang. Incorporating Nuclear Quantum Effects in Molecular Dynamics. arxiv.
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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.
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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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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.
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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.