Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum effects

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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