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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. -
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.