Full-quantum descriptions of molecular systems from constrained nuclear–electronic orbital density functional theory
Constrained nuclear-electronic orbital density functional theory: Energy surfaces with nuclear quantum effects
Molecular Vibrational Frequencies with Multiple Quantum Protons within the Nuclear-Electronic Orbital Framework
Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium
Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries
Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities