NEO – Yang Research Group – UW–Madison

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

Enhancing the applicability of multicomponent time-dependent density functional theory

Molecular Vibrational Frequencies within the Nuclear–Electronic Orbital Framework

Stability Conditions and Local Minima in Multicomponent Hartree-Fock and Density Functional Theory

Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies

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