Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum effects
Plasmon Character Index: An Accurate and Efficient Metric for Identifying and Quantifying Plasmons in Molecules
Molecular vibrational frequencies from analytic Hessian of constrained nuclear-electronic orbital density functional theory
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