Constrained Nuclear-Electronic Orbital QM/MM Approach for Simulating Complex Systems with Quantum Nuclear Delocalization Effects Incorporated
Vibrational Spectra of Highly Anharmonic Water Clusters: Molecular Dynamics and Harmonic Analysis Revisited with Constrained Nuclear-Electronic Orbital Methods
Calculating Vibrational Excited State Absorptions with Excited State Constrained Minimized Energy Surfaces
Describing proton transfer modes in shared proton systems with constrained nuclear–electronic orbital methods
Incorporating Nuclear Quantum Effects in Molecular Dynamics with a Constrained Minimized Energy Surface
Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum effects
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