Assessment of electron–proton correlation functionals for vibrational spectra of shared-proton systems by constrained nuclear-electronic orbital density functional theory
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