The constrained nuclear–electronic orbital (CNEO) framework for nuclear quantum effects in quantum chemistry and molecular simulations
Analytic polarizability and vibrational Raman spectra from constrained nuclear-electronic orbital density functional theory
Characterizing Infrared Spectra of OH–·(H2O)2 and OH–·(H2O)3 with Constrained Nuclear-Electronic Orbital Molecular Dynamics
Periodic Constrained Nuclear-Electronic Orbital Density Functional Theory for Nuclear Quantum Effects: Method Development and Application to Hydrogen Adsorption on Pt(111)
Finite-Temperature Double Proton Transfer in Formic Acid Dimer via Constrained Nuclear-Electronic Orbital Molecular Dynamics: Lower Barriers and Enhanced Rates from Nuclear Quantum Delocalization
Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects
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