Electrochemical Deoxygenation of a TiIV−Oxo Complex to Enable Catalytic Reductive Oxygen-Atom Transfer from Organic Molecules
Assessing Constrained Nuclear−Electronic Orbital Theory for the Floppy CH5+ Ion: Geometry-Dependent Zero-Point Effects on Structure, Hydrogen Rearrangement Dynamics, and Simulated IR Spectra
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