Publication
Constrained Nuclear-Electronic Orbital QM/MM Approach for Simulating Complex Systems with Quantum Nuclear Delocalization Effects Incorporated
Spectroscopic Quantification of the Inverted Singlet–Triplet Gap in Pentaazaphenalene
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
Efficient O-demethylation of lignin-derived aromatic compounds under moderate conditions
Incorporating Nuclear Quantum Effects in Molecular Dynamics with a Constrained Minimized Energy Surface
Our first JACS paper: Molecular dynamics based on cNEO-DFT energy surface
In this paper, we combined two theories we developed in our group: cNEO-DFT and CMES-MD and used cNEO-DFT energy as the CMES for molecular dynamics (MD) simulations. We call the new MD method cNEO-MD. On …