Publication

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

New Publication: Reaction Rate Calculations with Quantum Nuclear Delocalization Effects Incorporated via the CNEO Framework

Posted on January 7, 2025

We are excited to share our latest research, titled Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects, which has just been published in Journal of Chemical Theory and Computation! 🎉 …

Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects

Epitaxy Orientation and Kinetics Diagnosis for Zinc Electrodeposition

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

Where is the Hidden Intramolecular H-bonding Vibrational Signal in the Proline Matrix IR Spectrum?

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