2 papers
physics.chem-ph2026
Diabatic Seam Space Sampling for Hydrogen Tunneling Systems with Nuclear-Electronic Orbital Theory
Joseph A. Dickinson, Eno Paenurk, Sharon Hammes-Schiffer
Hydrogen tunneling is central to many chemical and biological processes. Herein, we introduce the vibronic-SHAKE (V-SHAKE) approach to comprehensively sample energy-conserving mole…
physics.chem-ph2026
Extended Lagrangian molecular dynamics on vibronic surfaces in the nuclear-electronic orbital framework
Joseph A. Dickinson, Mathew Chow, Eno Paenurk +1
Proton transfer is central to many processes of chemical interest. The simulation of proton transfer dynamics requires the inclusion of nuclear quantum effects, such as zero-point…