1 citations · 1 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2023★ 1 cited
On the use of QM/MM Surface Hopping simulations to understand thermally-activated rare event nonadiabatic transitions in the condensed phase
Alec J. Coffman, Zuxin Jin, Junhan Chen +2
We implement a rare-event sampling scheme for quantifying the rate of thermally-activated nonadiabatic transitions in the condensed phase. Our QM/MM methodology uses the recently d…
physics.chem-ph2023
Nonadiabatic Potential Energy Surfaces For A Molecule on a Surface as Found by Constrained Complete Active Space Theory
Junhan Chen, Joseph Subotnik
In order to study electron-transfer mediated chemical processes on a metal surface, one requires not one but two potential energy surfaces (one ground state and one excited state)…
physics.chem-ph2022
Active Spaces and Non-Orthogonal Configuration Interaction Approaches for Investigating Molecules on Metal Surfaces
Junhan Chen, Wenjie Dou, Joseph Subotnik
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal…