203 citations · 233 across the 22 of their papers we have counts for
6 papers · 1 filter
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…
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)…
Representation and Conservation of Angular Momentum in the Born-Oppenheimer Theory of Polyatomic Molecules
Robert Littlejohn, Jonathan Rawlinson, Joseph Subotnik
This paper concerns the representation of angular momentum operators in the Born-Oppenheimer theory of polyatomic molecules and the various forms of the associated conservation law…
The Parallel-Transported (Quasi)-Diabatic Basis
Robert Littlejohn, Jonathan Rawlinson, Joseph Subotnik
This article concerns the use of parallel transport to create a diabatic basis. The advantages of the parallel-transported basis include the facility with which Taylor series expan…
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…
Molecular polaritonics: Chemical Dynamics under strong Light-Matter Coupling
Tao E. Li, Bingyu Cui, Joseph E. Subotnik +1
Chemical manifestations of strong light-matter coupling have been recently subject of intense experimental and theoretical studies. Here we review the present status of this field.…