109 citations · 109 across the 1 of their papers we have counts for
3 papers
cond-mat.stat-mech2014★ 109 cited
Kinetically Constrained Ring-Polymer Molecular Dynamics for Non-adiabatic Chemical Reactions
Artur R. Menzeleev, Franziska Bell, Thomas F. Miller
We extend ring-polymer molecular dynamics (RPMD) to allow for the direct simulation of general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) RP…
cond-mat.stat-mech2011
Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods
Artur R. Menzeleev, Nandini Ananth, Thomas F. Miller
The use of ring polymer molecular dynamics (RPMD) for the direct simulation of electron transfer (ET) reaction dynamics is analyzed in the context of Marcus theory, semiclassical i…
cond-mat.stat-mech2008
Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid
Thomas F. Miller
Ring polymer molecular dynamics (RPMD) is used to directly simulate the dynamics of an excess electron in a supercritical fluid over a broad range of densities. The accuracy of the…