The talk will discuss recent developments in the simulation of coupled electronic and nuclear dynamics in condensed-phase chemical reactions [1-5].  In particular, we will describe the use of ring polymer molecular dynamics, semiclassical methods, and exact quantum methods to characterize electron transfer and proton coupled electron transfer reaction dynamics.[1] T. F. Miller, III, `Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid.'  J. Chem. Phys., 129 (2008) 194502.[2] A. R. Menzeleev and T. F. Milller, III.  `Ring polymer molecular dynamics beyond the linear response regime: Excess electron injection and trapping in liquids.'  J. Chem. Phys., 132 (2010) 034106.[3] N. Ananth and T. F. Milller, III,  `Exact quantum statistics for electronically nonadiabatic systems using continuous path variables.'   J. Chem. Phys., 133 (2010) 234103.[4] A. R. Menzeleev, N. Ananth, and T. F. Milller, III, `Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods.'  J. Chem. Phys., 135 (2011) 074106.[5] N. Boekelheide, R. Salomon-Ferrer, and T. F. Milller, III, `Dynamics and dissipation in enzyme catalysis.'  Proc. Natl. Acad. USA, 108 (2011) 16159.

Direct simulation of electron transfer and proton-coupled electron transfer dynamics in the condensed phase

243rd National Meeting (2012)

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