Rare Event Kinetics of Ion Pairing in Solution

I will describe efforts to understand rare event processes of ions in solution. We employ a range of theoretical techniques comparing full atomistic molecular dynamics simulation for generation of ensembles and dynamic response to reduced models of a Generalized Langevin Equation form. We explore alternatives to conventional distance reaction coordinates such as electric fields, coordination numbers, Google Page Rank, and vibrational frequencies. Extensions of concepts invoked in Marcus theory will be described. Such analysis provides a framework for enhancing understanding of phenomena in response to inhomogeneities, coupling of multiple time scales, and energy transfer. Such techniques show promise for elucidating rare-event kinetics in complex systems.