The time-dependent Stokes shift is frequently used to study solvation dynamics
experimentally and on the computer. Its ability to provide locally resolved information on …

The inclusion of explicit polarization in molecular dynamics simulation has gained
increasing interest during the last several years. An understudied area is the role of …

We investigate the molecular origin of the fluorescence Stokes shift in an aqueous liquid. By
examining the speed of energy change, the solvation response function is explicitly …

The linear response (LR) approximation forms the cornerstone of nonequilibrium statistical
mechanics and has found special utility in studies of solvation dynamics, in which LR implies …

The validity of linear response theory (LRT) in computer simulations of solvation dynamics,
ie the time-dependent Stokes shift, has been debated widely during the last decades. Since …

Measurements of time-resolved Stokes shifts on picosecond to nanosecond time scales
have been used to probe the polar solvation dynamics of biological systems. Since it is …

This chapter deals with several aspects of theory and computer simulation of solvation
dynamics (SD), the solvent response to a change in solutesolvent interactions brought about …

A microscopic statistical mechanical theory of solvation dynamics is presented. The theory is
capable of reproducing the characteristic multiphasic behavior of the solvation correlation …

The molecular dynamics method has been used tosimulate solvent relaxation around a
dissolved solute molecule after a sudden change in its permanent dipole moment. The …

We apply the combination of the reference interaction-site model (RISM) theory and mode-
coupling theory (MCT) for the description of solvation dynamics in acetonitrile. The RISM …