Over the last 20 to 25 years theoretical chemistry (particularly theoretical chemical kinetics)
has played an increasingly important role in developing chemical kinetics models for …

Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …

The most commonly used theoretical models for describing chemical kinetics are accurate in
two limits. When relaxation is fast with respect to reaction time scales, thermal transition state …

Quantitative simulations of electronically nonadiabatic molecular processes require both
accurate dynamics algorithms and accurate electronic structure information. Direct …

This review describes how conical intersections affect measured molecular spectra and
simple photofragmentation processes. We consider excitations that result in electron …

This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …

Trajectory surface hopping (TSH) is a widely used mixed quantum-classical dynamics
method that is used to simulate molecular dynamics with multiple electronic states. In TSH …

Decoherence is the tendency of a time-evolved reduced density matrix for a subsystem to
assume a form corresponding to a statistical ensemble of states rather than a coherent …

The time-dependent quantum wave packet approach has been improved and formulated to
treat the multiple surface problems and thus provided a new simple, yet a clear quantum …

Nonadiabatic events, in which the Born-Oppenheimer approximation breaks down, are
ubiquitous in chemistry and biology. It is now widely accepted that they are facilitated by …