Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …

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 …

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

We describe a multiple electronic state adaptation of the mapping approach to surface
hopping introduced recently by Mannouch and Richardson [J. Chem. Phys. 158, 104111 …

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

We present a nonadiabatic classical-trajectory approach that offers the best of both worlds
between fewest-switches surface hopping (FSSH) and quasiclassical mapping dynamics …

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 …

Charge-transfer reactions are ubiquitous and play important roles in various gaseous
environments, but, despite a long history of extensive research, our understanding of their …