We review the Surface Hop** including ARbitrary Couplings (SHARC) approach for
excited‐state nonadiabatic dynamics simulations. As a generalization of the popular surface …

Intersystem crossing is a radiationless process that can take place in a molecule irradiated
by UV‐Vis light, thereby playing an important role in many environmental, biological and …

Full multiple spawning is a formally exact method to describe the excited-state dynamics of
molecular systems beyond the Born-Oppenheimer approximation. However, it has been …

Over the past ten years or so, great advances in our understanding of the dynamics of
elementary (bimolecular) polyatomic reactions in the gas-phase have occurred. This has …

Despite extensive kinetics/theoretical studies, information on the detailed mechanism
(primary products, branching ratios (BRs)) for many important combustion reactions of O …

We review the progress made in the understanding of the dynamics of the reactions of
ground state oxygen atoms, O (3P), with unsaturated hydrocarbons (acetylene, ethylene …

Oxygen atom addition and insertion reactions may provide a pathway to chemical
complexity in ices that are too cold for radicals to diffuse and react. We have studied the ice …

Comprehension of the detailed mechanism of O (3P)+ unsaturated hydrocarbon reactions is
complicated by the existence of many possible channels and intersystem crossing (ISC) …

In this article, we review nonadiabatic molecular dynamics (NAMD) methods for modeling
spin-crossover transitions. First, we discuss different representations of electronic states …

In this work, we derive a method to perform trajectory-based nonadiabatic dynamics that is
able to describe both nonadiabatic transitions and intersystem crossing events (transitions …