We review the state-of-the art in dynamics calculations on the reactive scattering of H2 from
metal surfaces, which is an important model system of an elementary reaction that is …

Electronically nonadiabatic interactions between molecules and metal surfaces are now well
known. Evidence is particularly clear from studies of diatomic molecules that molecular …

We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …

Accurate barriers for rate controlling elementary reactions on metal surfaces are key to
understanding, controlling, and predicting the rate of heterogeneously catalyzed processes …

Although important to heterogeneous catalysis, the ability to accurately model reactions of
polyatomic molecules with metal surfaces has not kept pace with developments in gas …

The field of gas‐phase chemical dynamics has developed superb experimental methods to
probe the detailed outcome of gas‐phase chemical reactions. These experiments inspired …

Dynamics of gas-surface reactions is of fundamental importance to various interfacial
problems. Accurate modeling of gas-surface reaction dynamics requires a globally accurate …

At present, molecular dynamics with electronic friction (MDEF) is the workhorse model to go
beyond the Born–Oppenheimer approximation in modeling dynamics of molecules at metal …

Chemical reactions at the gas–surface interface are ubiquitous in the chemical industry as
well as in nature. Investigating these processes at a microscopic, quantum state–resolved …

Being able to calculate reaction barrier heights to within chemical accuracy (errors< 1
kcal/mol) is crucial to the accurate modeling of chemical reactions. Although accurate …