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 …

Great success has been achieved in the modeling of gas-surface elementary processes by
the use of the Born-Oppenheimer approximation. However, in metal surfaces low energy …

This Perspective presents a personal overview of the current status of the theory of chemical
kinetics and mechanisms for complex processes. We attempt to assess the status of the field …

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 …

Ab initio molecular dynamics (AIMD) simulations of molecule–surface scattering allow first-
principles characterization of the dynamics. However, the large number of density functional …

The dissociative chemisorption of methane on metal surfaces is of fundamental and practical
interest, being a rate-limiting step in the steam reforming process. The reaction is best …

While the ab initio molecular dynamics (AIMD) approach to gas–surface interaction has
been instrumental in exploring important issues such as energy transfer and reactivity, it is …

Direct dynamics simulations become increasingly popular in studying reaction dynamics for
complex systems where analytical potential energy surfaces (PESs) are unavailable. Yet …