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 …

While the performance of density functional approximations (DFAs) for gas phase reaction
energetics has been extensively benchmarked, their reliability for activation barriers on …

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 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 …

We review studies of molecular interactions and chemical reactions at metal surfaces,
emphasizing progress toward a predictive theory of surface chemistry and catalysis. For …

Ab initio molecular dynamics (AIMD) calculations using the specific reaction parameter
approach to density functional theory are presented for the reaction of D 2 on Cu (111) at …

Recent advances in theoretical characterization of reaction dynamics on metal surfaces are
reviewed. It is shown that the widely available density functional theory of metals and their …

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 …