We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

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 …

Methods for accurately computing the interaction of molecules with metal surfaces are
critical to understanding and thereby improving heterogeneous catalysis. We introduce an …

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 …

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 use of methane as one of the cleanest energy sources has attracted significant public
awareness, and methane production processes with less environmental impact than …

This perspective addresses four challenges facing theorists whose aim is to make
quantitatively accurate predictions for reactions of molecules on metal surfaces, and …

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 …