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 …

Dissociative chemisorption is the initial and often rate-limiting step in many heterogeneous
processes. As a result, an in-depth understanding of the reaction dynamics of such …

The high cost of low temperature fuel cells is to a large part dictated by the high loading of Pt
required to catalyse the oxygen reduction reaction (ORR). Arguably the most viable route to …

The first book dedicated to this new and powerful computational method begins with a
comprehensive description of MCTDH and its theoretical background. There then follows a …

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 …

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 …

We quantitatively evaluate the contribution of electron-hole pair excitations to the reactive
dynamics of H 2 on Cu (110) and N 2 on W (110), including the six dimensionality of the …

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

Here, we give a full account of a large collaborative effort toward an atomic-scale
understanding of modern industrial ammonia production over ruthenium catalysts. We show …