This review introduces hydrogen depth profiling by nuclear reaction analysis (NRA) via the
resonant 1 H (15 N, αγ) 12 C reaction as a versatile method for the highly depth-resolved …

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 …

Copper-based catalysts play a pivotal role in many industrial processes and hold a great
promise for electrocatalytic CO2 reduction reaction into valuable chemicals and fuels …

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 …

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 …

The question of which forms of energy can best promote activated processes is central to the
field of chemical reaction dynamics. An important goal of this field then is to determine which …

We present an exposition of the various theoretical models currently in use for describing the
dynamics of molecular dissociation at surfaces. We begin by outlining the representations of …

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 …