The dream of theoretical surface chemistry is to predict the outcome of reactions in order to
find the ideal catalyst for a certain application. Having a working ab initio theory in hand …

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 …

The Born–Oppenheimer approximation (BOA), which serves as the basis for our
understanding of chemical bonding, reactivity and dynamics, is routinely violated for …

We describe a new instrument that uses ion imaging to study molecular beam-surface
scattering and surface desorption kinetics, allowing independent determination of both …

We present a new implementation of ion imaging for the study of surface scattering
processes. The technique uses a combination of spatial ion imaging with laser slicing and …

In scattering of H2 from Cu (111), vibrational excitation has so far defied an accurate
theoretical description. To expose the causes of the large discrepancies with experiment, we …

Electronically nonadiabatic dynamics can be important in collisions of molecules at surfaces;
for example, when vibrational degrees of freedom of molecules are coupled to electron-hole …

Nitrogen bond activation is a pivotal process in chemistry, with bond excitation being
fundamental to understanding the underlying mechanisms, making the preparation of …

Using molecular beam cooled samples and quantum state-selective detection, we observe
v= 0→ 1 vibrational transitions when HCl (v= 0) collides with an Ag (111) surface and derive …

In this work, we present a theoretical study of the scattering dynamics of NO (ν= 3) from an
ideal unreconstructed Au (111) surface. The simulations are performed in reduced …