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 …

This article discusses applications of Bayesian machine learning for quantum molecular
dynamics. One particular formulation of quantum dynamics advocated here is in the form of …

Helium Atom Scattering (HAS) and Helium Spin-Echo scattering (HeSE), together helium
scattering, are well established, but non-commercial surface science techniques. They are …

This perspective article reviews the state-of-the-art of grazing incidence fast atom and
molecule diffraction (GIFAD and GIFMD) simulations and addresses the main challenges …

Molecular energy transfer and reactions at solid surfaces depend on the molecular
orientation relative to the surface. While such steric effects have been largely understood in …

Rotational motion lies at the heart of intermolecular, molecule-surface chemistry and cold
molecule science, motivating the development of methods to excite and de-excite rotations …

The coherent evolution of a molecular quantum state during a molecule-surface collision is a
detailed descriptor of the interaction potential which was so far inaccessible to …

The design of a high-efficiency mass spectrometer is described, aimed at residual gas
detection of low mass species using low-energy electron impact, with particular applications …

A magnetically manipulated molecular beam technique is used to change the rotational
orientation of H2 molecules which collide with a stepped Cu (511) surface and explore how …