Great success has been achieved in the modeling of gas-surface elementary processes by
the use of the Born-Oppenheimer approximation. However, in metal surfaces low energy …

The field of gas‐phase chemical dynamics has developed superb experimental methods to
probe the detailed outcome of gas‐phase chemical reactions. These experiments inspired …

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 …

While density functional theory (DFT) is perhaps the most used electronic structure theory in
chemistry, many of its practical aspects remain poorly understood. For instance, DFT at the …

Understanding polar molecule dynamics on bimetallic surfaces, especially electropositivity
and electronegativity, remains a challenge. Here, we report the reactivity of HCl on a …

Ab initio molecular dynamics (AIMD) simulations of molecule–surface scattering allow first-
principles characterization of the dynamics. However, the large number of density functional …

While the ab initio molecular dynamics (AIMD) approach to gas–surface interaction has
been instrumental in exploring important issues such as energy transfer and reactivity, it is …

An accurate description of reactive scattering of molecules on metal surfaces often requires
the modeling of energy transfer between the molecule and the surface phonons. Although …

The production of many bulk chemicals relies on heterogeneous catalysis. The rational
design or improvement of the required catalysts critically depends on insights into the …

Recent advances in theoretical characterization of reaction dynamics on metal surfaces are
reviewed. It is shown that the widely available density functional theory of metals and their …