About 30% of the world's primary energy consumption is in friction. The economic losses
caused by friction energy dissipation and wear account for about 2%–7% of its gross …

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 …

Spillover of adsorbed species from one active site to another is a key step in heterogeneous
catalysis. However, the factors controlling this step, particularly the spillover of polyatomic …

Electronic friction is a correction to the Born-Oppenheimer approximation, whereby nuclei in
motion experience a drag in the presence of a manifold of electronic states. The notion of …

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

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 …

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 …

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 …

The dissociative chemisorption of small molecules such as methane and water on metal
surfaces is a key step in many important catalyzed reactions. However, it has only very …