Molecular energy transfer processes at solid surfaces are profoundly important, influencing
trapping, desorption, diffusion, and reactivity; in short, all of the elementary steps needed for …

We review studies of molecular interactions and chemical reactions at metal surfaces,
emphasizing progress toward a predictive theory of surface chemistry and catalysis. For …

Ab initio molecular dynamics (AIMD) simulations enable the accurate description of reactive
molecule–surface scattering especially if energy transfer involving surface phonons is …

While the performance of density functional approximations (DFAs) for gas phase reaction
energetics has been extensively benchmarked, their reliability for activation barriers on …

Electron–hole pair (ehp) excitation is thought to substantially affect the dynamics of
molecules on metal surfaces, but it is not clear whether this can be better addressed by …

This perspective addresses four challenges facing theorists whose aim is to make
quantitatively accurate predictions for reactions of molecules on metal surfaces, and …

Plasma-activation of N 2 via vibrational excitations or electronic excitations enhances the
dissociative sticking probability on Ru-surfaces with respect to ground-state N 2. We …

Ab initio molecular dynamics with electronic friction (AIMDEF) is a valuable methodology to
study the interaction of atomic particles with metal surfaces. This method, in which the effect …

This paper examines the reactive surface dynamics of energy-and angle-selected N2
dissociation on a clean Ru (0001) surface. Presented herein are the first STM images of …

The dissociative chemisorption of methane on metal surfaces has attracted much attention in
recent years as a prototype of gas-surface reactions in understanding the mode specific and …