We review the state-of-the art in dynamics calculations on the reactive scattering of H2 from
metal surfaces, which is an important model system of an elementary reaction that is …

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 Born-Oppenheimer approximation of uncoupled electronic and nuclear motion is a
standard tool of the computational chemist. However, its validity for molecule–metal surface …

We present evidence for the diffraction of light keV atoms and molecules grazingly scattered
on LiF (001) and NaCl (001) surfaces. At such energies, the de Broglie wavelength is 2 …

We have studied the interaction of H2 on Cu (111) using quasi-classical and quantum
dynamics, and a chemically accurate six-dimensional potential energy surface (PES). The …

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 …

Surface phonons and surface temperature may have important effects on reactions of
molecules at surfaces, and at present much remains unknown about these effects. A …

A grazing incidence fast atom diffraction (GIFAD or FAD) setup, installed on a molecular
beam epitaxy chamber, has been used to characterize the β 2 (2× 4) reconstruction of a …

In this review we cover recent advances in the theory of the selective adsorption
phenomenon that appears in light atom/molecule scattering off solid surfaces. Due to the …

We have constructed first principle based six-dimensional (6D) potential energy surfaces
(PESs) describing the interaction of H2 with Cu (111) obtained by interpolation of a set of …