252 citations · 1k across the 23 of their papers we have counts for
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Steering and isotope effects in the dissociative adsorption of H_2/Pd(100)
Axel Gross, Matthias Scheffler
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of b…
Ab initio molecular dynamics study of the desorption of D_2 from Si(100)
Axel Gross, Michel Bockstedte, Matthias Scheffler
Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the various D and silicon…
Ab initio Molecular Dynamics Study of D_2 Desorption from Si(100)
Axel Gross, Michel Bockstedte, Matthias Scheffler
Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the hydrogen and silicon degre…
Scattering of hydrogen molecules from a reactive surface: Strong off-specular and rotationally inelastic diffraction
Axel Gross, Matthias Scheffler
Six-dimensional quantum dynamical calculations of the scattering of H_2 from a Pd(100) surface using a potential energy surface derived from density-functional theory calculations…
Influence of molecular vibrations on dissociative adsorption
Axel Gross, Matthias Scheffler
The influence of molecular vibrations on dissociative adsorption is studied by six-dimensional quantum dynamical calculations. For the system H_2 at Pd(100), which possesses non-ac…
Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H_2 at Pd(100): No Need for a Molecular Precursor Adsorption State
Axel Gross, Steffen Wilke, Matthias Scheffler
We report six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption of the system H_2/Pd(100) using an ab-initio potential energy surface…