61 citations · 555 across the 26 of their papers we have counts for
4 papers · 1 filter
Scattering of CO from Vacant-MoSe with O Adsorbates: Is CO Formed?
Raúl Bombín, Ricardo Díez Muiño, J. Iñaki Juaristi +1
Using ab initio molecular dynamics (AIMD) simulations, based on density functional theory that also accounts for van der Waals interactions, we study the oxidation of gas phase CO…
Strong-field effects in the photo-induced dissociation of the hydrogen molecule on a silver nanoshell
Natalia E. Koval, J. Iñaki Juaristi, Maite Alducin
Plasmonic catalysis is a rapidly growing field of research, both from experimental and computational perspectives. Experimental observations demonstrate an enhanced dissociation ra…
Hydrogen abstraction from metal surfaces: When electron-hole pair excitations strongly affect hot-atom recombination
Oihana Galparsoro, Rémi Pétuya, Fabio Busnengo +4
Using molecular dynamics simulations, we predict that the inclusion of nonadiabatic electronic excitations influences the dynamics of preadsorbed hydrogen abstraction from the W(11…
Energy Dissipation to Tungsten Surfaces upon Eley-Rideal Recombination of N2 and H2
O. Galparsoro, R. Pétuya, J. I. Juaristi +3
Quasiclassical molecular dynamics simulations are performed to investigate energy dissipation to the (100) and (110) tungsten surfaces upon Eley-Rideal (ER) recombination of H2 and…