61 citations · 225 across the 8 of their papers we have counts for
9 papers · 1 filter
Interplay between electronic and phononic energy dissipation channels in the adsorption of CO on Cu(110)
Carmen A. Tachino, Federio J. Gonzalez, Alberto S. Muzas +3
In this work, we investigate the relative importance of electronic and phononic energy dissipation during the molecular adsorption of CO on Cu(110). Initial sticking probabilities…
Dynamic Training Enhances Machine Learning Potentials for Long-Lasting Molecular Dynamics
Ivan Žugec, Tin Hadži Veljković, Maite Alducin +1
Molecular Dynamics (MD) simulations are vital for exploring complex systems in computational physics and chemistry. While machine learning methods dramatically reduce computational…
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…
Disentangling the Role of Electrons and Phonons in the Photoinduced CO Desorption and CO Oxidation on (O,CO)-Ru(0001)
Auguste Tetenoire, J. I. Juaristi, M. Alducin
The role played by electronic and phononic excitations in the femtosecond laser induced desorption and oxidation of CO coadsorbed with O on Ru(0001) is investigated using ab initio…
Insights into the Coadsorption and Reactivity of O and CO on Ru(0001) and Their Coverage Dependence
Auguste Tetenoire, J. Iñaki Juaristi, Maite Alducin
Using density functional theory and an exchange-correlationfunctional that includes the van der Waals interaction, we study the coadsorption of CO on Ru(0001) saturated with 0.5 ML…