189 citations · 1.2k across the 33 of their papers we have counts for
29 papers
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…
Asymmetry and coverage dependence in two-pulse correlation measurements of CO photodesorption from Pd(111): Insights from theory
Raúl Bombín, Alberto S. Muzas, Alfredo Serrano Jiménez +2
Two-pulse correlation experiments performed using pulses of different intensities on Pd(111) with different CO coverages showed that the CO photodesorption probability depends on w…
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…
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…
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…