47 citations · 147 across the 8 of their papers we have counts for
9 papers
Quantum Dynamical and isotopic effects for Hydrogen isotopes scattering at W(110) surface
Raúl Bombín, Oihana Galparsoro, Daniel Peláez +3
We investigate the scattering of hydrogen isotopes at the W(110) surface using both classical and quantum dynamics approaches to elucidate the role of quantum effects in this syste…
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…
An Experimental and Theoretical Investigation of the Gas-Phase C(3P) + N2O Reaction. Low Temperature Rate Constants and Astrochemical Implications
Kevin M. Hickson, Jean-Christophe Loison, Pascal Larregaray +2
The reaction between atomic carbon in its ground electronic state, C(3P), and nitrous oxide, N2O, has been studied below room temperature due to its potential importance for astroc…
The random force in molecular dynamics with electronic friction
Nils Hertl, Raidel Martin-Barrios, Oihana Galparsoro +5
The Langevin equation includes a random force to maintain equilibrium and prevent friction from bringing motion to a standstill; but for ballistic motion, the random force is often…
Experimental and Theoretical Studies of the N(2D) + H2 and D2 Reactions
Dianailys Nuñez-Reyes, Cédric Bray, Kevin M. Hickson +3
This study reports the results of an experimental and theoretical investigation of the N(2D) + H2 and N(2D) + D2 reactions at room temperature and below. On the experimental side,…
High-harmonic transient grating spectroscopy of NO2 electronic relaxation
H. Ruf, C. Handschin, A. Ferré +18
We study theoretically and experimentally the electronic relaxation of NO2 molecules excited by absorption of one ~400 nm pump photon. Semi-classical simulations based on trajector…
Semiclassical statistico-dynamical description of polyatomic photo-dissociations: State-resolved distributions
Maykel Leonardo Gonzalez-Martinez, Laurent Bonnet, Pascal Larregaray +1
An alternative methodology to investigate indirect polyatomic processes with quasi-classical trajectories is proposed, which effectively avoids any binning or weighting procedure w…
From angle-action to Cartesian coordinates: A key transformation for molecular dynamics
M. L. González-Martínez, L. Bonnet, P. Larrégaray +2
The transformation from angle-action variables to Cartesian coordinates is a crucial step of the (semi) classical description of bimolecular collisions and photo-fragmentations. Th…