Ultrafast dynamics of electrons and phonons: from the two-temperature model to the time-dependent Boltzmann equation
The advent of pump-probe spectroscopy techniques paved the way to the exploration of
ultrafast dynamics of electrons and phonons in crystalline solids. Following photo-absorption …
ultrafast dynamics of electrons and phonons in crystalline solids. Following photo-absorption …
[HTML][HTML] Non-adiabatic effects in elementary reaction processes at metal surfaces
Great success has been achieved in the modeling of gas-surface elementary processes by
the use of the Born-Oppenheimer approximation. However, in metal surfaces low energy …
the use of the Born-Oppenheimer approximation. However, in metal surfaces low energy …
Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation
Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-
lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair …
lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair …
Symmetry-adapted high dimensional neural network representation of electronic friction tensor of adsorbates on metals
Nonadiabatic effects in chemical reaction at metal surfaces, due to excitation of electron–
hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the …
hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the …
Disentangling the role of electrons and phonons in the photoinduced CO desorption and CO oxidation on (O, CO)-Ru (0001)
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 …
desorption and oxidation of CO coadsorbed with O on Ru (0001) is investigated using ab …
Surface electron density models for accurate ab initio molecular dynamics with electronic friction
Ab initio molecular dynamics with electronic friction (AIMDEF) is a valuable methodology to
study the interaction of atomic particles with metal surfaces. This method, in which the effect …
study the interaction of atomic particles with metal surfaces. This method, in which the effect …
Photoinduced CO desorption dominates over oxidation on different O+ CO covered Ru (0001) surfaces
The photoinduced desorption and oxidation of CO on Ru (0001) is simulated using ab initio
molecular dynamics with electronic friction that accounts for the nonequilibrated excited …
molecular dynamics with electronic friction that accounts for the nonequilibrated excited …
Multicoverage Study of Femtosecond Laser-Induced Desorption of CO from Pd (111)
A S. Muzas, A Serrano Jiménez, Y Zhang… - The Journal of …, 2024 - ACS Publications
We study the strong coverage dependence of the femtosecond laser-induced desorption of
CO from Pd (111) using molecular dynamics simulations that consistently include the effect …
CO from Pd (111) using molecular dynamics simulations that consistently include the effect …
Femtosecond laser-induced desorption of hydrogen molecules from Ru (0001): A systematic study based on machine-learned potentials
Femtosecond laser-induced dynamics of molecules on metal surfaces can be seamlessly
simulated with all nuclear degrees of freedom using ab initio molecular dynamics with …
simulated with all nuclear degrees of freedom using ab initio molecular dynamics with …
Hot-electron effects during reactive scattering of H 2 from Ag (111): the interplay between mode-specific electronic friction and the potential energy landscape
The breakdown of the Born–Oppenheimer approximation gives rise to nonadiabatic effects
in gas-surface reactions at metal surfaces. However, for a given reaction, it remains unclear …
in gas-surface reactions at metal surfaces. However, for a given reaction, it remains unclear …