The adsorption of atomic (H, C, N, O, S) and molecular (OH, CH x, NH x, CO, NO, CN, N2,
HNO, NOH, HCN, x= 1–3) species at 1/4 monolayer coverage on an extended Ag (111) …

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 …

We study surface temperature effects on the adsorption and relaxation of N atoms on Ag
(111). To this aim, we perform ab initio molecular dynamics simulations with electronic …

Using adiabatic and nonadiabatic quasiclassical molecular dynamics simulations within the
single adsorbate limit, we study the dependence on the incidence angle of the Eley–Rideal …

We analyzed the dynamics of N atom scattering from N-covered Ag (1 1 1), using the
generalized Langevin oscillator (GLO) method and a three-dimensional neural network …

Eley-Rideal (ER) reactions involving neutral atoms heavier than hydrogen reacting with
adsorbed atoms of similar mass were first observed in recent molecular beam experiments …

We analyzed the dynamics of N atom scattering from N-covered Ag (111), using the
generalized Langevin oscillator (GLO) method and a three-dimensional neural network …

The rationalization of elementary processes at surfaces is of prime importance for numerous
natural and technological areas. From a fundamental pointof view, the way the energy …

Heterogeneous elementary processes at the gas-solid interface are intensively studied [1]
due to their important role in many domains. Nowadays, 90% of the industrial chemical …