2 papers
physics.chem-ph2026
Data-driven construction of machine-learning-based interatomic potentials for gas-surface scattering dynamics: the case of NO on graphite
Samuel Del Fré, Gilberto A. Alou Angulo, Maurice Monnerville +1
Accurate atomistic simulations of gas-surface scattering require potential energy surfaces that remain reliable over broad configurational and energetic ranges while retaining the…
physics.chem-ph2024
Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite
Gilberto A. Alou Angulo, Alejandro Rivero Santamaría, Céline Toubin +1
The oxidation of NO molecules on epoxy-functionalized highly oriented pyrolytic graphite, thermalized at 300 K, was studied by means of ab initio molecular dynamics (AIMD) calculat…