3 papers
physics.chem-ph2026
Quantum Dynamical and isotopic effects for Hydrogen isotopes scattering at W(110) surface
Raúl BombÃn, 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…
physics.chem-ph2025
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…
physics.chem-ph2024
Full Quantum dynamics study for H atom scattering from graphene
Lei Shi, Markus Schröder, Hans-Dieter Meyer +6
This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during the atom surface c…