2 papers
physics.chem-ph2025
Liquid water under vibrational strong coupling: an extended cavity Born-Oppenheimer molecular dynamics study
Jessica Bowles, Damien Laage, Jaime De La Fuente Diez +3
A computational study of liquid water when the system is coupled with a (model) Fabry-Perot cavity is reported. At this end, the Cavity Born-Oppenheimer Molecular Dynamics approach…
physics.chem-ph2024
ArcaNN: automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
Rolf David, Miguel de la Puente, Axel Gomez +3
The emergence of artificial intelligence has profoundly impacted computational chemistry, particularly through machine-learned potentials (MLPs), which offer a balance of accuracy…