7 citations · 7 across the 3 of their papers we have counts for
3 papers
q-bio.QM2026
Reactive molecular dynamics simulations of atenolol first steps degradation by 9CL6 ammonia monooxygenase
Pascal Brault, Matthieu Wolf, Yana Gouzi +2
The persistence of beta-blockers like atenolol in aquatic environments necessitates efficient remediation strategies, such as enzymatic biodegradation. This study employs reactive…
physics.chem-ph2025
Reactive molecular dynamics approach to PFAS plasma oxidation in water
Axel Richard, Pascal Brault, Nicolas Froloff +3
This work establishes a protocol to study via Molecular Dynamics simulation the degradation of Per-and Polyfluoroalkyl Substances (PFAS) in water by hydroxyl radical. To achieve th…
cond-mat.mtrl-sci2006★ 7 cited
Molecular dynamics simulations of palladium cluster growth on flat and rough graphite surfaces
Pascal Brault, Guy Moebs
Parallel Molecular Dynamics simulations are conducted for describing growth on surfaces with different kind of roughness: a perfect ordered crystalline flat graphite surface, a dis…