357 citations · 1.7k across the 74 of their papers we have counts for
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physics.chem-ph2023★ 1 cited
Computing Surface Reaction Rates by Adaptive Multilevel Splitting Combined with Machine Learning and Ab Initio Molecular Dynamics
Thomas Pigeon, Gabriel Stoltz, Manuel Corral-Valero +4
Computing accurate rate constants for catalytic events occurring at the surface of a given material represents a challenging task with multiple potential applications in chemistry.…
physics.chem-ph2018★ 7 cited
gen.parRep: a first implementation of the Generalized Parallel Replica dynamics for the long time simulation of metastable biochemical systems
Florent Hédin, Tony Lelièvre
Metastability is one of the major encountered obstacle when performing long molecular dynamics simulations, and many methods were developed to address this challenge. The "Parallel…
physics.chem-ph2017★ 1 cited
Analysis of the Adaptive Multilevel Splitting method on the isomerization of alanine dipeptide
Laura J. S. Lopes, Tony Lelièvre
We apply the Adaptive Multilevel Splitting method to the Ceq -> Cax transition of alanine dipeptide in vacuum. Some properties of the algorithm are numerically illustrated, such as…