22 citations · 23 across the 2 of their papers we have counts for
2 papers
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.…
cond-mat.mtrl-sci2018★ 22 cited
Prediction of optimal catalysts for a given chemical reaction
Herve Toulhoat, Pascal Raybaud
We reveal a correlation between the M-X bond energy descriptor EMX for the optimal catalyst in a family of stoichiometry MiXj, and an intensive quantity defined as the standard ent…