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20232026
most citedComputing Surface Reaction Rates by Adaptive Multilevel Splitting Combined with Machine Learning and Ab Initio Molecular Dynamics

1 citations · 1 across the 4 of their papers we have counts for

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physics.chem-ph2025

Unbiased molecular dynamics for the direct determination of catalytic reaction times : paving the way beyond transition state theory

Thomas Pigeon, Manuel Corral Valero, Pascal Raybaud

This study address the computational determination of catalytic reaction rates by moving beyond traditional Transition State Theory (TST), addressing its limitations in complex sys…