Machine learning in chemical reaction space

por Stocker, Sina, Csányi, Gábor, Reuter, Karsten, Margraf, Johannes T.
Publicado 2020

Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration

por Stocker, Sina, Jung, Hyunwook, Csányi, Gábor, Goldsmith, C. Franklin, Reuter, Karsten, Margraf, Johannes T.
Publicado 2023