Category:
Theoretical and Computational Chemistry
,
Working Paper
, Title:
Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration
, Authors:
Sina Stocker, Hyunwook Jung, Gábor Csányi, C. Franklin Goldsmith, Karsten Reuter, Johannes T. Margraf
Version 1 posted 30 May 2023
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