Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration-Reference-Cited by-同舟云学术

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

Published:2023-09-25 Issue:19 Volume:19 Page:6796-6804
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Stocker Sina¹,Jung Hyunwook¹,Csányi Gábor²^ORCID,Goldsmith C. Franklin¹³^ORCID,Reuter Karsten¹^ORCID,Margraf Johannes T.¹^ORCID

Affiliation:

1. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany

2. Engineering Laboratory, University of Cambridge, Cambridge CB2 1PZ, United Kingdom

3. School of Engineering, Brown University, Providence, Rhode Island 02912, United States

Funder

Alexander von Humboldt-Stiftung

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00541

Reference48 articles.

1. The Activated Complex in Chemical Reactions

2. Current Status of Transition-State Theory

3. First-principles-based multiscale modelling of heterogeneous catalysis

4. Towards the computational design of solid catalysts

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