Site-Averaged Ab Initio Kinetics: Importance Learning for Multistep Reactions on Amorphous Supports

Shayesteh Zadeh, Armin; Khan, Salman A.; Vandervelden, Craig; Peters, Baron

doi:10.1021/acs.jctc.3c00160

Site-Averaged Ab Initio Kinetics: Importance Learning for Multistep Reactions on Amorphous Supports

Journal Article · 24 April 2023 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.3c00160· OSTI ID:2421345

^[1]; Khan, Salman A. ^[2]; Vandervelden, Craig ^[3]; ^[4]

Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States; OSTI
Delaware Energy Institute (DEI), University of Delaware, Newark, Delaware 19711, United States
Children’s Mercy Hospital, Kansas City, Missouri 64108, United States
Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States; Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States

Not provided.

Research Organization:: Univ. of Kansas, Lawrence, KS (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0019488

OSTI ID:: 2421345

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 10 Vol. 19; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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