CKineticsDB─An Extensible and FAIR Data Management Framework and Datahub for Multiscale Modeling in Heterogeneous Catalysis-Reference-Cited by-同舟云学术

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CKineticsDB─An Extensible and FAIR Data Management Framework and Datahub for Multiscale Modeling in Heterogeneous Catalysis

Published:2023-07-12 Issue:14 Volume:63 Page:4342-4354
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Lambor Siddhant M.¹,Kasiraju Sashank¹,Vlachos Dionisios G.¹²^ORCID

Affiliation:

1. RAPID Manufacturing Institute, Delaware Energy Institute, University of Delaware, Newark, Delaware 19716, United States

2. Department of Chemical and Biomolecular Engineering and Catalysis Center for Energy Innovation (CCEI), University of Delaware, Newark, Delaware 19716, United States

Funder

U.S. Department of Energy

State of Delaware

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00123

Reference65 articles.

1. Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database

2. Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction

3. Combining Computational Modeling with Reaction Kinetics Experiments for Elucidating the In Situ Nature of the Active Site in Catalysis

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