Computational catalyst discovery: Active classification through myopic multiscale sampling
Computational catalyst discovery: Active classification through myopic multiscale sampling
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Ithaca: Cornell University Library, arXiv.org
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English
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Ithaca: Cornell University Library, arXiv.org
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The recent boom in computational chemistry has enabled several projects aimed at discovering useful materials or catalysts. We acknowledge and address two recurring issues in the field of computational catalyst discovery. First, calculating macro-scale catalyst properties is not straight-forward when using ensembles of atomic-scale calculations (e....
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Computational catalyst discovery: Active classification through myopic multiscale sampling
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TN_cdi_proquest_journals_2486135428
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_proquest_journals_2486135428
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E-ISSN
2331-8422
DOI
10.48550/arxiv.2102.01528
