The Development of Descriptors for Solids: Teaching "Catalytic Intuition" to a Computer

Virtual screening: Based on parameters which do not have to be measured, sets of attributes for solids are derived and used to predict whether a catalyst falls into one of five performance classes in propene oxidation, with a predictive power substantially exceeding the statistically expected values...

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Veröffentlicht in:Angewandte Chemie International Edition 2004-10, Vol.43 (40), p.5347-5349
Hauptverfasser: Klanner, Catharina, Farrusseng, David, Baumes, Laurent, Lengliz, Mourad, Mirodatos, Claude, Schüth, Ferdi
Format: Artikel
Sprache:eng
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Zusammenfassung:Virtual screening: Based on parameters which do not have to be measured, sets of attributes for solids are derived and used to predict whether a catalyst falls into one of five performance classes in propene oxidation, with a predictive power substantially exceeding the statistically expected values (see table (a confusion matrix): prediction rate indicates the correct assignment by the new method, ratio indicates the statistical expectation value).
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.200460731