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...

Ausführliche Beschreibung

Bibliographische Detailangaben

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
Schlagworte:	Catalysis Chemical Sciences combinatorial chemistry heterogeneous catalysis high-throughput screening oxidation virtual screening
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!