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Würfeln mit Mo‐V‐Te‐Nb‐Oxid, einem vielversprechenden Katalysator für die Alkanoxidation, dessen Strukturinformation aber durch die gebrochene Verteilung der V‐ und Mo‐Atome verschleiert wird: P. Sautet et al. präsentieren in der Zuschrift auf S. 13026 ff. einen effizienten DFT‐Ansatz zum schnellen Vergleich der Energien von bis zu 8008 Konfigurationen des komplexen Oxids. Die Berechnungen bestätigen...
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