Computational Discovery of New Zeolite-Like Materials

We present a database of computationally predicted zeolite-like materials. The materials were identified by a Monte Carlo search of Si atom positions as the number of unique atoms, density, space group, and unit cell of the crystalline material was systematically explored. Over 2.7M unique structure...

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Veröffentlicht in:	Journal of physical chemistry. C 2009-12, Vol.113 (51), p.21353-21360
Hauptverfasser:	Deem, Michael W, Pophale, Ramdas, Cheeseman, Phillip A, Earl, David J
Format:	Artikel
Sprache:	eng
Schlagworte:	C: Surfaces, Interfaces, Catalysis
Online-Zugang:	Volltext
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