The prediction of inorganic crystal framework structures using excluded regions within a genetic algorithm approach

Scott M Woodley; C Richard A Catlow; Peter D Battle; Julian D Gale

doi:10.1039/b312526b

The prediction of inorganic crystal framework structures using excluded regions within a genetic algorithm approach

Chem Commun (Camb). 2004 Jan 7:(1):22-3. doi: 10.1039/b312526b. Epub 2003 Nov 20.

Authors

Scott M Woodley¹, C Richard A Catlow, Peter D Battle, Julian D Gale

Affiliation

¹ Davy-Faraday Research Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London, UKW1S 4BS. [email protected]

PMID: 14737313
DOI: 10.1039/b312526b

Abstract

We have developed a new technique, which is complementary to other procedures, that will have wide applicability for generating new feasible framework structures with defined microporous architectures from the knowledge of only the unit cell dimensions, constituent elements and by defining forbidden regions within the unit cell.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Algorithms*
Crystallography*
Models, Genetic*
Models, Molecular
Zeolites / chemistry

Substances

Zeolites