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Inorganic Structure Prediction: Too much and not Enough

Journal Solid State Phenomena (Volume 130)
Volume APPLIED CRYSTALLOGRAPHY XX
Edited by Danuta Stróż & Małgorzata Karolus
Pages 1-6
DOI 10.4028/www.scientific.net/SSP.130.1
Citation Armel Le Bail, 2007, Solid State Phenomena, 130, 1
Online since December, 2007
Authors Armel Le Bail
Keywords 3D Frameworks, Crystal Structure Prediction, Inorganic Compounds, Monte-Carlo
Abstract

Elementary to sophisticated approaches allow for crystal structure prediction from empirical and theoretical principles since a few decades. Some recent efforts in inorganic chemistry for the production and classification of structure-candidates are described. The discussion is focused on an incredibly huge list of hypothetical zeolites, more modest series of aluminum fluoride polymorphs, or titanosilicates (etc) build up from the exploration of a special topological class, the N-connected 3D frameworks.

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