Inorganic Structure Prediction: Too much and not Enough

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.

• Periodical: Solid State Phenomena (Volume 130)
• Pages: 1-6
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.130.1
• Online since: December 2007
• Authors: Armel Le Bail
• Keywords: 3D Frameworks, Crystal Structure Prediction, Inorganic Compounds, Monte-Carlo

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