Computational modelling of inorganic solids

Moore, Elaine Ann (2012). Computational modelling of inorganic solids. Annual Reports on the Progress of Chemistry, Section A: Inorganic Chemistry, 108(1) pp. 449–463.



This report covers papers published in 2011 dealing with the application of computational techniques to inorganic solids. It deals mainly with continuous solids that are ionic in nature; work on metals and MOFs is excluded. Special attention is given to solids used in solid oxide fuel cells, iron-based superconductors, zeolites and systems of interest to the life and earth sciences. Relevant advances in computational methods are also covered.

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