Computational modelling of inorganic solids

Moore, Elaine Ann (2013). Computational modelling of inorganic solids. Annual Reports on the Progress of Chemistry, Section A: Inorganic Chemistry, 109 pp. 421–435.

DOI: https://doi.org/10.1039/c3ic90023a

Abstract

This report covers papers published in 2012 dealing with the application of computational techniques to inorganic solids. It deals mainly with continuous solids that are ionic in nature; work on metals is excluded. Special attention is given to solids used in solid oxide fuel cells and batteries, solids with useful or potentially useful ferroelectric, electronic, magnetic and optical properties, applications of computation to solid state NMR and calculations of thermodynamic properties and phase changes. These last are often of interest to the life and earth sciences. Relevant advances in computational methods are also covered.

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