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Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure

The standard paradigm in computational materials science is INPUT: Structure; OUTPUT: Properties, which has yielded many successes but is ill-suited for exploring large areas of chemical and configurational hyperspace. We report a high-throughput screening procedure that uses compositional descripto...

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Detalles Bibliográficos
Autores principales:	Davies, Daniel W., Butler, Keith T., Skelton, Jonathan M., Xie, Congwei, Oganov, Artem R., Walsh, Aron
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Royal Society of Chemistry 2017
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5883896/ https://www.ncbi.nlm.nih.gov/pubmed/29675149 http://dx.doi.org/10.1039/c7sc03961a

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