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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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Vydáno v:Chem Sci
Hlavní autoři: Davies, Daniel W., Butler, Keith T., Skelton, Jonathan M., Xie, Congwei, Oganov, Artem R., Walsh, Aron
Médium: Artigo
Jazyk:Inglês
Vydáno: Royal Society of Chemistry 2017
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC5883896/
https://ncbi.nlm.nih.gov/pubmed/29675149
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c7sc03961a
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