Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure††Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc03961a
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DOI: 10.1039/c7sc03961a
Abstract: 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. read more here.
Keywords: metal chalcohalide; chalcohalide semiconductors; aided design; structure ... See more keywords