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Benchmark Data Set of Crystalline Organic Semiconductors

[Image: see text] This work reports a Benchmark Data set of Crystalline Organic Semiconductors to test calculations of the structural and electronic properties of these materials in the solid state. The data set contains 67 crystals consisting of mostly rigid molecules with a single dominant conform...

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Detalles Bibliográficos
Autores principales:	Zhugayevych, Andriy, Sun, Wenbo, van der Heide, Tammo, Lien-Medrano, Carlos R., Frauenheim, Thomas, Tretiak, Sergei
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10688188/ https://www.ncbi.nlm.nih.gov/pubmed/37969072 http://dx.doi.org/10.1021/acs.jctc.3c00861

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