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Machine learning for the structure–energy–property landscapes of molecular crystals

Molecular crystals play an important role in several fields of science and technology. They frequently crystallize in different polymorphs with substantially different physical properties. To help guide the synthesis of candidate materials, atomic-scale modelling can be used to enumerate the stable...

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Detalles Bibliográficos
Autores principales:	Musil, Félix, De, Sandip, Yang, Jack, Campbell, Joshua E., Day, Graeme M., Ceriotti, Michele
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/PMC5887104/ https://www.ncbi.nlm.nih.gov/pubmed/29675175 http://dx.doi.org/10.1039/c7sc04665k

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