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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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Detalhes bibliográficos
Publicado no:Chem Sci
Main Authors: Musil, Félix, De, Sandip, Yang, Jack, Campbell, Joshua E., Day, Graeme M., Ceriotti, Michele
Formato: Artigo
Idioma:Inglês
Publicado em: The Royal Society of Chemistry 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5887104/
https://ncbi.nlm.nih.gov/pubmed/29675175
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c7sc04665k
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