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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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Bibliografiske detaljer
Udgivet i:Chem Sci
Main Authors: Musil, Félix, De, Sandip, Yang, Jack, Campbell, Joshua E., Day, Graeme M., Ceriotti, Michele
Format: Artigo
Sprog:Inglês
Udgivet: The Royal Society of Chemistry 2017
Fag:
Online adgang: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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