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Estimation and prediction of ellipsoidal molecular shapes in organic crystals based on ellipsoid packing

Crystal structure prediction has been one of the fundamental and challenging problems in materials science. It is computationally exhaustive to identify molecular conformations and arrangements in organic molecular crystals due to complexity in intra- and inter-molecular interactions. From a geometr...

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Detalhes bibliográficos
Publicado no:PLoS One
Main Authors: Ito, Daiki, Shirasawa, Raku, Iino, Yoichiro, Tomiya, Shigetaka, Tanaka, Gouhei
Formato: Artigo
Idioma:Inglês
Publicado em: Public Library of Science 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7526905/
https://ncbi.nlm.nih.gov/pubmed/32997718
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pone.0239933
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