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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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Bibliografski detalji
Izdano u:PLoS One
Glavni autori: Ito, Daiki, Shirasawa, Raku, Iino, Yoichiro, Tomiya, Shigetaka, Tanaka, Gouhei
Format: Artigo
Jezik:Inglês
Izdano: Public Library of Science 2020
Teme:
Online pristup: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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