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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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| Publicado no: | PLoS One |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Public Library of Science
2020
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| 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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