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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Public Library of Science
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7526905/ https://www.ncbi.nlm.nih.gov/pubmed/32997718 http://dx.doi.org/10.1371/journal.pone.0239933 |