High Throughput Profiling of Molecular Shapes in Crystals

Molecular shape is important in both crystallisation and supramolecular assembly, yet its role is not completely understood. We present a computationally efficient scheme to describe and classify the molecular shapes in crystals. The method involves rotation invariant description of Hirshfeld surfac...

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Detalles Bibliográficos
Autores principales: Spackman, Peter R., Thomas, Sajesh P., Jayatilaka, Dylan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4764928/
https://www.ncbi.nlm.nih.gov/pubmed/26908351
http://dx.doi.org/10.1038/srep22204

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4764928/
https://www.ncbi.nlm.nih.gov/pubmed/26908351
http://dx.doi.org/10.1038/srep22204

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