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Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing

The analysis of atom-to-atom and/or residue-to-residue contacts remains a favoured mode of analysing the molecular packing in crystals. In this contribution, additional tools are highlighted as methods for analysis in order to complement the ‘crystallographer’s tool’, PLATON [Spek (2009). Acta Crys...

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Detalles Bibliográficos
Autores principales:	Tan, Sang Loon, Jotani, Mukesh M., Tiekink, Edward R. T.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	International Union of Crystallography 2019
Materias:	Research Communications
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6399703/ https://www.ncbi.nlm.nih.gov/pubmed/30867939 http://dx.doi.org/10.1107/S2056989019001129

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