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 Cryst...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2019
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| Subjects: | |
| Online Access: | http://eprints.sunway.edu.my/995/ http://eprints.sunway.edu.my/995/1/Tiekink%20Utilizing%20Hirshfeld%20Acta%20E75%202019%20308.pdf |