An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics
An empirically parameterized intermolecular force field is developed for crystal structure modelling and prediction. The model is optimized for use with an atomic multipole description of electrostatic interactions.
| Main Authors: | , , |
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| Format: | Online |
| Language: | English |
| Published: |
International Union of Crystallography
2016
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4971546/ |