Crystal-energy landscapes of active pharmaceutical ingredients using composite approaches
- 31 August 2019
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in CrystEngComm
- Vol. 21 (40), 5995-6009
- https://doi.org/10.1039/c9ce00895k
Abstract
Composite methods employing dispersion-corrected DFT consistently identify experimentally isolated polymorphs as the lowest-energy crystal structures of common APIs.Keywords
Funding Information
- Natural Sciences and Engineering Research Council of Canada
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