Accuracy and reproducibility in crystal structure prediction: the curious case of ROY
Author:
Affiliation:
1. School of Pharmacy
2. University of Wisconsin – Madison
3. Madison
4. USA
5. Small Molecule Design & Development
6. Eli Lilly & Co.
7. Indianapolis
Abstract
Because of excessive electron delocalization, the polymorphs of ROY constitute a surprisingly challenging system for crystal structure prediction.
Publisher
Royal Society of Chemistry (RSC)
Subject
Condensed Matter Physics,General Materials Science,General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2019/CE/C8CE01902A
Reference64 articles.
1. Facts and fictions about polymorphism
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3. Crystal structure prediction is changing from basic science to applied technology
4. Current approaches to predicting molecular organic crystal structures
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