Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 59, Issue 46, Pages 20357-20360Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202006939
Keywords
computational chemistry; crystal structure prediction; crystallization; polymorphism; surface rugosity
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Funding
- Novartis
- CCDC
- Royal Society
- EPSRC [1934333] Funding Source: UKRI
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We exploit the possible link between structural surface roughness and difficulty of crystallisation. Polymorphs with smooth surfaces may nucleate and crystallise more readily than polymorphs with rough surfaces. The concept is applied to crystal structure prediction landscapes and reveals a promising complementary way of ranking putative crystal structures.
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