期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 59, 期 46, 页码 20357-20360出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202006939
关键词
computational chemistry; crystal structure prediction; crystallization; polymorphism; surface rugosity
资金
- Novartis
- CCDC
- Royal Society
- EPSRC [1934333] Funding Source: UKRI
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据