OTHER
Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights
Peng Cui, David P. McMahon, Peter R. Spackman, Ben M. Alston, Marc A. Little, Graeme M. Day, Andrew I. Cooper
- 发表年份
- 2019
- 引用次数
- 99
- 访问权限
- 开放获取
摘要
New crystal forms of two well-studied organic molecules are identified in a computationally targeted way, by combining structure prediction with a robotic crystallisation screen, including a ‘hidden’ porous polymorph of trimesic acid.
关键词
CrystallizationThroughputMoleculeCrystal structure predictionCrystal structureMaterials scienceCrystallographyChemical physicsChemistryComputer science
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