期刊
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 66
卷 66, 期 -, 页码 21-42出版社
ANNUAL REVIEWS
DOI: 10.1146/annurev-physchem-040214-121452
关键词
atom-atom potentials; crystal engineering; landscape; crystallization; polymorphism; supramolecular synthon; protein folding
The notion of structure is central to the subject of chemistry. This review traces the development of the idea of crystal structure since the time when a crystal structure could be determined from a three-dimensional diffraction pattern and assesses the feasibility of computationally predicting an unknown crystal structure of a given molecule. Crystal structure prediction is of considerable fundamental and applied importance, and its successful execution is by no means a solved problem. The ease of crystal structure determination today has resulted in the availability of large numbers of crystal structures of higher-energy polymorphs and pseudopolymorphs. These structural libraries lead to the concept of a crystal structure landscape. A crystal structure of a compound may accordingly be taken as a data point in such a landscape.
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