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Crystal Structure and Prediction

Thakur, Tejender S and Dubey, Ritesh and Desiraju, Gautam R (2014) Crystal Structure and Prediction. In: Annual Review of Physical Chemistry, 66 . pp. 21-42.

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Official URL: http://dx.doi.org/10.1146/annurev-physchem-040214-...


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.

Item Type: Journal Article
Publication: Annual Review of Physical Chemistry
Series.: Annual Review of Physical Chemistry
Keywords: atom-atom potentials; crystal engineering; landscape; crystallization; polymorphism; supramolecular synthon; protein folding
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 06 May 2015 05:30
Last Modified: 06 May 2015 05:30
URI: http://eprints.iisc.ac.in/id/eprint/51498

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