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.
Full text not available from this repository. (Request a copy)Abstract
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 |
| Publisher: | ANNUAL REVIEWS |
| 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 |
Actions (login required)
 |
View Item |
