Price, SL;
(2014)
Predicting crystal structures of organic compounds.
CHEMICAL SOCIETY REVIEWS
, 43
(7)
2098 - 2111.
10.1039/c3cs60279f.
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Abstract
Currently, organic crystal structure prediction (CSP) methods are based on searching for the most thermodynamically stable crystal structure, making various approximations in evaluating the crystal energy. The most stable (global minimum) structure provides a prediction of an experimental crystal structure. However, depending on the specific molecule, there may be other structures which are very close in energy. In this case, the other structures on the crystal energy landscape may be polymorphs, components of static or dynamic disorder in observed structures, or there may be no route to nucleating and growing these structures. A major reason for performing CSP studies is as a complement to solid form screening to see which alternative packings to the known polymorphs are thermodynamically feasible.
| Type: | Article |
|---|---|
| Title: | Predicting crystal structures of organic compounds |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/c3cs60279f |
| Publisher version: | http://dx.doi.org/10.1039/c3cs60279f |
| Additional information: | © The Royal Society of Chemistry 2014. This Open Access Article is licensed under a Creative Commons Attribution-Non Commercial 3.0 Unported Licence. PubMed ID: 24263977 |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1427761 |
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