Crystal structure prediction

Day, Graeme M. (2012) Crystal structure prediction. In, Steed, Jonathan and Gale, Philip A. (eds.) Supramolecular Chemistry: From Molecules to Nanomaterials. Chichester, GB, Wiley. (doi:10.1002/9780470661345.smc109).


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This review will overview current computational approaches to predicting crystal structures of organic molecules from first principles. The global lattice energy minimization approach to crystal structure prediction is described, along with the use of knowledge-based methods, providing a perspective on current predictive capabilities, as well as the current areas of development in crystal structure prediction

Item Type: Book Section
Digital Object Identifier (DOI): doi:10.1002/9780470661345.smc109
ISBNs: 9780470746400
Related URLs:
Subjects: Q Science > QD Chemistry
Divisions : Faculty of Natural and Environmental Sciences > Chemistry > Computational Systems Chemistry
Faculty of Natural and Environmental Sciences > Chemistry > Organic Chemistry: Synthesis, Catalysis and Flow
ePrint ID: 343472
Accepted Date and Publication Date:
Date Deposited: 05 Oct 2012 13:29
Last Modified: 31 Mar 2016 14:35

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