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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Description/Abstract

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 (print)
Related URLs:
Subjects:
Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Computational Systems Chemistry
ePrint ID: 343472
Date :
Date Event
2012Published
Date Deposited: 05 Oct 2012 13:29
Last Modified: 17 Apr 2017 16:34
Further Information:Google Scholar
URI: http://eprints.soton.ac.uk/id/eprint/343472

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