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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).

Record type: Book Section

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

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More information

Published date: 2012
Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Computational Systems Chemistry

Identifiers

Local EPrints ID: 343472
URI: http://eprints.soton.ac.uk/id/eprint/343472
ISBN: 978-0-470-74640-0
PURE UUID: 5893ae81-6977-4f68-8054-bb825d931e3c
ORCID for Graeme M. Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 05 Oct 2012 13:29
Last modified: 18 Jul 2017 05:22

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Contributors

Author: Graeme M. Day ORCID iD
Editor: Jonathan Steed
Editor: Philip A. Gale

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