Crystal structure prediction
Crystal structure prediction
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
978-0-470-74640-0
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
2012
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
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
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Date deposited: 05 Oct 2012 13:29
Last modified: 15 Mar 2024 03:44
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Contributors
Editor:
Jonathan Steed
Editor:
Philip A. Gale
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