The University of Southampton
University of Southampton Institutional Repository

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


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

Full text not available from this repository.

More information

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


Local EPrints ID: 343472
ISBN: 978-0-470-74640-0
PURE UUID: 5893ae81-6977-4f68-8054-bb825d931e3c
ORCID for Graeme M. Day: ORCID iD

Catalogue record

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

Export record



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

University divisions

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton:

ePrints Soton supports OAI 2.0 with a base URL of

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.