The University of Southampton
University of Southampton Institutional Repository

Chapter 2. Computational crystal structure prediction: towards in silico solid form screening

Chapter 2. Computational crystal structure prediction: towards in silico solid form screening
Chapter 2. Computational crystal structure prediction: towards in silico solid form screening
This chapter contains sections titled:

*Introduction

*Methods used to Predict Crystal Structures

*Current Capabilities of Crystal Structure Prediction

*Exploration of Crystal Forms. A Case Study: Carbamazepine

*Summary

*Acknowledgements

*References
computational crystal structure prediction - in silico solid form screening, prediction of crystal structures, ‘lattice energy minimization’ approach to crystal structure prediction, current capabilities of crystal structure prediction, high-throughput screening of crystallization conditions, polymorphism and small molecular changes on packing, hydrogen bond chain-based polymorphs of carbamazepine, solvate and co-crystal formation, tool for understanding and predicting crystal structures of organic molecules
0470319909
43-66
Wiley
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Tiekink, Edward R.T.
Vittal, Jagadese
Zaworotko, Michael
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Tiekink, Edward R.T.
Vittal, Jagadese
Zaworotko, Michael

Day, Graeme M. (2010) Chapter 2. Computational crystal structure prediction: towards in silico solid form screening. In, Tiekink, Edward R.T., Vittal, Jagadese and Zaworotko, Michael (eds.) Organic Crystal Engineering: Frontiers in Crystal Engineering. Chichester, GB. Wiley, pp. 43-66. (doi:10.1002/9780470681794.ch2).

Record type: Book Section

Abstract

This chapter contains sections titled:

*Introduction

*Methods used to Predict Crystal Structures

*Current Capabilities of Crystal Structure Prediction

*Exploration of Crystal Forms. A Case Study: Carbamazepine

*Summary

*Acknowledgements

*References

This record has no associated files available for download.

More information

Published date: 11 January 2010
Keywords: computational crystal structure prediction - in silico solid form screening, prediction of crystal structures, ‘lattice energy minimization’ approach to crystal structure prediction, current capabilities of crystal structure prediction, high-throughput screening of crystallization conditions, polymorphism and small molecular changes on packing, hydrogen bond chain-based polymorphs of carbamazepine, solvate and co-crystal formation, tool for understanding and predicting crystal structures of organic molecules
Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Computational Systems Chemistry

Identifiers

Local EPrints ID: 343471
URI: http://eprints.soton.ac.uk/id/eprint/343471
ISBN: 0470319909
PURE UUID: a3e4713d-ebad-4d80-860d-6348b0827ffd
ORCID for Graeme M. Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 05 Oct 2012 15:27
Last modified: 15 Mar 2024 03:44

Export record

Altmetrics

Contributors

Author: Graeme M. Day ORCID iD
Editor: Edward R.T. Tiekink
Editor: Jagadese Vittal
Editor: Michael Zaworotko

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.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

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.

×