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
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
11 January 2010
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
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, .
(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
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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
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Date deposited: 05 Oct 2012 15:27
Last modified: 15 Mar 2024 03:44
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Contributors
Editor:
Edward R.T. Tiekink
Editor:
Jagadese Vittal
Editor:
Michael Zaworotko
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