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Zeitschrift für Kristallographie - Crystalline Materials

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Huppertz, Hubert / Petrícek, Václav / Pöttgen, Rainer / Schmahl, Wolfgang / Tiekink, E. R. T. / Zou, Xiaodong

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Developments in genetic algorithm techniques for structure solution from powder diffraction data

Kenneth D. M. Harris / Scott Habershon / Eugene Y. Cheung / Roy L. Johnston

Citation Information: Zeitschrift für Kristallographie/International journal for structural, physical, and chemical aspects of crystalline materials. Volume 219, Issue 12/2004, Pages 838–846, ISSN (Print) 0044-2968, DOI: 10.1524/zkri.219.12.838.55856, September 2009

Publication History

Published Online:
2009-09-25

Abstract

This paper presents an overview of developments that have taken place in recent years in the genetic algorithm technique for structure solution from powder diffraction data. After a brief resumé, of the essential features of the genetic algorithm technique for structure solution, the paper highlights recent developments in fundamental aspects of the technique, including the development of parallel computing concepts, the analysis of the evolutionary history in genetic algorithm structure solution calculations and the combination of energy information together with the powder diffraction data in structure solution. Several examples are also given to illustrate the application of the genetic algorithm technique to solve crystal structures of different types of organic molecular materials, including oligopeptides and multi-component co-crystals.

Citing Articles

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[1]
Yating Zhou, Fang Guo, Colan E. Hughes, Duncan L. Browne, Thomas R. Peskett, and Kenneth D. M. Harris
Crystal Growth & Design, 2015, Volume 15, Number 6, Page 2901
[2]
Kilingaru I. Shivakumar, Yuncheng Yan, Colan E. Hughes, David C. Apperley, Kenneth D. M. Harris, and Gangadhar J. Sanjayan
Crystal Growth & Design, 2015, Volume 15, Number 4, Page 1583
[3]
P. Andrew Williams, Colan E. Hughes, and Kenneth D. M. Harris
Angewandte Chemie, 2015, Volume 127, Number 13, Page 4045
[4]
Javier Martí-Rujas, Lorenzo Meazza, Gin Keat Lim, Giancarlo Terraneo, Tullio Pilati, Kenneth D. M. Harris, Pierangelo Metrangolo, and Giuseppe Resnati
Angewandte Chemie, 2013, Volume 125, Number 50, Page 13686
[5]
Kenneth Shankland, Mark J. Spillman, Elena A. Kabova, David S. Edgeley, and Norman Shankland
Acta Crystallographica Section C Crystal Structure Communications, 2013, Volume 69, Number 11, Page 1251
[6]
Monarin Uervirojnangkoorn, Rolf Hilgenfeld, Thomas C. Terwilliger, and Randy J. Read
Acta Crystallographica Section D Biological Crystallography, 2013, Volume 69, Number 10, Page 2039
[7]
Manal A. Khoj, Colan E. Hughes, Kenneth D. M. Harris, and Benson M. Kariuki
Crystal Growth & Design, 2013, Volume 13, Number 9, Page 4110
[8]
P. Andrew Williams, Colan. E. Hughes, Asma B. M. Buanz, Simon Gaisford, and Kenneth D. M. Harris
The Journal of Physical Chemistry C, 2013, Volume 117, Number 23, Page 12136
[9]
Oriol Vallcorba, Jordi Rius, Carlos Frontera, and Carles Miravitlles
Journal of Applied Crystallography, 2012, Volume 45, Number 6, Page 1270
[10]
Xiaohe Ma, Gin Keat Lim, Kenneth D. M. Harris, David C. Apperley, Peter N. Horton, Michael B. Hursthouse, and Stuart L. James
Crystal Growth & Design, 2012, Volume 12, Number 12, Page 5869
[11]
John M. Thomas
ChemPhysChem, 2012, Volume 13, Number 11, Page 2637
[12]
P. Andrew Williams, Colan E. Hughes, Gin Keat Lim, Benson M. Kariuki, and Kenneth D. M. Harris
Crystal Growth & Design, 2012, Volume 12, Number 6, Page 3104
[13]
Emilie Courvoisier, P. Andrew Williams, Gin Keat Lim, Colan E. Hughes, and Kenneth D. M. Harris
Chemical Communications, 2012, Volume 48, Number 22, Page 2761
[15]
[16]
Gin Keat Lim, Kotaro Fujii, Kenneth D. M. Harris, and David C. Apperley
Crystal Growth & Design, 2011, Volume 11, Number 12, Page 5192
[17]
Zhigang Pan, Eugene Y. Cheung, Kenneth D. M. Harris, Edwin C. Constable, and Catherine E. Housecroft
Crystal Growth & Design, 2005, Volume 5, Number 6, Page 2084
[18]
Milo M. Lin, Dmitry Shorokhov, and Ahmed H. Zewail
Journal of the American Chemical Society, 2011, Volume 133, Number 42, Page 17072
[19]
Eugene Y. Cheung, Sarah E. David, Kenneth D.M. Harris, Barbara R. Conway, and Peter Timmins
Journal of Solid State Chemistry, 2007, Volume 180, Number 3, Page 1068
[20]
Kotaro Fujii, Mark T. Young, and Kenneth D.M. Harris
Journal of Structural Biology, 2011, Volume 174, Number 3, Page 461
[21]
Rafel Prohens, Anna Portell, Cristina Puigjaner, Salvador Tomàs, Kotaro Fujii, Kenneth D. M. Harris, Xavier Alcobé, Mercè Font-Bardia, and Rafael Barbas
Crystal Growth & Design, 2011, Volume 11, Number 9, Page 3725
[22]
John Meurig Thomas and Robert Raja
Microporous and Mesoporous Materials, 2007, Volume 105, Number 1-2, Page 5
[23]
Eugene Y. Cheung, Kotaro Fujii, Fang Guo, Kenneth D. M. Harris, Sayoko Hasebe, and Reiko Kuroda
Crystal Growth & Design, 2011, Volume 11, Number 8, Page 3313
[25]
Fabian Gramm, Christian Baerlocher, Lynne B. McCusker, Stewart J. Warrender, Paul A. Wright, Bada Han, Suk Bong Hong, Zheng Liu, Tetsu Ohsuna, and Osamu Terasaki
Nature, 2006, Volume 444, Number 7115, Page 79
[26]
Radovan Černý and Vincent Favre-Nicolin
Zeitschrift für Kristallographie, 2007, Volume 222, Number 3-4
[27]
Kotaro Fujii, Ana Lazuen Garay, Janeen Hill, Elena Sbircea, Zhigang Pan, Mingcan Xu, David C. Apperley, Stuart L. James, and Kenneth D. M. Harris
Chemical Communications, 2010, Volume 46, Number 40, Page 7572
[28]
Anna Bergamaschi, Antonio Cervellino, Roberto Dinapoli, Fabia Gozzo, Beat Henrich, Ian Johnson, Philipp Kraft, Aldo Mozzanica, Bernd Schmitt, and Xintian Shi
Journal of Synchrotron Radiation, 2010, Volume 17, Number 5, Page 653
[29]
Kotaro Fujii, Yasunari Ashida, Hidehiro Uekusa, Fang Guo, and Kenneth D. M. Harris
Chemical Communications, 2010, Volume 46, Number 24, Page 4264
[30]
W. I. F. David and K. Shankland
Acta Crystallographica Section A Foundations of Crystallography, 2008, Volume 64, Number 1, Page 52
[31]
[32]
John Meurig Thomas, Juan Carlos Hernandez-Garrido, and Robert G. Bell
Topics in Catalysis, 2009, Volume 52, Number 12, Page 1630
[33]
Zhongfu Zhou and Kenneth D. M. Harris
Physical Chemistry Chemical Physics, 2008, Volume 10, Number 48, Page 7262
[34]
Dmitry Shorokhov and Ahmed H. Zewail
Physical Chemistry Chemical Physics, 2008, Volume 10, Number 20, Page 2879
[35]
Zhongfu Zhou, Veronique Siegler, Eugene Y. Cheung, Scott Habershon, Kenneth D. M. Harris, and Roy L. Johnston
ChemPhysChem, 2007, Volume 8, Number 5, Page 650
[36]
Fang Guo, Meritxell Casadesus, Eugene Y. Cheung, Michael P. Coogan, and Kenneth D. M. Harris
Chemical Communications, 2006, Number 17, Page 1854
[37]
[38]
Jan Skakle
The Chemical Record, 2005, Volume 5, Number 5, Page 252

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