Multiple-fragment representations of molecular geometry in direct-space structure solution from powder X-ray diffraction data using genetic algorithms

Computational Materials Science

Volumn 45, Issue 1, 2009, Pages 118-121

  Zhou, Zhongfu ^a   Harris, Kenneth D M ^a  

^a CARDIFF UNIVERSITY   (United Kingdom)

Author keywords

Direct space strategy; Genetic algorithm; Powder X ray diffraction; Structure solution

Indexed keywords

ALGORITHMS; COMPUTATIONAL GEOMETRY; DIFFRACTION; GENETIC ALGORITHMS; MOLECULES; POWDERS; SPACE PLATFORMS; X RAY ANALYSIS; X RAY DIFFRACTION ANALYSIS;

ASYMMETRIC UNITS; COMPLEX MOLECULES; DIRECT-SPACE STRATEGY; GENETIC ALGORITHM; GLOBAL MINIMUM; HYPER SURFACES; MOLECULAR GEOMETRIES; MOLECULAR SOLIDS; POWDER X-RAY DIFFRACTION; SPACE STRUCTURES; STRUCTURE DETERMINATIONS; STRUCTURE SOLUTION; TORSION ANGLES; X-RAY DIFFRACTION DATUM;

X RAY DIFFRACTION;

EID: 59749086352     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2008.03.047     Document Type: Article

References (24)

1. Harris K.D.M., and Tremayne M. Chem. Mater. 8 (1996) 554
2. Harris K.D.M., Tremayne M., and Kariuki B.M. Angew. Chem. Int. Ed. 40 (2001) 1626
3. Chernyshev V.V. Russian Chem. Bull. 50 (2001) 2273
4. In: David W.I.F., Shankland K., McCusker L.B., and Baerlocher C. (Eds). Structure Determination from Powder Diffraction Data (2002), OUP/IUCr
5. Huq A., and Stephens P.W. J. Pharm. Sci. 92 (2003) 244
6. Harris K.D.M., and Cheung E.Y. Chem. Soc. Rev. 33 (2004) 526
7. Tremayne M. Phil. Trans. Roy. Soc. 362 (2004) 2691
8. Favre-Nicolin V., and Černý R. Z. Kristallogr. 219 (2004) 847
9. Shankland K., Markvardsen A.J., and David W.I.F. Z. Kristallogr. 219 (2004) 857
10. Brodski V., Peschar R., and Schenk H. J. Appl. Crystallogr. 38 (2005) 688
11. Černý R. Croat. Chem. Acta 79 (2006) 319
12. Karki S., Fabian L., Friscic T., and Jones W. Org. Lett. 9 (2007) 3133
13. Harris K.D.M., Tremayne M., Lightfoot P., and Bruce P.G. J. Am. Chem. Soc. 116 (1994) 3543
14. Kariuki B.M., Serrano-González H., Johnston R.L., and Harris K.D.M. Chem. Phys. Lett. 280 (1997) 189
15. Harris K.D.M., Johnston R.L., and Kariuki B.M. Acta Crystallogr. Sect. A 54 (1998) 632
16. Turner G.W., Tedesco E., Harris K.D.M., Johnston R.L., and Kariuki B.M. Chem. Phys. Lett. 321 (2000) 183
17. Harris K.D.M., Habershon S., Cheung E.Y., and Johnston R.L. Z. Kristallogr. 219 (2004) 838
18. Kariuki B.M., Psallidas K., Harris K.D.M., Johnston R.L., Lancaster R.W., Staniforth S.E., and Cooper S.M. Chem. Commun. (1999) 1677
19. Cheung E.Y., McCabe E.E., Harris K.D.M., Johnston R.L., Tedesco E., Raja K.M.P., and Balaram P. Angew. Chem. Int. Ed. 41 (2002) 494
20. Cheung E.Y., Kitchin S.J., Harris K.D.M., Imai Y., Tajima N., and Kuroda R. J. Am. Chem. Soc. 125 (2003) 14658
21. Guo F., and Harris K.D.M. J. Am. Chem. Soc. 127 (2005) 7314
22. Z. Zhou, S. Habershon, G.W. Turner, B.M. Kariuki, E.Y. Cheung, A.J. Hanson, E. Tedesco, R.L. Johnston, K.D.M. Harris, EAGER - A Computer Program for Direct-Space Structure Solution from Powder X-ray Diffraction Data, Cardiff University and University of Birmingham.
23. Zhou Z., Siegler V., Harris K.D.M., Cheung E.Y., Habershon S., and Johnston R.L. ChemPhysChem 8 (2007) 650
24. Kariuki B.M., Calcagno P., Harris K.D.M., Philp D., and Johnston R.L. Angew. Chem. Int. Ed. 38 (1999) 831