Prediction of inorganic crystal framework structures. Part 2: Using a genetic algorithm and a direct approach to exclusion zones

Physical Chemistry Chemical Physics

Volumn 6, Issue 8, 2004, Pages 1823-1829

  Woodley, Scott M ^a  

^a DAVY FARADAY RESEARCH LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CHABAZITE; INORGANIC COMPOUND; SODALITE; UNCLASSIFIED DRUG;

ALGORITHM; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; PREDICTION; STRUCTURE ANALYSIS;

EID: 2342497752     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b315216m     Document Type: Article

References (7)

1. S. M. Woodley, P. D. Battle, J. D. Gale and C. R. A. Catlow, Phys. Chem. Chem. Phys., 1999, 1, 2535.
2. T. Ohsuna, O. Terasaki, Y. Nakagawa, S. I. Zones and K. Hiraga, J. Phys. Chem. B, 1997, 101, 9881.
3. Atlas of Zeolite Framework Types, ed. Ch. Baerlocher, W. M. Meier and D. H. Olson, Elsevier, Amsterdam, 5th edn., 2001.
4. S. M. Woodley, Struct. Bonding (Berlin), 2004, 110, 95 (Prediction of crystal structures using evolutionary algorithms and related techniques).
5. An Introduction to Genetic Algorithms for Scientists and Engineers, ed. D. A. Coley, World Scientific, Singapore, 1999.
6. J. D. Gale, J. Chem. Soc., Faraday Trans., 1997, 93, 629.
7. This conversion does not significantly affect the CPU time required by our GA, which is dominated by the evaluation process, computing the cost function of all candidate structures.