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Crystal structure determination from powder diffraction data by the application of a genetic algorithm
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July 28, 2010
Abstract
A genetic algorithm (GA) based method for solving crystal structures directly from powder diffraction data has been developed. The method is based around fitting the diffraction data generated from trial structures against the measured diffraction data and has the ability to handle flexible molecules and multiple fragments. It is computationally highly efficient and takes full advantage of the implicit parallelism of the GA. The method is illustrated with the solutions of three crystal structures of varying complexity.
Published Online: 2010-7-28
Published in Print: 1997-8-1
© 2015 Oldenbourg Wissenschaftsverlag GmbH, Rosenheimer Str. 145, 81671 München
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Articles in the same Issue
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- Crystal structure determination from powder diffraction data by the application of a genetic algorithm
- The 3-regular nets with four and six vertices per unit cell
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- Lattice potentials as an instrument in crystal chemistry. II. Applications to the crystal bulk1
- Lattice potentials as an instrument in crystal chemistry. III. Applications to crystal surfaces1
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