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Direct methods and simulated annealing: a hybrid approach for powder diffraction data (Articolo in rivista)

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Direct methods and simulated annealing: a hybrid approach for powder diffraction data (Articolo in rivista) (literal)

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Altomare A.; Caliandro R.; Cuocci C.; Giacovazzo C.; Moliterni A.G.G.; Rizzi R. and Platteau C. (2008)
Direct methods and simulated annealing: a hybrid approach for powder diffraction data
in Journal of applied crystallography
(literal)

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Altomare A.; Caliandro R.; Cuocci C.; Giacovazzo C.; Moliterni A.G.G.; Rizzi R. and Platteau C. (literal)

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Titolo

Direct methods and simulated annealing: a hybrid approach for powder diffraction data (literal)

Abstract

The solution of crystal structures from powder data using direct methods can be very difficult if the quality of the diffraction pattern is low and if no heavy atoms are present in the molecule. On the contrary, the use of direct-space methods does not require good quality diffraction data, but if a molecular model is available, the structure solution is limited principally by the number of degrees of freedom used to describe the model. The combination of the information contained in the electron density map (direct methods) with the Monte Carlo method, which uses simulated annealing as a global minimization algorithm (direct-space techniques), can be a useful tool for crystal structure solution, especially for organic structures. A modified and improved version of this approach (literal)

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