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Persistent URL http://purl.org/net/epubs/work/23868
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Record Id 23868
Title Ab initio crystal structure determination using an image reconstruction technique
Abstract A new algorithm, MEDIC (Maximum Entropy Direct Inversion of Crystallographic Data), is presented that provides a direct method of inverting the observed integrated intensities in a diffraction experiment to yield the scattering density within a unit cell. The method, based upon the METRIC algorithm ll], uses an image reconstruction technique employing the maximum entropy principle. It has been successfully tested on model systems with both centrosymmetric and non-centrosymmetric structures and on experimental neutron powder diffraction data from two small inorganic structures, cu3(P04)2 and FeAso4 .
Organisation ISIS , SERC
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Language English (EN)
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Report RAL Technical Reports RAL-87-059. 1987. RAL-87-059.pdf 1987