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SUPERFLIP– a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions
SUPERFLIP is a computer program that can solve crystal structures from diffraction data using the recently developed charge-flipping algorithm. It can solve periodic structures, incommensuratelyExpand
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Crystallographic Computing System JANA2006: General features
Abstract JANA2006 is a freely available program for structure determination of standard, modulated and magnetic samples based on X-ray or neutron single crystal/ powder diffraction or on electronExpand
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EDMA: a computer program for topological analysis of discrete electron densities
EDMA is a computer program for topological analysis of discrete electron densities according to Bader's theory of atoms in molecules. It locates critical points of the electron density and calculatesExpand
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Electron diffraction determination of 11.5 Å and HySo structures: Candidate water carriers to the Upper Mantle
Abstract The dehydration reactions of minerals in subduction zones strongly control geological processes, such as arc volcanism, earthquakes, serpentinization, or geochemical transport ofExpand
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The maximum-entropy method in superspace.
One of the applications of the maximum-entropy method (MEM) in crystallography is the reconstruction of the electron density from phased structure factors. Here the application of the MEM toExpand
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Hydrogen positions in single nanocrystals revealed by electron diffraction
Pin the tail on the hydrogens X-ray diffraction has been the method of choice for determining the positions of atoms within a crystal. However, the technique works better for atoms with higher atomicExpand
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Charge flipping combined with histogram matching to solve complex crystal structures from powder diffraction data
The charge-flipping structure-solution algorithm introduced by Oszlányi and Süto in 2004 has been adapted to accommodate powder diffraction data. In particular, a routine for repartitioning theExpand
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Structure refinement from precession electron diffraction data.
Electron diffraction is a unique tool for analysing the crystal structures of very small crystals. In particular, precession electron diffraction has been shown to be a useful method for ab initioExpand
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The incommensurately and commensurately modulated crystal structures of chromium(II) diphosphate.
Chromium(II) diphosphate, Cr(2)P(2)O(7), has an incommensurately modulated structure at ambient conditions with a = 7.05, b = 8.41, c = 4.63 A, beta = 108.71 degrees and q = (-0.361, 0, 0.471). ItExpand
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The generalized F constraint in the maximum-entropy method--a study on simulated data.
One of the classical problems in the application of the maximum-entropy method (MEM) to electron-density reconstructions is the uneven distribution of the normalized residuals of the structureExpand
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