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Features. Coot can be used to read files containing 3D atomic coordinate models of macromolecular structures in a number of formats, including pdb, mmcif, and Shelx files. The model may then be rotated in 3D and viewed from any viewpoint. The atomic model is represented by default using a stick-model, with vectors representing chemical bonds.
X-ray diffraction. X-ray diffraction is a generic term for phenomena associated with changes in the direction of X-ray beams due to interactions with the electrons around atoms. It occurs due to elastic scattering, when there is no change in the energy of the waves. The resulting map of the directions of the X-rays far from the sample is called ...
X-ray diffraction computed tomography, often abbreviated as XRD-CT, typically refers to the technique invented by Harding et al. [1] which assumes that the acquired data are powder diffraction data. For this reason, it has also been mentioned as powder diffraction computed tomography [7] and diffraction scattering computed tomography (DSCT), [8 ...
Olex2 is a relatively mature open source software [8][9] with a BSD licence which provides tools for crystallographic structure solution, refinement, and final report preparation. It is still in the stage of active development. Olex2 provides numerous tools for structure analysis and publication, including Fourier maps, void calculation and ...
Three-dimensional X-ray diffraction. Three-dimensional X-ray diffraction (3DXRD) is a microscopy technique using hard X-rays (with energy in the 30-100 keV range) to investigate the internal structure of polycrystalline materials in three dimensions. [1][2] For a given sample, 3DXRD returns the shape, juxtaposition, and orientation of the ...
From 1965, the group began to collect published bibliographic, chemical and crystal structure data for all small molecules studied by X-ray or neutron diffraction. With the rapid developments in computing taking place at this time, this collection was encoded in electronic form and became known as the Cambridge Structural Database (CSD).
In X-ray crystallography, wide-angle X-ray scattering (WAXS) or wide-angle X-ray diffraction (WAXD) is the analysis of Bragg peaks scattered to wide angles, which (by Bragg's law) are caused by sub-nanometer-sized structures. [1] It is an X-ray-diffraction [2] method and commonly used to determine a range of information about crystalline materials.
Rietveld refinement is a technique described by Hugo Rietveld for use in the characterisation of crystalline materials. The neutron and X-ray diffraction of powder samples results in a pattern characterised by reflections (peaks in intensity) at certain positions. The height, width and position of these reflections can be used to determine many ...
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