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Windows, Linux, OS X; SVL programming language Build, edit and visualise small molecules, macromolecules, protein-ligand complexes, crystal lattices, molecular and property surfaces. Platform for extensive collection of molecular modelling / drug discovery applications.
The K-alpha 1 emission is slightly higher in energy (and, thus, has a lower wavelength) than the K-alpha 2 emission. For all elements, the ratio of the intensities of K-alpha 1 and K-alpha 2 is very close to 2:1. [7] An example of K-alpha lines is Fe K-alpha emitted as iron atoms are spiraling into a black hole at the center of a galaxy. [8]
Reflection positions and intensities of known crystal phases, mostly from X-ray diffraction data, are stored, as d-I data pairs, in the Powder Diffraction File database. The list of d-I data pairs is highly characteristic of a crystal phase and, thus, suitable for the identification, also called ‘fingerprinting’, of crystal phases.
It is most often used to identify substances based on x-ray diffraction data, and is designed for use with a diffractometer. The PDF contains more than a million unique material data sets. The PDF contains more than a million unique material data sets.
The so-called metallic form of silicon, which resides below an upper layer of oxidized silicon, exhibits a set of doublet peaks at 100.30 eV (Si 2p 1/2) and 99.69 eV (Si 2p 3/2). The fact that the metallic silicon signal can be seen "through" the overlayer of oxidized Si indicates that the silicon oxide layer is relatively thin (2-3 nm).
The Cambridge Structural Database (CSD) is both a repository and a validated and curated resource for the three-dimensional structural data of molecules generally containing at least carbon and hydrogen, comprising a wide range of organic, metal-organic and organometallic molecules.
In crystallography, the R-factor (sometimes called residual factor or reliability factor or the R-value or R Work) is a measure of the disagreement between the crystallographic model and the experimental X-ray diffraction data - lower the R value lower is the disagreement or
Though discovered in 1927, low-energy electron diffraction did not become a popular tool for surface analysis until the early 1960s. The main reasons were that monitoring directions and intensities of diffracted beams was a difficult experimental process due to inadequate vacuum techniques and slow detection methods such as a Faraday cup.