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MM XRD: Proprietary, free use academic [12] Molecular Operating Environment (MOE) HM MD MM NA QM SMI XRD: Proprietary: Windows, Linux, OS X; SVL programming language Build, edit and visualise small molecules, macromolecules, protein-ligand complexes, crystal lattices, molecular and property surfaces.
William Lawrence Bragg proposed a model where the incoming X-rays are scattered specularly (mirror-like) from each plane; from that assumption, X-rays scattered from adjacent planes will combine constructively (constructive interference) when the angle θ between the plane and the X-ray results in a path-length difference that is an integer ...
A powder X-ray diffractometer in motion. X-ray crystallography is the experimental science of determining the atomic and molecular structure of a crystal, in which the crystalline structure causes a beam of incident X-rays to diffract in specific directions.
3DXRD measurements are performed using various experimental geometries. The classical 3DXRD setup is similar to the conventional tomography setting used at synchrotrons: [6] the sample, mounted on a rotation stage, is illuminated using quasi-parallel monochromatic X-ray beam.
X-ray diffraction computed tomography is an experimental technique that combines X-ray diffraction with the computed tomography data acquisition approach. X-ray diffraction (XRD) computed tomography (CT) was first introduced in 1987 by Harding et al. [1] using a laboratory diffractometer and a monochromatic X-ray pencil beam.
ML.NET is a free-software machine-learning library for the C# programming language. [4] [5] NAG Library is an extensive software library of highly optimized numerical-analysis routines for various programming environments. O-Matrix is a proprietary licensed matrix programming language for mathematics, engineering, science, and financial analysis.
X-ray reflectivity (sometimes known as X-ray specular reflectivity, X-ray reflectometry, or XRR) is a surface-sensitive analytical technique used in chemistry, physics, and materials science to characterize surfaces, thin films and multilayers.
It is an open-source cross-platform integrated development environment (IDE) for scientific programming in the Python language.Spyder integrates with a number of prominent packages in the scientific Python stack, including NumPy, SciPy, Matplotlib, pandas, IPython, SymPy and Cython, as well as other open-source software.