castep.org
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CASTEP Main Home Page Nothing amuses more harmlessly than computation and nothing is oftener applicable to real business or speculative enquiries. A thousand stories which the ignorant tell, and believe, die away at once, when the computist takes them in his grip. Samuel Johnson CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra. 2014 Workshop in Oxford The CASTEP developers will hold a hands-on workshop 18th-22nd August in Oxford. There will be a particular focus on Nuclear Magnetic Resonance (NMR) and vibrational (IR, Raman, INS) spectroscopies as well as Ab-initio Random Structure Searching (AIRSS). Workshop2014 Research Highlight Applications of NMR Crystallography to Problems in Biomineralization X-ray crystallography, first-principles density functional theory calculations, and solid-state nuclear magnetic resonance spectroscopy have been used to refined the crystal structure of octacalcium phosphate (OCP), a precursor phase in bone mineral formation. ref. more highlights View Edit Print Find It CASTEP About Capabilities Getting CASTEP Research Highlights For users Documentation Online Tutorials Frequently Asked Questions Workshops Mailing List Links Login Page last modified on March 31, 2014, at 11:43 AM Drop Shadow theme adapted by David Gilbert, powered by PmWiki
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