MFTheory Core Excitation Spectrum Database

If you cannot find what you are looking for, try these:
Mcmasters Gas phase Core Excitation experimental database.
Molecular Foundry collected experimental database.

--WebXS predicted Spectra

MFTheory Structure Database

This page is meant to help you find structures from prestablished structure databases.

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To facilitate the simulation of near-edge x-ray absorption fine structure (NEXAFS) spectra using established methods based on constrained density functional theory (DFT), we have developed a web-based interface which enables the user to launch such simulations on high-performance computing resources at the National Energy Research Scientific Computing Center (NERSC). Using the NERSC web toolkit (NEWT), we have written a web-interface to run highly parallelized DFT calculations based on this Web2.0 API. The interface enables the user to upload/build their molecule/crystal of choice, visualize it, generate its NEXAFS spectrum and interpret spectral features based on visualization of electronic excited states.

This tool uses modern HTML 5 techniques, and is not buit with backwards compatibility for IE. Please use a different browser, such as the latest Firefox or Google Chrome for full functionionality. Other browsers are not tested.

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