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Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory †

✍ Scribed by DeBeer George, Serena; Petrenko, Taras; Neese, Frank

Book ID
126254276
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
841 KB
Volume
112
Category
Article
ISSN
1089-5639

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## Abstract Using time‐dependent density functional theory and the polarizable continuum model, we have simulated the absorption spectra of an extended series of azobenzene dyes. First, we have determined a theoretical level optimal for this important class of dyes, and it turned out that a C‐PCM‐C