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Prediction of 57 Fe Mössbauer Parameters by Density Functional Theory: A Benchmark Study

✍ Scribed by Bochevarov, Arteum D.; Friesner, Richard A.; Lippard, Stephen J.


Book ID
120454097
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
677 KB
Volume
6
Category
Article
ISSN
1549-9618

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In the present work we show the first application of density functional Ž . theory DFT with gradient-corrected exchange-correction functionals within the linear Ž . combination of Gaussian-type orbitals LCGTO formalism to the calculation of isomer shifts and quadrupole couplings for a large and vari