Calibration of DFT Functionals for the Prediction of Fe Mössbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential. [electronic resource]
Publication details: Journal of chemical theory and computation Oct 2011Description: 3232-3247 p. digitalISSN:- 1549-9626
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Publication Type: Journal Article
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