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Calibration of DFT Functionals for the Prediction of 57 Fe Mössbauer Spectral Parameters in Iron–Nitrosyl and Iron–Sulfur Complexes: Accurate Geometries Prove Essential
Sandala, Gregory M., Hopmann, Kathrin H., Ghosh, Abhik, Noodleman, LouisVolume:
7
Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/ct200187d
Date:
October, 2011
File:
PDF, 1.69 MB
english, 2011