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DFT/TDDFT Exploration of the Potential Energy Surfaces of the Ground State and Excited States of Fe 2 (S 2 C 3 H 6 )(CO) 6 : A Simple Functional Model of the [FeFe] Hydrogenase Active Site
Bertini, Luca, Greco, Claudio, De Gioia, Luca, Fantucci, PiercarloVolume:
113
Language:
english
Journal:
The Journal of Physical Chemistry A
DOI:
10.1021/jp809347h
Date:
May, 2009
File:
PDF, 6.83 MB
english, 2009