We use density functional calculations to model the FeFe-cofactor of the iron-only nitrogenase. We determine the ground state geometical and magnetic structure and show that our results are in agreement with experimental observations. We model the reactivity of the FeFeco towards hydrogen and
B. Hinnemann and J. K. Nørskov, Phys. Chem. Chem. Phys., 2004, 6, 843 DOI: 10.1039/B310850C
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