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  1. 1
    The active E4 structure of nitrogenase studied with different DFT functionals

    Article en ligne

  2. 2
    Modeling hydrogen evolution from the Fe4S4 and Fe8S9X (X = N, C) clusters. Can a Fe--S high-spin cluster serve as a surrogate for the FeMo cofactor?
    Article

  3. 3
    Modeling the nitrogenase FeMo cofactor with high-spin Fe8S9X+ (X=N, C) clusters. Is the first step for N2 reduction to NH3 a concerted dihydrogen transfer?
    Article

  4. 4
    Theoretical, spectroscopic, and mechanistic studies on transition-metal dinitrogen complexes implications to reactivity and relevance to the nitrogenase problem
    Article

  5. 5
    Mo K- and L-edge X-ray absorption spectroscopic study of the ADP.AlF4--stabilized nitrogenase complex comparison with MoFe protein in solution and single crystal
    Article

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