Calculated details of a mechanism for conversion of N2 to NH3 at the FeMo cluster of nitrogenase

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Abstract
Density functional calculations mapping the geometry/energy hypersurface of the Fe7MoS9(S-cysteine)- (homocitrate)(histidine) cluster in nitrogenase and its binding of N2, H+, e- and N–H intermediates reveal mechanistic details for the formation of NH3.