The structure and spin-states of some Fe(III) mimics of nitrile hydratase, studied by DFT and ONIOM(DFT:PM3) calculations

Author: Morgado Claudio A.   Mcnamara Jonathan P.   Hillier Ian H.   Sundararajan Mahesh  

Publisher: Taylor & Francis Ltd

ISSN: 1362-3028

Source: Molecular Physics, Vol.103, Iss.6-8, 2005-03, pp. : 905-923

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Abstract