Ab initio calculations on iron-porphyrin model systems for intermediates in the oxidative cycle of cytochrome P450s

Marcel J. de Groot, Remco W. A. Havenith, H. Maarten Vinkers, Renate Zwaans, Nico P. E. Vermeulen, Joop H. van Lenthe. Ab initio calculations on iron-porphyrin model systems for intermediates in the oxidative cycle of cytochrome P450s. Journal of Computer-Aided Molecular Design, 12(2):183-193, 1998. [doi]

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