Oxygen binding to iron-porphyrin: A density functional study using both LSD and LSD + GC schemes

International Journal of Quantum Chemistry

Volumn 70, Issue 2, 1998, Pages 387-394

  Rovira, Carme ^a,b   Parrinello, Michele ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b SORBONNE UNIVERSITÉ   (France)

Author keywords

Car Parrinello molecular dynamics; Density functional calculations; Heme models; Iron porphyrin; Oxyheme

Indexed keywords

EID: 0001512013     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1998)70:2<387::AID-QUA16>3.0.CO;2-9     Document Type: Article

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