title: Computer-generated high-valent iron--oxo and manganese--oxo species with polyoxometalate ligands: how do they compare with the iron--oxo active species of heme enzymes?
authors.affiliation: Department of Organic Chemistry and The Lise Meitner-Minerva Center for Computational Quantum Chemistry, Hebrew University, 91904 Jerusalem, Israel.
authors.forename: Samuël P
authors.initials: SP
authors.lastname: de Visser
authors.forename: Devesh
authors.initials: D
authors.lastname: Kumar
authors.forename: Ronny
authors.initials: R
authors.lastname: Neumann
authors.forename: Sason
authors.initials: S
authors.lastname: Shaik
mesh_terms: D000465:Algorithms; D001665:Binding Sites; D002384:Catalysis; D003577:Cytochrome P-450 Enzyme System / Q000737:chemistry / Q000378:metabolism; D004578:Electron Spin Resonance Spectroscopy; D005296:Ferrous Compounds / Q000737:chemistry; D006419:Heme Oxygenase (Decyclizing) / Q000737:chemistry / Q000378:metabolism*; D007501:Iron / Q000737:chemistry*; D007553:Isotope Labeling; D008024:Ligands; D008345:Manganese / Q000737:chemistry*; D008665:Metalloporphyrins / Q000737:chemistry; D015394:Molecular Structure; D010084:Oxidation-Reduction; D010087:Oxides / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry
chemical_list: D005296:Ferrous Compounds; D008024:Ligands; D008665:Metalloporphyrins; D010087:Oxides; D008345:Manganese; D003577:Cytochrome P-450 Enzyme System; D007501:Iron; D006419:Heme Oxygenase (Decyclizing); C034236:ferrous oxide; D010100:Oxygen