Density functional theoretical study of oxo(porphyrinato)iron(IV) complexes, models of peroxidase compounds I and II

Engineering & Materials Science

• Porphyrins 100%
• Iron 51%
• Density functional theory 42%
• Positive ions 35%
• Atoms 29%
• Wave functions 19%
• Ligands 18%
• Stretching 15%
• Molecules 13%
• Nitrogen 13%
• Geometry 8%
• Experiments 5%

Physics & Astronomy

• porphyrins 71%
• iron 40%
• cations 23%
• configurations 15%
• atoms 14%
• ligands 14%
• wave functions 11%
• density functional theory 10%
• nitrogen 10%
• harmonics 9%
• rings 9%
• optimization 9%
• geometry 7%
• molecules 7%

Chemical Compounds

• Peroxidase 51%
• Porphyrin 47%
• Iron Atom 33%
• Electron Spin 23%
• Wave Function 16%
• Radical Cation 13%
• Heme 13%
• Displacement 11%
• Density Functional Theory 8%
• Nitrogen 8%
• Cation 8%
• Ligand 6%
• Molecule 4%