Repositorios 11

DFT calculations Química 12 Crystal structure 4 Amino acid residues 2 Amino acids 2 Aprotic solvents 2 Binding of small ligands 2 Catalyst activity 2 Ce-Pr mixed oxides 2 Chemical reactions 2 Cobalt polynuclear complexes 2 Counterpoise correction method 2 Cytochrome P450 2 DFT calculation 2 Density functional theory 2 Diamines 2 Electron transitions 2 Electronic structure 2 Ferromagnetic 2 Heme proteins 2 Hemoglobin 2 Histidine 2 Hydrogen bond 2 Magnetic properties 2 Mixed oxide 2 Oxygen 2 Oxygen storage capacity 2 Oxygen vacancies 2 Polarizable continuum model 2 Porphyrins 2