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1. 1. Biomimetic Transition Metal Catalysts : Insights from Theoretical Modeling

   Författare :Adam Johannes Johansson; Per E. M. Siegbahn; Margareta R. A. Blomberg; Per-Ola Norrby; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Catalysis; biomimetic; copper; non-heme iron; heme iron; O2 cleavage; H-atom transfer; radical chemistry; redox chemistry; thermo chemistry; entropy calculations; quantum chemistry; spin states; density functional theory DFT ; self-interaction error SIE .; Chemical physics; Kemisk fysik; kemisk fysik; Chemical Physics;

   Sammanfattning : The scientific interest in the chemistry of synthetic transition metal complexes is motivated by at least two arguments:1.These can be regarded as models of biological transition metal complexes, e.g. metalloenzymes, whose functions can be difficult to reveal in detail due to their complexity. LÄS MER