Sökning: "Per Siegbahn"
Visar resultat 1 - 5 av 10 avhandlingar innehållade orden Per Siegbahn.
1. Biomimetic Transition Metal Catalysts : Insights from Theoretical Modeling
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
2. Calculation of molecular wave-functions by large-scale non-empirical methods with applications to chemical problems
Sammanfattning : .... LÄS MER
3. Theoretical studies of mononuclear non-heme iron active sites
Sammanfattning : The quantum chemical investigations presented in this thesis use hybrid density functional theory to shed light on the catalytic mechanisms of mononuclear non-heme iron oxygenases, accommodating a ferrous ion in their active sites. More specifically, the dioxygen activation process and the subsequent oxidative reactions in the following enzymes were studied: tetrahydrobiopterin-dependent hydroxylases, naphthalene 1,2-dioxygenase and α-ketoglutarate-dependent enzymes. LÄS MER
4. Redox Reactions of NO and O2 in Iron Enzymes : A Density Functional Theory Study
Sammanfattning : In the present thesis the density functional B3LYP has been used to study reactions of NO and O2 in redox active enzymes.Reduction of nitric oxide (NO) to nitrous oxide (N2O) is an important part in the bacterial energy conservation (denitrification). LÄS MER
5. Reaction Mechanisms of Metalloenzymes and Synthetic Model Complexes Activating Dioxygen : A Computational study
Sammanfattning : Quantum chemistry has nowadays become a powerful and efficient tool that can be successfully used for studies of biosystems. It is therefore possibleto model the enzyme active-site and the reactions undergoing into it, as well as obtaining quite accurate energetic profiles. LÄS MER
