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Showing result 1 - 5 of 146 swedish dissertations matching the above criteria.
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1. Biomimetic Iron Complexes involved in Oxygenation and Chlorination : A Theoretical Study
Abstract : Biomimetic chemistry is directed towards the simulation of enzymatic reactivity with synthetic analogues. In this thesis a quantum chemical method has been employed to study the mechanism of highly reactive iron-oxo complexes involved in oxygenation and chlorination of organic substrates. READ MORE
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2. Theoretical Studies of Cytochrome P450
Abstract : The cytochromes P450 are a large enzyme family that is found in all living organisms and takes part in both endogenous and exogenous metabolism. They are primarily mono-oxygenases and perform a wide range of reactions. READ MORE
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3. The Beauty of the Bitter Devils : A Theoretical Study on Phosphate Molecules
Abstract : Phosphate transfer reactions are catalyzed by a large number of enzymes comprising kinases, mutases and phosphatases. These enzymes play a fundamental role in controlling numerous life processes and it is therefore important to understand the origin of their potent catalytic power. An example is the Ca2+-ATPase. READ MORE
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4. Theoretical Studies on CO2 Reduction Electrocatalysts
Abstract : The atmospheric CO2 concentration has increased by more than 20% since 1980s and has now reached the highest level than at any point in the past 800 000 years. Electrochemical CO2 reductions are receiving particular in- terest as the apparatus are relatively easy to maintain and cheap to operate. READ MORE
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5. Understanding the Structure and Reaction of Single Molecules on Metal surfaces from First Principles
Abstract : The study of surface adsorption and reaction is not only interesting from a scientific point of view, but also important in many application fields such as energy, environment, catalysis, corrosion, electronic device, and sensor. Theoretical calculations are essential in these studies. READ MORE