Search for dissertations about: "Theoretical study reaction"

Showing result 1 - 5 of 146 swedish dissertations containing the words Theoretical study reaction.

  2. 1. Biomimetic Iron Complexes involved in Oxygenation and Chlorination : A Theoretical Study

    Author : Holger Noack; Margareta R. A. Blomberg; Per E. M. Siegbahn; Martin Kaupp; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; biomimetic; iron; density functional theory; intradiol; chlorination; adpic acid; diamond core; reactivity; Bio-inorganic chemistry; Bio-oorganisk kemi; Theoretical chemistry; Teoretisk kemi; kemisk fysik; Chemical Physics;

    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

  4. 2. Theoretical Studies of Cytochrome P450

    Author : Patrik Rydberg; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; Proteins; enzymology; Proteiner; enzymologi; Theoretical chemistry; transition-state force field; peroxidase; theoretical chemistry; molecular dynamics; density functional theory; cytochrome P450; porphyrin; haem; heme; kvantkemi; Teoretisk kemi;

    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

  5. 3. The Beauty of the Bitter Devils : A Theoretical Study on Phosphate Molecules

    Author : Maria Rudbeck; Andreas Barth; Margareta Blomberg; Leif Eriksson; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Biophysics; biofysik; Phosphate;

    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

  6. 4. Theoretical Studies on CO2 Reduction Electrocatalysts

    Author : Xiaoyu Chen; Mårten S. G. Ahlquist; Sandra Luber; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Computational Chemistry; CO2 reduction; electrocatalysis; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    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

  7. 5. Understanding the Structure and Reaction of Single Molecules on Metal surfaces from First Principles

    Author : Qiang Fu; Yi Luo; Mats Persson; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi;

    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