Search for dissertations about: "theoretical study"

Showing result 1 - 5 of 3654 swedish dissertations containing the words theoretical study.

  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 effect of core-valence correlation on transition metal clusters and surfaces : a theoretical study

    Author : Hans Åkeby; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : Ten studies, using the methods of quantum chemistry to study transition metal clusters and surfaces, are presented. The effect of including correlation between the core and valence-electrons are studied, both with an approximative operator and with the core-electrons explicitly correlated. READ MORE

  6. 4. Electronic Structure and Transport in Nanofabricated Low-Dimensional Semiconductor Systems : A theoretical study

    Author : Chuan-Kui Wang; Hongqi Xu; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : Systematic studies of the transport properties in one type of low-dimensional semiconductor nanostructures, in which the motion of carriers is governed by quantum mechanics, are presented in this thesis. In addition, the electronic states in lowdimensional systems fabricated from GaAs / Al?Ga1-?As heterostructures have been investigated by using both transport methods and the static calculations. READ MORE

  7. 5. Thermal Expansion and Local Environment Effects in Ferromagnetic Iron-Based Alloys : A Theoretical Study

    Author : François Liot; Igor Abrikosov; Peter Mohn; Linköpings universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP;

    Abstract : The Nobel Prize for Physics 1920 was awarded to C.-E. Guillaume for his discovery of properties of nickel steels. He had previously observed that certain iron-nickel alloys exhibit the Invar effect i. READ MORE