Sökning: "Theoretical study"

Visar resultat 1 - 5 av 5177 avhandlingar innehållade orden Theoretical study.

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

    Författare :Holger Noack; Margareta R. A. Blomberg; Per E. M. Siegbahn; Martin Kaupp; Stockholms universitet; []
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

  3. 2. Theoretical Studies of Cytochrome P450

    Författare :Patrik Rydberg; Beräkningskemi; []
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

  4. 3. Bankers portföljvalsbeteende : en teoretisk studie

    Författare :Lars Ivarson; Umeå universitet; []
    Nyckelord :SAMHÄLLSVETENSKAP; SOCIAL SCIENCES; Portfolio theory; bank behaviour; credit multiplier process; free reserves adjustment; monetary policy;

    Sammanfattning : This study is a contribution to the development of the theory of bank portfolio selection behaviour. A central idea in the study is that this behaviour can be explained to a large extent by liquidity considerations which banks make in view of the partly uncontrollable and partly unforeseeable fluctuations which occur in their deposits and to a certain extent, also in their loans. LÄS MER

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

    Författare :Hans Åkeby; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : 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. LÄS MER

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

    Författare :Chuan-Kui Wang; Hongqi Xu; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : 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. LÄS MER