Sökning: "reaction mechanisms"

Visar resultat 1 - 5 av 610 avhandlingar innehållade orden reaction mechanisms.

  1. 1. Reaction mechanisms in metal-containing systems with emphasis on metalloenzymes : quantum chemical studies

    Författare :Maria Wirstam; Ulf Ryde; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; fysik;

    Sammanfattning : .... LÄS MER

  3. 2. Heme-copper oxidases and nitric oxide : Reaction mechanisms and supercomplex formation

    Författare :Ingrid Albertsson; Pia Ädelroth; Alessandro Giuffrè; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Heme-copper oxidase; nitrite reductase; nitric oxide reductase; nitric oxide; supercomplex; Paracoccus denitrificans; denitrification pathway; proton transfer pathway; C-type oxidase; Helicobacter pylori; Biochemistry; biokemi;

    Sammanfattning : In the denitrification process where nitrate is stepwise reduced to nitrogen gas, the toxic molecule nitric oxide (NO) is formed as an intermediate. Nitric oxide is produced by the enzyme cd1 Nitrite reductase (cd1NiR) by reduction of nitrite and is later reduced to nitrous oxide by nitric oxide reductase (cNOR). LÄS MER

  4. 3. Quantum Chemical Studies of Enzymatic Reaction Mechanisms

    Författare :Bianca Manta; Fahmi Himo; Lubomir Rulisek; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; density functional theory; B3LYP; enzyme; cluster approach; mechanism; zinc; manganese; cytosine deaminase; ω-transaminase; dinitrogenase reductase-activating glycohydrolase; dual substrate recognition; organisk kemi; Organic Chemistry;

    Sammanfattning : Computer modeling of enzymes is a valuable complement to experiments. Quantum chemical studies of enzymatic reactions can provide a detailed description of the reaction mechanism and elucidate the roles of various residues in the active site. LÄS MER

  5. 4. Quantum Chemical Studies of Enzymatic Reaction Mechanisms : Investigations of Cytosine Deaminase and ω-Transaminase

    Författare :Bianca Manta; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : In this thesis, density functional theory is used to study the reaction mechanisms of two dierent enzymes. Quantum chemical cluster models of the active sites were designed using available crystal structures. LÄS MER

  7. 5. Elucidating Chemical and Electrochemical Side-Reaction Mechanisms in Li-ion Batteries

    Författare :Neeha Gogoi; Erik Berg; M. Rosa Palacín; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Lithium-ion battery; solid electrolyte interphase; electrolyte additives; reaction mechanism; ethylene carbonate; vinylene carbonate; tris trimethylsilyl phosphate; surface enhanced Raman spectroscopy; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry;

    Sammanfattning : Lithium-ion batteries constitute a leading technology that plays a major role in the transition towards sustainable transportation and power generation. The stability of modern batteries relies on a passivation layer formed on the negative electrode known as the solid electrolyte interphase (SEI). LÄS MER