Sökning: "quantum chemical modelling"

Visar resultat 1 - 5 av 32 avhandlingar innehållade orden quantum chemical modelling.

  1. 1. Modelling Chemical Reactions : Theoretical Investigations of Organic Rearrangement Reactions

    Författare :Per-Erik Larsson; Sten Lunell; Nessima Salhi-Benachenhou; Olle Matsson; Osvaldo Goscinski; Ian H. Williams; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Kvantkemi; Quantum chemistry; Kvantkemi; Quantum Chemistry; Kvantkemi;

    Sammanfattning : Chemical reactions are ubiquitous and very important for life and many other processes taking place on earth. In both theoretical and experimental studies of reactivity a transition state is often used to rationalise the outcome of such studies. LÄS MER

  3. 2. Quantum Chemical Modelling of Biomimetic Phosphoesterase Complexes

    Författare :Henrik Daver; Fahmi Himo; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : Phosphoesterases are a class of enzymes that catalyze hydrolysis of phosphoester bonds. They facilitate the modification of nucleic acid sequences, as well as the breakdown of rest products of warfare agents and insecticides. In this thesis, three biomimetic complexes that perform the same tasks are studied using density functional theory. LÄS MER

  4. 3. Modelling organometallic reactions : a quantum chemical study of some oxidative addition reactions

    Författare :Mats Svensson; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Kvantkemi;

    Sammanfattning : .... LÄS MER

  5. 4. Quantum chemical modelling of enantioselectivity in alcohol dehydrogenase

    Författare :Sara Moa; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : Biocatalytic methods of synthesis are becoming increasingly important in industry. Using enzymes as catalysts allows highly selective reactions to be performed under milder physical conditions and in a more environmentally benign fashion than most corresponding chemical catalysts. LÄS MER

  7. 5. Quantum Chemical Modelling of Enzymatic and Organometallic Reactions

    Författare :Ferran Planas; Fahmi Himo; Edina Rosta; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; DFT; enzyme; organometallic; mechanisms; organisk kemi; Organic Chemistry;

    Sammanfattning : In this thesis, density functional theory (DFT) is employed in the study of two enzymes and two organometallic systems.First, the natural reaction mechanism, as well as the enantioselective formation of α-hydroxyketones catalysed by two thiamine diphosphate (ThDP)- dependent enzymes, namely benzoylformate decarboxylase (BFDC) and 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylic-acid (SEPHCHC)- synthase (MenD), are investigated. LÄS MER