Search for dissertations about: "quantum chemical modelling"

Showing result 1 - 5 of 32 swedish dissertations containing the words quantum chemical modelling.

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

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

    Abstract : 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. READ MORE

  4. 2. Quantum Chemical Modelling of Biomimetic Phosphoesterase Complexes

    Author : Henrik Daver; Fahmi Himo; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : 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. READ MORE

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

    Author : Mats Svensson; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Kvantkemi;

    Abstract : .... READ MORE

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

    Author : Sara Moa; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : 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. READ MORE

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

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

    Abstract : 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. READ MORE