Sökning: "theoretical modelling."

Visar resultat 1 - 5 av 453 avhandlingar innehållade orden theoretical 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. 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

  4. 3. Theoretical studies of porphyrin proteins

    Författare :Emma Sigfridsson; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular mechanics; quantum chemical calculations; electrostatic potential charges; atomic charges; ferrochelatase; cytochrome; myoglobin; Porphyrin; haem; QM MM; reorganisation energy; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi;

    Sammanfattning : Different aspects of porphyrin proteins have been studied with theoretical methods. For example, we have studied: - The importance of hydrogen bonds for the discrimination between carbon monoxide and molecular oxygen by myoglobin, the oxygen carrier in muscles, modelling the active site both in vacuum and in the protein matrix - The inner-sphere reorganisation energy during electron transfer for cytochromes compared to other electron-transfer proteins, such as blue copper proteins and Fe-S clusters - The role of porphyrin distortions in the reaction mechanism of ferrochelatase, the enzyme that inserts an iron ion into protoporphyrin IX to make haem - The interaction between different metal sites in ferrochelatase In these studies we have used density functional theory, classical force field methods, and a combination of quantum chemistry and molecular mechanics. LÄS MER

  5. 4. Theoretical Studies of Raman Scattering

    Författare :Abdelsalam Mohammed; Hans Ågren; Luciano Frediani; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : Different theoretical approaches have been presented in this thesis to study the Raman scattering effect. The first one is response theory applied up to third order of polarization, where the determination of α, β and γ is used to calculate linear Raman scattering (resonance Raman scattering (RRS) and normal Raman scattering (NRS)), hyper Raman scattering (HRS) and coherent anti-Stokes Raman scattering (CARS), respectively. LÄS MER

  7. 5. Shrinkage cracking of steel fibre reinforced self compacting concrete overlays: test methods and theoretical modelling : test methods and theoretical modelling

    Författare :Jonas Carlswärd; Luleå tekniska universitet; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Structural Engineering; Konstruktionsteknik;

    Sammanfattning : Steel fibres are often applied as crack reinforcement in overlays even though methods for the design with respect to crack widths are not yet available. Thus, the intention was for the research to form a basis for future design of overlays with respect to cracks. A main ambition was to give guidance on e.g. LÄS MER