Sökning: "Beräkningsfysik"

Visar resultat 6 - 10 av 30 avhandlingar innehållade ordet Beräkningsfysik.

  1. 6. Molecular electronics : a theoretical study of electronic structure in molecular crystals and surfaces

    Författare :Johan Böhlin; Linköpings universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP;

    Sammanfattning :   This thesis deals with theoretical studies of the electronic structures of molecules in organic crystal and molecules adsorbed on metal surfaces. Both studies with first principle calculations and classical mechanics were performed. LÄS MER

  3. 7. Birefringences and X-ray absorption from relativistic and nonrelativistic quantum chemical methods

    Författare :Ulf Ekström; Linköpings universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP;

    Sammanfattning : Application of quantum chemical methods for the prediction and interpretation of optical and X-ray experiments have been performed. X-ray absorption and X-ray photo-electron spectroscopy of pentacene in the gas phase has been studied using the static exchange approximation. LÄS MER

  4. 8. Quantum chemical calculations of electron paramagnetic resonance of biological radicals

    Författare :Maria Engström; Shashi Karna; Linköpings universitet; []
    Nyckelord :;

    Sammanfattning : The aim of this thesis was to use state-of-the-art quantum chemical calculations of electron paramagnetic resonance (EPR) with applications to radicals in biomolecular systems. Special emphasis has been devoted to investigations of structure-to-property relations of amino acid radicals and spin labels in proteins. LÄS MER

  5. 9. Photochemical properties of phytochrome and firefly luciferase chromophores: A theoretical study

    Författare :Olle Falklöf; Bo Durbeej; Patrick Norman; Marcus Lundberg; Linköpings universitet; []
    Nyckelord :;

    Sammanfattning : This licentiate thesis presents computational chemistry studies on photochemical properties of phytochrome and firefly luciferase chromophores.Phytochromes are bilin-containing proteins that based on the ambient light environment regulate a number of physiological and developmental processes in bacteria, cyanobacteria, fungi and plants. LÄS MER

  7. 10. X-ray absorption spectroscopy through damped coupled cluster response theory

    Författare :Thomas Fransson; Patrick Norman; Lars Pettersson; Linköpings universitet; []
    Nyckelord :;

    Sammanfattning : For a fundamental understanding of the interaction of electromagnetic radiation and molecular materials, experimental measurements are to be combined with theoretical models. With this combination, materials can be characterized in terms of composition, structure, time-resolved chemical reactions, and other properties. LÄS MER