Sökning: "Hückel"

Visar resultat 1 - 5 av 12 avhandlingar innehållade ordet Hückel.

  1. 1. Theoretical studies on one-, two- and three-dimensional carbon structures

    Författare :Mattias Hjort; Linköpings universitet; []
    Nyckelord :Tight binding; Hückel; Fullerenes; graphite; Anderson localization; transfer matrix;

    Sammanfattning : This thesis deals with electronic structure calculations in large carbon based materials, Especially graphite like structures have been studied. For this the tight binding method together with more sophisticated quantum chemical methods has been utilised. LÄS MER

  3. 2. An activity-coefficient model for electrolyte solutions

    Författare :Yunda Liu; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; solid-liquid equilibria; Thermodynamics; Debye-Hückel theory; Local-composition concept; Vapor-liquid equilibria;

    Sammanfattning : .... LÄS MER

  4. 3. Mössbauer studies of electron population in some iron complexes

    Författare :Ulf Helgeson; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Mössbauer-effekten;

    Sammanfattning : A Mössbauer effect measuring system has been constructed. With the use of a liquid helium cryostat measurements are performed at room liquid nitrogen and liquid helium temperature. A superconducting magnet with fields up to 5 Tesla has been used in the cryostat. LÄS MER

  5. 4. Electronic structure studies of carbon based nanomaterials

    Författare :Mattias Hjort; David Tomanek; Linköpings universitet; []
    Nyckelord :;

    Sammanfattning : This thesis deals with theoretical investigations of the electronic structure of conjugated carbon based materials. Novel materials like the C60 fullerene and the carbon nanotubes, but also the more well known, but closely related, graphite phase of carbon were studied. LÄS MER

  7. 5. Thermodynamic Studies of Macromolecular Models

    Författare :Ola Sommelius; Beräkningsbiologi och biologisk fysik - Genomgår omorganisation; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; classical mechanics; Mathematical and general theoretical physics; termodynamik; klassisk mekanik; Matematisk och allmän teoretisk fysik; statistisk fysik; gravitation; kvantmekanik; relativitet; quantum mechanics; relativity; statistical physics; thermodynamics; Fysicumarkivet A:1997:Sommelius;

    Sammanfattning : The thermodynamic properties of single chain polyelectrolyte and protein models are studied using Monte Carlo simulations and (for the polyelectrolyte models) variational calculations and high- and low-temperature expansions. A variational method is used for minimizing Lennard-Jones energies and for estimating end-to-end distances for a rigid Coulomb chain at finite temperatures. LÄS MER