Sökning: "dipolar interactions"

Visar resultat 6 - 10 av 31 avhandlingar innehållade orden dipolar interactions.

  1. 6. Spin ice and demagnetising theory

    Författare :Mikael Twengström; Patrik Henelius; Peter Holdsworth; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Geometrical frustration; spin ice; Monte Carlo simulations; demagnetising theory; special temperatures; Ewald summation; neutron scattering; structure factors; loop algorithms; parallel tempering; frustrated ferromagnets; equilibration issues; long-range interactions; exchange interactions.; Fysik; Physics;

    Sammanfattning : Frustration, or the inability to simultaneously minimise all local interactions is, a phenomenon occurring in a broad number of physical systems. We will in this thesis focus on a class of frustrated ferromagnetic materials called spin ices and how both numerical and experimental techniques can be used to understand their properties. LÄS MER

  3. 7. NMR Investigations of Host-Guest Complexes and Their Dynamic Properties

    Författare :Zdenek Tosner; Jozef Kowalewski; Josef Stepanek; Klaus Muller; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; supramolecular chemistry; host-guest complexes; non-covalent interactions; nuclear magnetic resonance; molecular motion; C-13 relaxation; deuterium NMR; dipolar recoupling; Physical chemistry; Fysikalisk kemi;

    Sammanfattning : This thesis discusses several different methods offered by solution and solid state nuclear magnetic resonance for investigation of host-guest complexes and their constituents. The presented methods were used especially (but not exclusively) to address rotational dynamics of the bound guest in different molecular systems. LÄS MER

  4. 8. Theoretical Description of Electronic Transitions in Large Molecular Systems in the Optical and X-Ray Regions

    Författare :Nanna Holmgaard List; Jacob Kongsted; Hans Jørgen Aagaard Jensen; Roberto Cammi; Jeppe Olsen; Jens Oddershede; Denmark University of Southern Denmark Chemistry and Biology Department of Physics; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Polarizable embedding; multiscale modeling; localized electronic transitions; response theory; QM MM; damped linear response; non-dipolar effects; light-matter interactions; multipole expansion; embedding potentials; local field effects; fluorescent proteins; computational chemistry; MCSCF; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Sammanfattning : The size and conformational complexity of proteins and other large systems represent major challenges for today's methods of quantum chemistry.This thesis is centered around the development of new computational tools to gain molecular-level insight into electronic transitions in such systems. LÄS MER

  5. 9. EGF-like modules in blood coagulation proteins : Ca²+ binding, module interactions, structure and dynamics as studied by NMR spectroscopy

    Författare :Andreas Muranyi; Biofysikalisk kemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; residual dipolar couplings; protein S; factor VII; protein structure; calcium; blood coagulation; NMR spectroscopy; EGF modules; Physical chemistry; Fysikalisk kemi;

    Sammanfattning : Modules are independently folding protein domains defined on the gene level. The epidermal growth factor-like (EGF) modules are involved in protein-protein interactions and are found in numerous membrane proteins and extracellular proteins, including many proteins of the blood coagulation system. LÄS MER

  7. 10. Dipolar recoupling in magic-angle-spinning nuclear magnetic resonance

    Författare :Andreas Brinkmann; Beat Meier; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physical Chemistry; fysikalisk kemi;

    Sammanfattning : This thesis concerns the development of radio-frequency pulse sequences in magic-angle-spinning solid-state nuclear magnetic resonance.First, two classes of pulse sequences are presented which are synchronized with the sample rotation. LÄS MER