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Visar resultat 1 - 5 av 6 avhandlingar som matchar ovanstående sökkriterier.

  1. 1. Density functional studies of EPR and NMR parameters of paramagnetic systems

    Författare :Lyudmyla G. Telyatnyk; Olav Vahtras; Martin Kaupp; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; spin-restricted DFT; restricted-unrestricted approach; EPR spin Hamiltonian parameters; NMR spin Hamiltonian parameters; Bioorganic chemistry; Bioorganisk kemi;

    Sammanfattning : Experimental methods based on the magnetic resonance phenomenon belong to the most widely used experimental techniques for investigations of molecular and electronic structure. The difficulty with such experiments, usually a proper interpretation of data obtained from high-resolution spectra, opens new challenges for pure theoretical methods. LÄS MER

  3. 2. Magnetic Resonance Parameters of Radicals Studied by Density Functional Theory Methods

    Författare :Lyudmyla Telyatnyk; KTH; []
    Nyckelord :electronic g-tensor; hyperfine coupling constant; nuclear shielding tensor; spin restricted DFT; restricted-unrestricted appoach;

    Sammanfattning : The recent state of art in the magnetic resonance area putsforward the electron paramagnetic resonance, EPR, and nuclearmagnetic resonance, NMR, experiments on prominent positions forinvestigations of molecular and electronic structure. A mostdifficult aspect of such experiments is usually the properinterpretation of data obtained from high-resolution spectra,that, however, at the same time opens a great challenge forpure theoretical methods to interpret the spectral features. LÄS MER

  4. 3. Theoretical calculations of heavy atom effects in magnetic resonance spectroscopy

    Författare :Corneliu I. Oprea; Hans Ågren; Patrik Norman; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; nuclear spin-spin coupling tensor; nuclear shielding tensor; heavy atom effect; hyperfine coupling tensor; restricted-unrestricted approach; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : This thesis presents quantum chemical calculations, applications of the response function formalism recently implemented within the framework of density functional theory (DFT) by our research group. The purpose of the calculations is to assess the performance of this perturbative approach to determining heavy atom effects on magnetic resonance parameters. LÄS MER

  5. 4. 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

  7. 5. Magnetic frustration and low-dimensional magnetism : in transition metal fluorophosphates and square-lattice intermetallic compounds

    Författare :Stefanie Siebeneichler; Anja-Verena Mudring; Ulrich Häussermann; Sven Lidin; Kenneth R. Poeppelmeier; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; magnetic frustration; low-dimensional magnetism; ionothermal synthesis; powder neutron diffraction; fluorophosphates; intermetallics; Physical Chemistry; fysikalisk kemi;

    Sammanfattning : Solids can display a variety of vastly different magnetic properties. Besides the generally well known ferromagnets, antiferromagnets with their antiparallel arrangements of magnetic moments can exhibit a wide range of complex magnetic behavior such as magnetic frustration or low-dimensional antiferromagnetism. LÄS MER