Search for dissertations about: "restricted-unrestricted approach"

Found 3 swedish dissertations containing the words restricted-unrestricted approach.

  2. 1. Theoretical calculations of heavy atom effects in magnetic resonance spectroscopy

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

    Abstract : 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. READ MORE

  4. 2. Density functional studies of EPR and NMR parameters of paramagnetic systems

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

    Abstract : 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. READ MORE

  5. 3. Essays on Wage and Price Formation in Sweden

    Author : Kent Friberg; Eskil Wadensjö; Henry Ohlsson; Stockholms universitet; []
    Keywords : SAMHÄLLSVETENSKAP; SOCIAL SCIENCES; wages; prices; sectoral wage linkages; real wage determination; vector error correction models; Economics; Nationalekonomi;

    Abstract : Study IReal Wage Determination in the Swedish Engineering IndustryThis study uses the monopoly union model to examine the determination of real wages and in particular the effects of active labour market programmes (ALMPs) on real wages in the engineering industry. Quarterly data for the period 1970:1 to 1996:4 are used in a cointegration framework, utilising the Johansen's maximum likelihood procedure. READ MORE