Sökning: "electron spin resonance"

Visar resultat 16 - 20 av 62 avhandlingar innehållade orden electron spin resonance.

  1. 16. 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

  3. 17. Molecular recognition and dynamics in proteins studied by NMR

    Författare :Johan Wallerstein; Biofysikalisk kemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Chemical exchange; Conformational entropy; Entropy; Galectin-3; Isothermal Titration Calorimetry; ITC; Model-free formalism; Molecular recognition; Nuclear Magnetic Resonance; NMR; PGB1; Protein dynamics; Protein–ligand interactions; Proton-transfer reactions; Spin relaxation; Viscosity; Chemical exchange; Conformational entropy; Entropy; Galectin-3; Isothermal Titration Calorimetry; ITC; Model-free formalism; Molecular recognition; Nuclear Magnetic Resonance; NMR; PGB1; Protein dynamics; Protein–ligand interactions; Proton-transfer reactions; Spin relaxation; Viscosity;

    Sammanfattning : Knowledge of dynamics in protein is very important in the description of protein function and molecular recognition. The thesis investigates protein dynamics on time-scales from milli- to sub-nanosecond, with focus on the latter, using NMR spin relaxation experiments on two proteins, the 138-residue carbohydrate recognition domain of galectin-3 (Gal3C) and the 56-residue B1 domain of bacterial protein G (PGB1). LÄS MER

  4. 18. Density Functional Response Theory with Applications to Electron and Nuclear Magnetic Resonance

    Författare :Corneliu I. Oprea; Olav Vahtras; Antonio Rizzo; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; biochemistry; molecular physics; computer science; 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 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. 19. Electron-Phonon Interactions in Transition Metal Oxides Studied by Resonance Raman Scattering

    Författare :Jakob Andreasson; Chalmers tekniska högskola; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Franck-Condon; Fr ohlich interaction; higher order scattering; perovskite; transition metal oxide; two-phonon; oxygen breathing mode; Raman spectroscopy;

    Sammanfattning : In this thesis, studies of strong electron-phonon interactions in a number of transition metal oxides are presented. Two different electron-phonon interaction mechanisms are identified; Franck-Condon scattering and infrared active longitudinal optical (IR LO) two-phonon activation. LÄS MER

  7. 20. 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