Sökning: "paramagnetic molecules"

Visar resultat 1 - 5 av 25 avhandlingar innehållade orden paramagnetic molecules.

1. 1. Elastic and inelastic scattering effects in conductance measurements at the nanoscale : A theoretical treatise

   Författare :Peter Berggren; Jonas Fransson; Wolfgang Belzig; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Scattering theory; Scanning tunneling microscopy; tunnel junctions; molecular graphene; paramagnetic molecules; spin interaction; nano electromechanical system; Josephson junction; superconductivity; chaos; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Sammanfattning : Elastic and inelastic interactions are studied in tunnel junctions of a superconducting nanoelectromechanical setup and in response to resent experimental superconducting scanning tunneling microscope findings on a paramagnetic molecule. In addition, the electron density of molecular graphene is modeled by a scattering theory approach in very good agreement with experiment. LÄS MER

3. 2. Probing Dynamics of Oligosaccharides by Interference Phenomena in NMR Relaxation

   Författare :Leila Ghalebani; Jozef Kowalewski; Norbert Mueller; Stockholms universitet; []
   Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; NMR; sugars; oligosaccharides; carbon-13 relaxation; cross-correlated relaxation; molecular dynamics; internal motion; random jumps; PRE; paramagnetic relaxation; Chemistry; Kemi; fysikalisk kemi; Physical Chemistry;

   Sammanfattning : Oligosaccharides (carbohydrates) are a large class of biological molecules that are important as energy sources in the human body and have enormously varied biological functions. It is generally believed that biological activities of carbohydrates are related to their internal dynamics. LÄS MER

4. 3. Theoretical Studies on Magnetic and Photochemical Properties of Organic Molecules

   Författare :Xing Chen; Olav Vahtras; Zilvinas Rinkevicius; Ian Carmichael; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : The present thesis is concerned with the theoretical studies on magnetic and photochemical properties of organic molecules. The ab initio and first principles theories were employed to investigate the vibrational effects on the isotropic hyperfine coupling constant (HFCC) known as the critical parameter in electron paramagnetic resonance spectrum, the theoretical simulations of the vibronically resolved molecular spectra, the photo-induced reaction mechanism of α-santonin and the spin-forbidden reaction of triplet-state dioxygen with cofactor-free enzyme. LÄS MER

5. 4. 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

7. 5. Taming the Griffin : Membrane interactions of peripheral and monotopic glycosyltransferases and dynamics of bacterial and plant lipids in bicelles

   Författare :Jobst Liebau; Lena Mäler; Charles Sanders; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; membrane; bicelle; lipid; detergent; lipopolysaccharide; glycosyltransferase; WaaG; fluorescence; circular dichroism; NMR; paramagnetic relaxation enhancement; model-free approach; dynamics; Biophysics; biofysik;

   Sammanfattning : Biological membranes form a protective barrier around cells and cellular compartments. A broad range of biochemical processes occur in or at membranes demonstrating that they are not only of structural but also of functional importance. One important class of membrane proteins are membrane-associated glycosyltransferases. LÄS MER