Search for dissertations about: "CHEMICAL-SHIFTS"

Showing result 1 - 5 of 46 swedish dissertations containing the word CHEMICAL-SHIFTS.

  2. 1. Deciphering Carbohydrate Structure : From NMR Chemical Shifts to Conformational Analysis

    Author : Kevin M. Dorst; Göran Widmalm; Martina Delbianco; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NMR chemical shift prediction; Structural elucidation; Conformational studies; NMR spectroscopy; MD simulations; Organic Chemistry; organisk kemi;

    Abstract : Carbohydrates are ubiquitous in nature and exhibit a multitude of roles. Besides nucleic and amino acids, they can be regarded as the third alphabet of life. They are used as energy source to fuel the cells, as structural building blocks and play a key role in cellular recognition processes. READ MORE

  4. 2. Calculations of Clean and Adsorbate Covered Metal Surfaces and their Core-Level Photoemission Spectra

    Author : Martin Birgersson; Matematisk fysik; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; chemical shifts; density functional theory; Condensed matter:electronic structure; electrical; magnetic and optical properties; supraconductors; magnetic resonance; relaxation; Atomic and molecular physics; spektroskopi; magnetisk resonans; supraledare; magnetiska och optiska ; egenskaper elektriska; spectroscopy; Kondenserade materiens egenskaper:elektronstruktur; core-level photoemission; single crystal surfaces; Atom- och molekylärfysik; Fysicumarkivet A:2002:Birgersson; core-hole degeneracies; metal surfaces; adsorption; molecular vibrations;

    Abstract : The present thesis is concerned with the theoretical study of x-ray photoemission spectra from clean and adsorbate-covered metal surfaces. The main tool is ab initio density functional (DFT) total energy calculations. READ MORE

  5. 3. Geometrical Structure, Phase Diagrams, and Core-Level Binding Energiesof Metal Surfaces: Calculations, Simulations, and Experiments

    Author : Mikael Borg; Synkrotronljusfysik; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; adsorption; chemical shifts; low energy electron diffraction; Monte Carlo simulations; Condensed matter:electronic structure; electrical; magnetic and optical properties; Kondenserade materiens egenskaper:elektronstruktur; spectroscopy; relaxation; magnetic resonance; supraconductors; spektroskopi; magnetisk resonans; supraledare; egenskaper elektriska; magnetiska och optiska ; molecular vibrations; density functional theory; single crystal surfaces; core-level photoemission; metal surfaces; Fysicumarkivet A:2003:Borg;

    Abstract : This thesis concerns clean and adsorbate covered metal surfaces and surface alloys. These systems have been studied using theoretical and experimental methods. In the first part of the thesis, the different techniques that have been utilized in this work are presented, and the included publications are summarized. READ MORE

  6. 4. Chloromethane Complexation by Cryptophanes : Host-Guest Chemistry Investigated by NMR and Quantum Chemical Calculations

    Author : Zoltan Takacs; Jozef Kowalewski; Mikael Akke; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Host–guest complexes; inclusion phenomenon; cryptophanes; NMR; kinetics; activation energy; dipolar interaction; exchange; quantum chemical optimization; calculated chemical shifts; NOESY; cavity size; fysikalisk kemi; Physical Chemistry;

    Abstract : Host–guest complexes are widely investigated because of their importance in many industrial applications. The investigation of their physico–chemical properties helps understanding the inclusion phenomenon. The hosts investigated in this work are cryptophane molecules possessing a hydrophobic cavity. READ MORE

  7. 5. Theoretical and computational studies of proton transfer, solvent effects and chemical shifts of core-binding energies

    Author : José Eduardo Sanhueza; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP;

    Abstract : .... READ MORE