Sökning: "calculated chemical shifts"

Visar resultat 1 - 5 av 17 avhandlingar innehållade orden calculated chemical shifts.

  1. 1. Theoretical and Experimental Studies of Electrode and Electrolyte Processes in Industrial Electrosynthesis

    Författare :Rasmus Karlsson; Ann Cornell; Jan Rossmeisl; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Electrocatalysis; metallic oxides; ruthenium dioxide; titanium dioxide; DSA; doping; selectivity; ab initio modeling; density functional theory; Elektrokatalys; metalloxider; ruteniumdioxid; titandioxid; DSA; dopning; selektivitet; ab initio-modellering; täthetsfunktionalteori; Chemical Engineering; Kemiteknik;

    Sammanfattning : Heterogeneous electrocatalysis is the usage of solid materials to decrease the amount of energy needed to produce chemicals using electricity. It is of core importance for modern life, as it enables production of chemicals, such as chlorine gas and sodium chlorate, needed for e.g. materials and pharmaceuticals production. LÄS MER

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

    Författare :Zoltan Takacs; Jozef Kowalewski; Mikael Akke; Stockholms universitet; []
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

  4. 3. Protein Dynamics Studied by NMR Spin Relaxation. Conformational Transitions of a Calmodulin Mutant

    Författare :Patrik Lundström; Biofysikalisk kemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molekylär biofysik; Molecular biophysics; spin relaxation; rotating-frame; NMR; multiple-quantum; EF-hand; chemical shift; chemical exchange; calcium binding proteins; calmodulin;

    Sammanfattning : Binding of calcium to the protein calmodulin leads to molecular reorganization that enables interaction with target peptides and activation of downstream processes. I have studied the dynamics of the calcium-loaded form of a C-terminal calmodulin mutant (E140Q-Tr2C) using NMR spin relaxation experiments. LÄS MER

  5. 4. Experimental and Computational Magnetic Resonance Studies of Selected Rare Earth and Bismuth Complexes

    Författare :Vasantha Gowda; Oleg Antzutkin; Luleå tekniska universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Chemistry of Interfaces; Gränsytors kemi;

    Sammanfattning : The rare-earth elements (REEs) and bismuth, being classified as the ‘most critical raw materials’ (European Raw Materials Initiatives, 2017), have a high economic importance to the EU combined with a high relative supply risk. REEs are highly important for the evolving technologies such as clean-energy applications, high-technology components, rechargeable batteries, permanent magnets, electric and hybrid vehicles, and phosphors monitors. LÄS MER

  7. 5. Water in and on ionic materials : Structure, energetics, and vibrations

    Författare :Getachew Kebede; Kersti Hermansson; Marie-Pierre Gaigeot; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; DFT; dispersion interactions; OH stretching frequency; electric field; dipole moment; Hydrogen bond; ionic surfaces; ionic hydrates;

    Sammanfattning : Many chemical and physical phenomena in nature, in industrial processes, and in our daily lives take place at water/solid interfaces. The aim of this thesis is to further our knowledge of such processes at a molecular level. LÄS MER