Search for dissertations about: "Chemical shift calculations"

Showing result 6 - 10 of 37 swedish dissertations containing the words Chemical shift calculations.

  2. 6. Polar molecules in crystalline and surface environments : From first principles

    Author : Maria Alfredsson; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Chemistry; Kemi; Chemistry; Kemi; Inorganic Chemistry; oorganisk kemi;

    Abstract : With the knowledge of the composition and structure of a chemical system, be it a molecule, a two-dimensional surface or a three-dimensional crystal, it is now possible to predict the specific properties of the compound under consideration via computational studies. Molecular and periodic Hartree-Fock and DFT calculations have been used as a tool to study polar molecules and how their properties respond to the molecular environment in a crystal or on an ionic surface. READ MORE

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

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

    Abstract : 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. READ MORE

  5. 8. Chemistry and Physics of Cu and H2O on ZnO Surfaces : Electron Transfer, Surface Triangles, and Theory

    Author : Matti Hellström; Kersti Hermansson; Peter Broqvist; Daniel Spångbeg; Jörg Behler; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; catalysis; density functional theory; SCC-DFTB; band-filling correction;

    Abstract : This thesis discusses the chemistry and physics of Cu and H2O on ZnO surfaces, based primarily on results from quantum chemical calculations. The underlying context is heterogeneous catalysis, where Cu/ZnO-mixtures are used in the industrial synthesis of methanol and in the water gas shift reaction. READ MORE

  6. 9. First principles studies of CO2 activation and reduction over indium oxide and copper surfaces

    Author : Alvaro Posada Borbon; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; CO2 reduction; indium oxide; Heterogeneous catalysis; methanol conversion; Density Functional Theory; copper surface;

    Abstract : Catalytic recycling of carbon dioxide (CO2) to added-value chemicals, such as methanol (CH3OH), have been proposed as a possible path for sustainable production of fuel and chemicals, in addition to providing a route to mitigate anthropogenic carbon emissions. Several catalytic systems are known to be active for conversion of CO2 to methanol, Cu/ZnO/Al2O3 being the main industrial catalyst for the process. READ MORE

  7. 10. Reactivity of Metal Clusters with Diatomic Molecules

    Author : Lotta Holmgren; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Nbn; cluster; reactivity; Rhn; NO; D2; CO; N2; laser vaporization; Wn; Nin; photoionization; time-of-flight mass spectrometer; ionization potential; Cun; O2; Vn;

    Abstract : The reactivity of transition-metal clusters, in the approximate size range 10-60 atoms, with diatomic molecules has been investigated. A pulsed beam of neutral clusters is produced by a laser-vaporization source and passed through a low-pressure reaction cell containing the reactive gas. READ MORE