Search for dissertations about: "spectroscopy by density functional theory"

Showing result 1 - 5 of 106 swedish dissertations containing the words spectroscopy by density functional theory.

  2. 1. Atomistic modelling of functional solid oxides for industrial applications : Density Functional Theory, hybrid functional and GW-based studies

    Author : Cecilia Århammar; Rajeev Ahuja; Steven Louie; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; density functional theory; oxides; GW; Condensed matter physics; Kondenserade materiens fysik; Magnetism; Magnetism; Defects and diffusion; Defekter och diffusion;

    Abstract : In this Thesis a set of functional solid oxides for industrial applications have been addressed by first principles and thermodynamical modelling. More specificially, measurable quantities such as Gibbs free energy, geometry and electronic structure have been calculated and compared when possible with experimental data. READ MORE

  4. 2. Water-Metal Surfaces : Insights from core-level spectroscopy and density functional theory

    Author : Theanne Schiros; Anders Nilsson; John Hemminger; Stockholms universitet; []
    Keywords : water; hydroxyl; metal; surfaces; x-ray spectroscopy; density functional theory; bonding; fuel cell; kemisk fysik; Chemical Physics;

    Abstract : Computational methods are combined with synchrotron-based techniques to analyze the structure and bonding of water and water plus hydroxyl at metal surfaces under UHV and at near-ambient conditions. Water-metal interaction plays a crucial role in a multitude of cosmic, atmospheric and biological phenomena as well as heterogeneous catalysis, electrochemistry and corrosion. READ MORE

  5. 3. Core Level Spectroscopy of Water and Ice

    Author : Dennis Nordlund; Anders Nilsson; Martin Wolf; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; x-ray adsorption spectroscopy; photoemission spectroscopy; x-ray photoelectron spectroscopy; platinum; x-ray emission spectroscopy; density functional theory; hydrogen-bonded; H-bond; water; ice; electronic structure; excited state dynamics; proton dynamics; water adsorption; liquid water; Physics; Fysik;

    Abstract : A core level spectroscopy study of ice and water is presented in this thesis. Combining a number of experiments and spectrum calculations based on density functional theory, changes in the local valence electronic structure are shown to be sensitive to the local H-bonding configurations. READ MORE

  6. 4. Formation and Dynamics of Molecular Excitons and their Fingerprints in Nonlinear Optical Spectroscopy

    Author : Pär Kjellberg; Kemisk fysik; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; supraledare; magnetisk resonans; spektroskopi; Physical chemistry; Fysikalisk kemi; Photochemistry; Fotokemi; Kondenserade materiens egenskaper:elektronstruktur; magnetiska och optiska ; egenskaper elektriska; supraconductors; magnetic resonance; relaxation; spectroscopy; Fysik; Chemistry; Kemi; Condensed matter:electronic structure; electrical; Physics; Redfield relaxation theory ; Inhomogeneous broadening ; Time-dependent density functional theory ; Conjugated polymers ; Three-pulse photon echo ; Molecular excitons ; magnetic and optical properties; Nonlinear spectroscopy ;

    Abstract : An efficient transfer of energy in molecular systems has proven to be of fundamental importance both in nature and industrial applications. The ability of molecules to work together forming collective excitations, so-called excitons, plays a key role in for example the extraordinary fast energy transfer involved in the first steps of photosynthesis. READ MORE

  7. 5. Synchrotron Radiation Studies of Molecular Building Blocks for Functional Materials

    Author : Teng Zhang; Carla Puglia; Nils Martensson; Svante Svensson; Valeria Lanzilotto; Albano Cossaro; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Synchrotron radiation study; Functional materials; Molecular building blocks; Electron donor; 2D material; Gas-phase; Organic thin film; Electronic structure; Molecule-molecule interaction; Molecule-substrate interaction; Photoelectron spectroscopy; PES; XPS; Near edge X-ray absorption fine structure; NEXAFS; X-ray Absorption Spectroscopy; XAS; Au 111 ; Cu 111 ; Surface; Interface; Electronic structure; H-bonding; Cobalt phthalocyanine; CoPc; Triphenylamine; TPA; DPTA; m-MTDATA; Melamine; Biphenylene; Carbon nitride; Graphenylene; Density functional theory; DFT; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : The research on new materials is a primary driving force for progress in human society. One of the most significant research topic nowadays is the development of new functional materials for technological applications, like perovskite implemented in solar cells, and graphene as a representative for the new 2D materials family. READ MORE