Search for dissertations about: "core-level spectroscopy"
Showing result 1 - 5 of 62 swedish dissertations containing the words core-level spectroscopy.
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1. Ab initio simulations of core level spectra : Towards an atomistic understanding of the dye-sensitized solar cell
Abstract : The main focus of this thesis is ab initio modeling of core level spectra with a high-level quantum chemical description both of the chemical interactions and of local atomic multiplet effects. In particular, the combination of calculations and synchrotron-based core-level spectroscopy aims at understanding the local structure of the electronic valence in transition metal complexes, and the details of the solvation mechanisms of electrolyte solutions, systems relevant for the dye-sensitized solar cell. READ MORE
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2. Core Level Spectroscopy of Water and Ice
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
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3. Calculations of Clean and Adsorbate Covered Metal Surfaces and their Core-Level Photoemission Spectra
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
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4. Geometrical Structure, Phase Diagrams, and Core-Level Binding Energiesof Metal Surfaces: Calculations, Simulations, and Experiments
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
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5. Molecular overlayers on homogeneous and heterogeneous metal surfaces studied by core-level photoemission
Abstract : The main topic of this thesis is the investigation of small molecules adsorbed on metal surfaces by means of core-level photoemission spectroscopy. The thesis consists of three parts; The first group of papers concerns the effects of internal molecular vibrations on the core-level photoemission spectra. READ MORE
