Search for dissertations about: "anharmonicity"
Showing result 1 - 5 of 13 swedish dissertations containing the word anharmonicity.
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1. Surface Vibrational and Electron Spectroscopy - Experiments and first-principle calculations
Abstract : This work deals with interpretation of experimental surface spectroscopic data with the aid of first-principle calculations. Surface infrared reflection-absorption spectra as well as spectra from the electron spectroscopic methods photoemission and X-ray absorption are considered. READ MORE
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2. First Principles Modelling of Clean Energy Materials
Abstract : This licentiate thesis presents the density functional theory study on clean energy materials relevant for catalysis applications, and for solid oxide fuel cells.In the first part of the thesis the metal supported ultrathin films, namely ScN/Mo, MgO/Mo and NaF/Mo are considered, and the Cu atom adsorption and charging on them is explored. READ MORE
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3. Infrared and Photoelectron Spectroscopic Studies of Adsorbates on Solid Surfaces: Experiments and DFT Calculations
Abstract : In general, the more complex and real a system is, with all its interactions with solvents and contaminations etc., the harder it is to accurately model it and reproduce the experimental results by calculations. READ MORE
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4. Structure-Specific Vibrational Modes of Isolated Biomolecules Studied with Mid- and Far-Infrared Laser Spectroscopy
Abstract : Biomolecular structure elucidation is crucial for our detailed understanding of various biological processes, since there is an intimate relationship between the biomolecular function and structure. In this respect, isolated biomolecules, despite being outside of their natural environment, are perfect model systems for in-depth studies of various fundamental interactions that govern the formation of biomolecular structure. READ MORE
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5. A First-Principles Study of Highly Anharmonic and Dynamically Disordered Solids
Abstract : This thesis is a first-principles theoretical investigation of solid materials with high degrees of anharmonicity. These are systems where the dynamics of the constituent atoms is too complex to be well-described by a set of uncoupled harmonic oscillators. READ MORE