Sökning: "Anharmonicity"
Visar resultat 1 - 5 av 14 avhandlingar innehållade ordet Anharmonicity.
1. Beyond Perturbation: Modeling Anharmonicity in Materials
Sammanfattning : The vibrational motion of atoms is essential for understanding condensed matter systems. It directly influences numerous thermodynamic properties with significant technological implications. LÄS MER
2. Surface Vibrational and Electron Spectroscopy - Experiments and first-principle calculations
Sammanfattning : 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. LÄS MER
3. First Principles Modelling of Clean Energy Materials
Sammanfattning : 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. LÄS MER
4. Infrared and Photoelectron Spectroscopic Studies of Adsorbates on Solid Surfaces: Experiments and DFT Calculations
Sammanfattning : 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. LÄS MER
5. Structure-Specific Vibrational Modes of Isolated Biomolecules Studied with Mid- and Far-Infrared Laser Spectroscopy
Sammanfattning : 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. LÄS MER