Search for dissertations about: "ab initio calculations"
Showing result 6 - 10 of 214 swedish dissertations containing the words ab initio calculations.
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6. Ab initio modelling of alkali-ion battery electrolyte properties
Abstract : Lithium-ion batteries are omnipresent in modern electronics. They can be found in laptops, mobile phones and electric vehicles. READ MORE
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7. Electronic structure and exchange interactions from ab initio theory : New perspectives and implementations
Abstract : In this thesis, the magnetic properties of several materials were investigated using first principle calculations. The ab initio method named real space linear muffin-tin orbitals atomic sphere approximation (RS-LMTO-ASA) was used to calculate the electronic structure and magnetic properties of bulk systems, surface and nanostructures adsorbed on surfaces. READ MORE
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8. Shedding light on retinal. A contribution to the understanding of the primary process of vision
Abstract : In our eyes light is absorbed by a polyene molecule called retinal. This molecule contains six double bonds and is bonded to a protein. The protein-chromophore complex is called rhodopsin and has been structurally determined by crystallography. It was early suggested that the main event in vision is a cis-trans isomerization of retinal. READ MORE
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9. New Electrolyte Materials for Lithium Batteries and Fuel Cells - an ab initio and vibrational spectroscopy study
Abstract : In order to reduce our fossil based energy consumption there is an urge for new energy storage and conversion devices such as lithium batteries and fuel cells for more efficient energy use. The heart of these devices is an ion conducting electrolyte which needs to provide high performance at low cost. READ MORE
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10. 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