Search for dissertations about: "ab initio calculations"
Showing result 21 - 25 of 214 swedish dissertations containing the words ab initio calculations.
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21. Theoretical modeling of molar volume and thermal expansion
Abstract : Combination of the Calphad method and theoretical calculations provides new possibilities for the study of materials science. This work is a part of the efforts within the CCT project (Centre of Computational Thermodynamics) to combine these methods to facilitate modeling and to extend the thermodynamic databases with critically assessed volume data. READ MORE
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22. Design of lithium salts for battery applications by quantum mechanical calculations and vibrational spectroscopy
Abstract : .... READ MORE
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23. Quantum Mechanical Studies of Electron Transport Processes Including Superconductivity
Abstract : Processes of electron transfer, charge and spin localization, and electron pair transfer have been studied on the basis of the Marcus model and with the help of accurate quantum chemical calculations. A vibrational model, based on the corrections to the Born-Oppenheimerapproximation, which applies in the case of a vanishing barrier in the Marcus model, has been proposed. READ MORE
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24. Ab initio Interlayer Potentials For Metals and Alloys
Abstract : Many modern materials and material systems are layered. The properties related to layers are connected to interactions between atomic layers. In the present thesis, we introduce the interlayer potential (ILP), a novel model potential which fully describes the interaction between layers. READ MORE
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25. Insights into Materials Properties from Ab Initio Theory : Diffusion, Adsorption, Catalysis & Structure
Abstract : In this thesis, density functional theory (DFT) calculations and DFT based ab initio molecular dynamics simulations have been employed in order to gain insights into materials properties like diffusion, adsorption, catalysis, and structure. In transition metals, absorbed hydrogen atoms self-trap due to localization of metal d-electrons. READ MORE