Search for dissertations about: "First-Principles"
Showing result 1 - 5 of 278 swedish dissertations containing the word First-Principles.
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1. Describing interstitials in close-packed lattices : first-principles study
Abstract : .... READ MORE
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2. Polar molecules in crystalline and surface environments : From first principles
Abstract : With the knowledge of the composition and structure of a chemical system, be it a molecule, a two-dimensional surface or a three-dimensional crystal, it is now possible to predict the specific properties of the compound under consideration via computational studies. Molecular and periodic Hartree-Fock and DFT calculations have been used as a tool to study polar molecules and how their properties respond to the molecular environment in a crystal or on an ionic surface. READ MORE
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3. Structural and magnetic disorder in crystalline materials : a first principles study
Abstract : Disorder in crystalline materials can take different forms and originate from different sources. In particular, temperature introduces disorder in any kind of material. READ MORE
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4. Catalytic Water Production from First-Principles Calculations
Abstract : The main subject of this thesis is the catalytic water production reaction on metal surfaces. This reaction is of great current interest due to its importance in fuel cells, a clean and efficient way to convert chemical energy into electrical. READ MORE
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5. Materials Design from First Principles : stability and magnetism of nanolaminates
Abstract : In this thesis, first-principles calculations within density functional theory are presented, with a principal goal to investigate the phase stability of so called Mn+1AXn (MAX) phases. MAX phases are a group of nanolaminated materials comprised of a transition metal (M), a group 12-16 element (A), and carbon or nitrogen (X). READ MORE