Search for dissertations about: "density functional theory pdf"
Showing result 1 - 5 of 473 swedish dissertations containing the words density functional theory pdf.
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1. Challenges in Enzyme Catalysis - Photosystem II and Orotidine Decarboxylase : A Density Functional Theory Treatment
Abstract : Possibly the most fascinating biochemical mechanism remaining to be solved is the formation of oxygen from water in photosystem II. This is a critical part of the photosynthetic reaction that makes solar energy accessible to living organisms. READ MORE
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2. Applied density functional theory : calculating structures and energies on ribonucleotide reductase and polycyclic aromatic hydrocarbons
Abstract : .... READ MORE
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3. Atomistic modelling of functional solid oxides for industrial applications : Density Functional Theory, hybrid functional and GW-based studies
Abstract : In this Thesis a set of functional solid oxides for industrial applications have been addressed by first principles and thermodynamical modelling. More specificially, measurable quantities such as Gibbs free energy, geometry and electronic structure have been calculated and compared when possible with experimental data. READ MORE
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4. Density Functional Theory in Computational Materials Science
Abstract : The present thesis is concerned to the application of first-principles self-consistent total-energy calculations within the density functional theory on different topics in materials science. Crystallographic phase-transitions under high-pressure has been study for TiO2, FeI2, Fe3O4, Ti, the heavy alkali metals Cs and Rb, and C3N4. READ MORE
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5. Redox Reactions of NO and O2 in Iron Enzymes : A Density Functional Theory Study
Abstract : In the present thesis the density functional B3LYP has been used to study reactions of NO and O2 in redox active enzymes.Reduction of nitric oxide (NO) to nitrous oxide (N2O) is an important part in the bacterial energy conservation (denitrification). READ MORE
