Search for dissertations about: "Density functional theory"
Showing result 6 - 10 of 610 swedish dissertations containing the words Density functional theory.
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6. 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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7. 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
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8. Van der Waals Interactions in Density Functional Theory
Abstract : Density functional theory is a very important method for calculating ground-state properties for atoms, molecules and solids. Albeit exact in principle, its implementation requires an approximation for the so-called exchange-correlation energy. READ MORE
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9. Density Functional Theory Applied to Materials for Spintronics
Abstract : The properties of dilute magnetic semiconductors have been studied by combined ab initio, Monte Carlo, and experimental techniques. This class of materials could be very important for future spintronic devices, that offer enriched functionality by making use of both the spin and the charge of the electrons. READ MORE
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10. Interactions of molecules and solids within the density-functional theory
Abstract : .... READ MORE
