Sökning: "DENSITY-FUNCTIONAL THEORY"
Visar resultat 6 - 10 av 586 avhandlingar innehållade orden DENSITY-FUNCTIONAL THEORY.
6. Redox Reactions of NO and O2 in Iron Enzymes : A Density Functional Theory Study
Sammanfattning : 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). LÄS MER
7. Van der Waals Interactions in Density Functional Theory
Sammanfattning : 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. LÄS MER
8. Density Functional Theory Applied to Materials for Spintronics
Sammanfattning : 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. LÄS MER
9. Interactions of molecules and solids within the density-functional theory
Sammanfattning : .... LÄS MER
10. Atomistic modelling of functional solid oxides for industrial applications : Density Functional Theory, hybrid functional and GW-based studies
Sammanfattning : 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. LÄS MER
