Sökning: "density functional theory"
Visar resultat 6 - 10 av 611 avhandlingar innehållade orden density functional theory.
6. Density Functional Theory in Computational Materials Science
Sammanfattning : 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. LÄS MER
7. 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
8. 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
9. 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
10. Interactions of molecules and solids within the density-functional theory
Sammanfattning : .... LÄS MER
