Sökning: "täthetsfunktionalteori"
Visar resultat 1 - 5 av 21 avhandlingar innehållade ordet täthetsfunktionalteori.
1. Theoretical and Computational Studies on the Physics of Applied Magnetism : Magnetocrystalline Anisotropy of Transition Metal Magnets and Magnetic Effects in Elastic Electron Scattering
Sammanfattning : In this thesis, two selected topics in magnetism are studied using theoretical modelling and computational methods. The first of these is the magnetocrystalline anisotropy energy (MAE) of transition metal based magnets. In particular, ways of finding 3d transition metal based materials with large MAE are considered. LÄS MER
2. In pursuit of next generation photovoltaics : An electronic structure study of emerging solar cell materials
Sammanfattning : The development of a new generation of photovoltaic technologies is an important task in order to increase the production of clean energy. Perovskite solar cells, with an exceptionally rapid development over the last decade, have transformed into perhaps the most promising candidate to provide a low-cost alternative to conventional cells. LÄS MER
3. Computational Studies of Chemical Interactions: Molecules, Surfaces and Copper Corrosion
Sammanfattning : The chemical bond – a corner stone in science and a prerequisite for life – is the focus of this thesis. Fundamental and applied aspects of chemical bonding are covered including the development of new computational methods for the characterization and rationalization of chemical interactions. LÄS MER
4. Theoretical and Experimental Studies of Electrode and Electrolyte Processes in Industrial Electrosynthesis
Sammanfattning : Heterogeneous electrocatalysis is the usage of solid materials to decrease the amount of energy needed to produce chemicals using electricity. It is of core importance for modern life, as it enables production of chemicals, such as chlorine gas and sodium chlorate, needed for e.g. materials and pharmaceuticals production. LÄS MER
5. Photophysics and Photochemistry of Iron Carbene Complexes
Sammanfattning : Nature captures sunlight via light-absorbing molecules.Similarly, photosensitisers are used in applications of solar cells and artificial photosynthesis to absorb sunlight, and transfer the excited electron. LÄS MER