Sökning: "crystal structure prediction"
Visar resultat 1 - 5 av 31 avhandlingar innehållade orden crystal structure prediction.
1. Structure Determination and Prediction of Zeolites : A Combined Study by Electron Diffraction, Powder X-Ray Diffraction and Database Mining
Sammanfattning : Zeolites are crystalline microporous aluminosilicates with well-defined cavities or channels of molecular dimensions. They are widely used for applications such as gas adsorption, gas storage, ion exchange and catalysis. The size of the pore opening allows zeolites to be categorized into small, medium, large and extra-large pore zeolites. LÄS MER
2. Crystal Polymorphism of Substituted Monocyclic Aromatics
Sammanfattning : .... LÄS MER
3. Structural, Kinetic and Thermodynamic Aspects of the Crystal Polymorphism of Substituted Monocyclic Aromatic Compounds
Sammanfattning : This work concerns the interrelationship between thermodynamic, kinetic and structural aspects of crystal polymorphism. It is both experimental and theoretical, and limited with respect to compounds to substituted monocyclic aromatics. LÄS MER
4. Energy Storage Materials: Insights From ab Initio Theory : Diffusion, Structure, Thermodynamics and Design
Sammanfattning : The development of science and technology have provided a lifestyle completely dependent on energy consumption. Devices such as computers and mobile phones are good examples of how our daily life depends on electric energy. LÄS MER
5. Metastable Alumina from Theory: Bulk, Surface, and Growth of κ-Al2O3
Sammanfattning : Aluminas are materials of high technological importance that show a fascinating structural flexibility, with a large amount of different phases (alpha, gamma, eta, delta, kappa, chi, ...) and phase transitions at relatively high temperatures. LÄS MER