Sökning: "NATURAL SCIENCES Chemistry Theoretical chemistry"
Visar resultat 16 - 20 av 563 avhandlingar innehållade orden NATURAL SCIENCES Chemistry Theoretical chemistry.
16. Unlocking the potential of a caged star: Thermoelectric quaternary clathrates
Sammanfattning : Heat losses are an inevitable consequence of any energy conversion process, dictated by the second law of thermodynamics. This not only leads to an eternal struggle, via the pursuit of maximal efficiency, it also undermines our efforts to solve the two issues that pose the most significant challenges to modern society: climate change and the worlds surging energy need. LÄS MER
17. Kinetics of Nanoparticle Catalysis from First Principles
Sammanfattning : Modern society depends heavily on heterogeneous catalysis, which creates strong economical and environmental incentives to improve catalyst efficiency. Heterogeneous catalysts are often realized as metal nanoparticles (NPs) supported on oxide surfaces, and catalysts are traditionally developed by trial and error approaches. LÄS MER
18. Chemical Properties of Oxidized Silver - A Density Functional Theory Study
Sammanfattning : .... LÄS MER
19. First Principles Calculations for NOx Reduction over Ag/Al2O3
Sammanfattning : .... LÄS MER
20. The Electronic Structure of Organic Molecular Materials : Theoretical and Spectroscopic Investigations
Sammanfattning : In the present thesis the electronic properties of two organic molecules were studied by means of density functional theory (DFT) in connection to their possible applications in organic photovoltaics and molecular spintronics respectively.The first analysed system is the C60 derivative PCBM extensively used in polymer solar cells for the charge separation process. LÄS MER
