Search for dissertations about: "computational chemistry"
Showing result 11 - 15 of 334 swedish dissertations containing the words computational chemistry.
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11. Improving Tröger's Base Chemistry : Developing the Chemistry of Tröger's base
Abstract : The Tröger’s base framework has been implemented in two different receptors. The first of these receptors, incorporating two 18-crown-6 moities, was used as a host in a binding study together with a sieries of bisammonium salts that yielded different binding constants that were then used as a benchmark to compare different computational methods (Molecular Mechanics (MM) and Density Functional Theory (DFT)) in predicting the correct results where the MM methods proved more effective. READ MORE
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12. Modern Computational Physical Chemistry : An Introduction to Biomolecular Radiation Damage and Phototoxicity
Abstract : The realm of molecular physical chemistry ranges from the structure of matter and the fundamental atomic and molecular interactions to the macroscopic properties and processes arising from the average microscopic behaviour.Herein, the conventional electrodic problem is recast into the simpler molecular problem of finding the electrochemical, real chemical, and chemical potentials of the species involved in redox half-reactions. READ MORE
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13. Kinetics of Nanoparticle Catalysis from First Principles
Abstract : 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. READ MORE
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14. Low temperature CO oxidation over Pt/CeO2
Abstract : The oxidation of CO to CO2 is a widely studied reaction not only for its practical applications but also for its apparent simplicity. CO oxidation is, in fact, often used as a model reaction for other oxidation reactions. READ MORE
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15. Unlocking the potential of a caged star: Thermoelectric quaternary clathrates
Abstract : 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. READ MORE
