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Showing result 1 - 5 of 9 swedish dissertations matching the above criteria.
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1. The spin degeneracy problem in self-consistent field methods
Abstract : .... READ MORE
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2. Theoretical Photochemistry : Halogenated Arenes, Phytochromobilin, Ru(II)polypyridyl complexes and 6-4 photoadducts
Abstract : This thesis presents Quantum Chemical calculations on the Photochemistry of Halogenated benzenes, Phytochromobilin, Ruthenium Polypyridyl complexes and 6-4 photoadducts in DNA. The work is focused on improving the understanding of a number of experimentally observed photochemical processes in these systems. READ MORE
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3. Lowcoordinated Silicon and Hypercoordinated Carbon : Structure and Stability of Silicon Analogs of Alkenes and Carbon Analogs of Silicates
Abstract : Quantum chemical studies on lowcoordinated group 14-16 compounds have been performed. This thesis focuses particularly on silenes influenced by reverse Siδ-=Cδ+ bond polarization. Hypercoordinated carbon compounds are also studied. READ MORE
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4. Quantum Chemical Calculations on ESR, Core Excitations, and Isotope Effects in Molecular Systems
Abstract : In this thesis, quantum chemical calculations are undertaken mostly in order to interpret experimental results, but also to learn about computational techniques, their performance and their limitations. In paper I, the ionization-cleavage process of alkenes is investigated and two pathways are followed, one of initial cleavage and subsequent ionization and on the opposite, the other one of initial ionization and subsequent cleavage. READ MORE
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5. Modelling Chemical Reactions : Theoretical Investigations of Organic Rearrangement Reactions
Abstract : Chemical reactions are ubiquitous and very important for life and many other processes taking place on earth. In both theoretical and experimental studies of reactivity a transition state is often used to rationalise the outcome of such studies. READ MORE