Search for dissertations about: "Teoretisk kemi"
Showing result 21 - 25 of 528 swedish dissertations containing the words Teoretisk kemi.
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21. Theoretical Study on Chemical Structures and Stability of Molecules in Metallic Junctions
Abstract : In this thesis, we focus on the structural identification of the interface using surface enhanced Raman spectroscopy (SERS) and inelastic electron tunnelling scattering (IETS). Two different molecular junctions, namely gold/ trans-1,2-bis (4-pyridyl) ethylene/gold junction and gold/4,4'-bipyridine/gold junctions in various conditions were studied and the corresponding configurations were determined. READ MORE
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22. Development and Application of a First Principle Molecular Model for Solvent Effects
Abstract : A considerable part of chemistry in nature and industry, takes place in an environment of other molecules. Reactions, transitions, interactions or other chemical processes are almost always modified by the environment. READ MORE
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23. Quantum chemical studies of deposition and catalytic surface reactions
Abstract : Quantum chemical calculations have been used to model chemical reactions in epitaxial growth of silicon carbide by chemical vapor deposition (CVD) processes and to study heterogeneous catalytic reactions for methanol synthesis. CVD is a common method to produce high-quality materials and e.g. READ MORE
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24. Green Propellants
Abstract : To enable future environmentally friendly access to space by means of solid rocket propulsion a viable replacement to the hazardous ammonium perchlorate oxidizer is needed. Ammonium dinitramide (ADN) is one of few such compounds currently known. READ MORE
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25. Biomimetic Iron Complexes involved in Oxygenation and Chlorination : A Theoretical Study
Abstract : Biomimetic chemistry is directed towards the simulation of enzymatic reactivity with synthetic analogues. In this thesis a quantum chemical method has been employed to study the mechanism of highly reactive iron-oxo complexes involved in oxygenation and chlorination of organic substrates. READ MORE