Search for dissertations about: "computational chemistry"
Showing result 1 - 5 of 281 swedish dissertations containing the words computational chemistry.
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1. Computational Studies of Chemical Interactions: Molecules, Surfaces and Copper Corrosion
University dissertation from Stockholm : KTH Royal Institute of TechnologyAbstract : The chemical bond – a corner stone in science and a prerequisite for life – is the focus of this thesis. Fundamental and applied aspects of chemical bonding are covered including the development of new computational methods for the characterization and rationalization of chemical interactions. READ MORE
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2. Partial methane oxidation from electronic structure calculations
University dissertation from ; Chalmers tekniska högskola; GothenburgAbstract : Investigating catalytic reactions with computational methods is a powerful approach to understand fundamental aspects of catalytic reactions and find ways to guide catalytic design. Partial methane oxidation is one example of a reaction with intriguing challenges, where a detailed atomistic approach may help to unravel the bottlenecks of this, as of yet, inefficient reaction. READ MORE
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3. Computational Methods in Medicinal Chemistry Mechanistic Investigations and Virtual Screening Development
University dissertation from Uppsala : Acta Universitatis UpsaliensisAbstract : Computational methods have become an integral part of drug development and can help bring new and better drugs to the market faster. The process of predicting the biological activity of large compound collections is known as virtual screening, and has been instrumental in the development of several drugs today in the market. READ MORE
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4. Reactions of aqueous radiolysis products with oxide surfaces An experimental and DFT study
University dissertation from Stockholm : KTH Royal Institute of TechnologyAbstract : The reactions between aqueous radiolysis products and oxide surfaces are important in nuclear technology in many ways. In solid-liquid systems, they affect (and at the same time are dependent on) both the solution chemistry and the stability of materials under the influence of ionizing radiation. READ MORE
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5. Methane oxidation over palladium oxide. From electronic structure to catalytic conversion
University dissertation from ; Chalmers tekniska högskola; GothenburgAbstract : Understanding how catalysts work down to the atomic level can provide ways to improve chemical processes on which our contemporary economy is heavily reliant. The oxidation of methane is one such example, which is important from an environmental point of view. READ MORE
