Search for dissertations about: "model of computational chemistry"
Showing result 1 - 5 of 137 swedish dissertations containing the words model of computational chemistry.
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1. Pilicides and Curlicides : Design, synthesis, and evaluation of novel antibacterial agents targeting bacterial virulence
Abstract : New strategies are needed to counter the growing problem of bacterial resistance to antibiotics. One such strategy is to design compounds that target bacterial virulence, which could work separately or in concert with conventional bacteriostatic or bactericidal antibiotics. READ MORE
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2. Theoretical Studies of Natural Gas Hydrates and H-bonded Clusters and Crystals
Abstract : In this thesis H-bonded systems (natural gas hydrates, water clusters, and crystal ice) are studied by density functional theory (DFT) computations.Natural gas hydrates (NGHs) play an important role in energy and environmental fields: NGHs are considered as a promising backup energy resource in the near-future due to their tremendous carbon content; improper exploration of NGHs could induce geological disasters and aggravate the greenhouse effect. READ MORE
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3. Development and Application of Computational Methods in Antitubercular Drug Design : Identification of Novel Inhibitors of Ribonucleotide Reductase
Abstract : Tuberculosis kills approximately 1.7 million people each year around the world making it one of the most lethal infectious diseases. This thesis concerns the development of two computational tools that can support the early stages of drug discovery, and their use in an anti-tubercular drug discovery program. READ MORE
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4. Methane oxidation over palladium oxide. From electronic structure to catalytic conversion
Abstract : 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
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5. 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