Search for dissertations about: "computational chemistry"
Showing result 1 - 5 of 284 swedish dissertations containing the words computational chemistry.
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1. Computational Studies of Chemical Interactions: Molecules, Surfaces and Copper Corrosion
Abstract : 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. 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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3. Computational Methods in Medicinal Chemistry : Mechanistic Investigations and Virtual Screening Development
Abstract : 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. 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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5. 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
