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Showing result 1 - 5 of 66 swedish dissertations matching the above criteria.
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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. New Approaches to Large-Scale Electronic Structure Calculations
Abstract : Recent years have witnessed a growing interest of the scientific community for the use of ab initio and density functional theory methods in theoretical studies of molecules containing many atoms. However, the `scaling wall' of some of the most accurate of such methods is often an obstacle for their applicability to systems of real-life interest, e. READ MORE
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3. Interactions in aqueous salt solutions : Atomistic modelling versus experiment
Abstract : The research in this thesis investigates how atoms and molecules constituting aqueous salt solutions interact using computational approaches, namely Monte Carlo simulations and molecular dynamics simulations. In the first paper, an atomistic model was developed for aqueous solutions of sodium thiocyanate and potassium thiocyanate (NaSCN and KSCN). READ MORE
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4. Modeling of inorganic ions in aqueous solution
Abstract : Essentially all chemical processes and reactions occurring in the environment take place in the presence of ions. In water, ions set the conditions for how other dissolved particles interact. Ions are also directly involved in chemical reactions affecting the climate such as ozone depletion. READ MORE
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5. Computational protein crystallography : How to get the most out of your data
Abstract : It is important to obtain accurate three dimensional structures of molecules and proteins to understand and predict their function and behaviour. X-ray crystallography is the major technique to determine three dimensional structures of proteins. READ MORE
