Search for dissertations about: "Kemi med inriktning mot teoretisk kemi"
Showing result 1 - 5 of 13 swedish dissertations containing the words Kemi med inriktning mot teoretisk kemi.
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1. Influence of Aromaticity on Excited State Structure, Reactivity and Properties
Abstract : This thesis describes work that could help development of new photochemical reactions and light-absorbing materials. Focus is on the chemical concept "aromaticity" which is a proven conceptual tool in developing thermal chemical reactions. It is here shown that aromaticity is also valuable for photochemistry. READ MORE
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2. Linear models for multiscale materials simulations : Towards a seamless linking of electronic and atomistic models for complex metal oxides
Abstract : Multiscale modelling approaches, connecting data from electronic structure calculations all the way towards engineering continuum models, have become an important ingredient in modern materials science. Materials modelling in a broader sense is already amply used to address complex chemical problems in academic science, but also in many industrial sectors. READ MORE
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3. Extending the Reach of Accurate Wavefunction Methods
Abstract : Multiconfigurational quantum chemistry methods, and especially the multiconfigurational self-consistent field (MCSCF) and multireference perturbation theory (MRPT2), are powerful tools, particularly suited to the accurate modeling of photochemical processes and transition metal catalysis. However, they are limited by their high computational cost compared to other methods, especially density functional theory. READ MORE
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4. MATTER-ANTIMATTER INTERACTIONS : The hydrogen-antihydrogen system and antiproton-matter interactions
Abstract : Ever since antiparticles were discovered their nature has been something of a mystery. They were postulated to be identical to regular particles except for having opposite charge, but this would imply that an equal amount of antiparticles and particles should have been created at the beginning of time. READ MORE
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5. Tailoring Fluorescent Probes for Organelle-Specific Imaging and Sensing
Abstract : Exploring and visualizing biological and pathological processes in living cells are useful for both fundamental research and applications. An understanding on the molecular level for these processes with focus on tracking biomarkers, collecting information about their surroundings, and uncovering essential molecular pathways and functions in live cells are of vital interest for cell biological study and clinical diagnosis application. READ MORE
