Search for dissertations about: "quantum mechanical calculations"
Showing result 1 - 5 of 82 swedish dissertations containing the words quantum mechanical calculations.
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1. Quantum Mechanical Calculations of Thermoelectrical Polymers and Organic Molecules
Abstract : The subject of the present licentiate thesis is density functional theorybased electronic structure calculations of organic thermoelectric materials and novel organic molecules. We used the Car-Parrinello molecular dynamics method in order to investigate the electronic structure of “green energy” and “greenchemistry” compounds. READ MORE
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2. Quantum Mechanical Studies of Electron Transport Processes Including Superconductivity
Abstract : Processes of electron transfer, charge and spin localization, and electron pair transfer have been studied on the basis of the Marcus model and with the help of accurate quantum chemical calculations. A vibrational model, based on the corrections to the Born-Oppenheimerapproximation, which applies in the case of a vanishing barrier in the Marcus model, has been proposed. READ MORE
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3. Quantum electronic transport in low-dimensional semiconductors
Abstract : Electronic transport is studied at low temperatures in two-dimensional electron gases (2DEGs) and in mesoscopic semiconductor microstructures. The method of microwave-detection of the Shubnikov-de Haas effect for the contact-free characterisation of transport properties of 2DEGs is explored using both magnetic-field modulation and light-induced carrier modulation. READ MORE
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4. Electronic and Photonic Quantum Devices
Abstract : In this thesis various subjects at the crossroads of quantummechanics and device physics are treated, spanning from afundamental study on quantum measurements to fabricationtechniques of controlling gates for nanoelectroniccomponents.Electron waveguide components, i.e. READ MORE
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5. Combined Quantum Mechanical and Molecular Dynamics study of paramagnetic complexes : Towards an understanding of electronic spin relaxation
Abstract : The prime objectives of contrast agents in Magnetic Resonance Imaging (MRI) is to accelerate the relaxation rate of the solvent water protons in the surrounding tissue. Paramagnetic relaxation originates from dipole-dipole interactions between the nuclear spins and the fluctuating magnetic field induced by unpaired electrons. READ MORE