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Methods for extracting chemical information from large-scale quantum mechanical calculations with localised orbitalsLee, Louis Pershung January 2014 (has links)
No description available.
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182 |
Spectroscopic studies of covalently-linked functional units in pi-conjugated systemsJohnson, Kerr Francis January 2014 (has links)
No description available.
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183 |
Correlating molecular structure with linear and nonlinear optical properties in organic materialsLin, Tze-Chia January 2014 (has links)
No description available.
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Magnetic microcarriers for a suspension assay technologyVyas, Kunal Narenda January 2014 (has links)
No description available.
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Collective osmotic shock in ordered materialsZavala Rivera, Paul January 2014 (has links)
No description available.
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186 |
First principles interatomic potential for tungsten based on Gaussian process regressionSzlachta, Wojciech Jerzy January 2014 (has links)
No description available.
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187 |
Quantitative modelling of intra- and inter-cellular processes in bacteriaGrant, Matthew Andrew Allan January 2014 (has links)
No description available.
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Singlet exciton fission in unconventional systemsMusser, Andrew January 2014 (has links)
No description available.
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A Hartree-Fock approach to atomic Bose-Einstein condensatesBevan, Stephen January 2014 (has links)
A Hartree-Fock approach is used to approximate the equilibrium and dynamic properties of an ultra-cold Bose gas in various potentials. The required set of single-particle wave functions and energies are derived using a technique that relies on the Bogoliubov inequality. Furthermore, both the ground and excited states are determined by a single Hamiltonian, hence enabling the use of variational principles to locate the natural frequencies. The example systems are all one-dimensional: a harmonic trap, and a ring-trap with and without a periodic potential superimposed. The natural frequencies are shown to have a weak dependence on temperature, whereas the influence of the interaction strength can be significant.
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Characterisation of solution-processable organic light emitting diodesGriffiths, Gareth Christopher January 2014 (has links)
A range of new materials for organic light emitting diodes (OLEDs) synthesised in the Department of Chemistry at Durham University have been characterised and electroluminescent devices containing these materials have been optimised. High triplet oxadiazole based electron transport materials were tested in devices blended with the host material poly(9-vinylcarbazole) (PVK). The materials exhibit comparable performance to standard OXD-7 in electrophosphorescent devices, while emission from exciplex devices indicate the new materials have higher LUMO energies than OXD-7. Single layer devices containing new sky-blue iridium(III) emitters were optimised. The improved solubility of these emitters over FIrpic, the standard sky-blue emitter, resulted in improved device efficiency and brightness due to reduced aggregation, concentration quenching and self absorption in film, and higher radiative yield. Derivatives of these new emitters, with emission shifted towards a deeper blue, were characterised. Increased trapping by the PVK host led to a reduction in the device efficiency for these materials. Two series of iridium(III) emitters with emission tuned from green to red by systematically substituted electron withdrawing or donating groups were characterised. Photophysical properties of these emitters, including the solvatochromic shift of photoluminescence spectra, correlate with theoretical values of the molecular dipole moment, thus linking changes in chemical structure with device performance. Finally, white electroluminescence was demonstrated from single copolymers exhibiting broadened blue-green intramolecular charge transfer emission due to the interaction of fluorene (F) and dibenzothiophene-S,S-dioxide (S) units. Single layer and multilayer devices were optimised, and white emission with good spectral coverage and CIE coordinates of (0.35, 0.39) was achieved with the F/S copolymer. The emission colour varies significantly with emissive layer thickness and applied voltage. Addition of a thermally evaporated electron transport layer resulted in improvement in both device efficiency and colour stability.
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