Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 927 for “"dft"”.
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Generalized DFT: extensions in communications
Discrete Fourier Transform (DFT) is a restricted version of Generalized DFT (GDFT) which offers a very limited number of sets to be used in a multicarrier communication system. In contrast, as an extension on Discrete Fourier Transform (DFT) from the linear phase to non-linear phase, the proposed …
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DFT calculations for cadmium telluride (CdTe)
… tool that uses Density Functional Theory (DFT) for atomistic-scale modelling of nanostructures. In this work, QuantumATK was used to predict the structural properties of bulk CdTe. Different exchange-correlation (XC) functionals were used to perform the calculations. Firstly, the crystal …
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Fast algorithms for DFT and convolution
In this thesis, a detailed analysis of sufficient conditions for existence of unique multidimensional linear and multidimensional non-linear Index map has been presented, along with a new Index representation. The recent Ideas of converting Discrete Fourier Transform to convolution and Implementing …
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ATPG and DFT Algorithms for Delay Fault Testing
… Generation (ATPG) and Design-for-testability (DFT) algorithms for delay testing. In the dissertation, two algorithms are first proposed for computing and applying transition test patterns using stuck-at test vectors, thus avoiding the need for a transition fault test generator. The experimental …
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Weak interactions and excited states from Coulomb-attenuated DFT
Density functional theory (DFT) is currently the most widely applied electronic structure theory in Chemistry. It is favoured for its computational efficiency, coupled with good accuracy. Although formally exact, approximations are required when practically applied. In the Kohn-Sham formalism, …
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Sulphur dioxide oxidation mechanism on Pt surfaces : a DFT study
… a Pt surface. Through density functional theory (DFT) analysis, it is observed that the adsorption of H2O on the Pt surface is significantly influenced by the presence of pre-adsorbed SO2, both in terms of adsorption energy and adsorption geometry. In addition, when comparing the influence of …
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Waste to an Asset, H2S to Hydrogen: A DFT Study
… metal sulfides using Density Functional Theory (DFT) calculations. We demonstrate why RuO2 has been widely reported as an active H2SOR catalyst. We also show that metal oxides are susceptible to sulfur poisoning, which makes their long-term commercial operation challenging. By including surface …
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MAX phases as an electrocatalyst support material: a DFT study
… investigated using density functional theory (DFT) in this thesis to determine their properties. The density of states show that they are electrically conductive, with a continuous band over the Fermi level primarily from the Ti d orbital. Calculating the Boltzmann transport properties, yielded …
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Perovskite interfaces with protective zinc compounds – DFT computation and related experiments
Perovskite nanocrystals exhibit excellent PLQY close to unity. However, they degrade rapidly upon environmental exposure without a protective coating. Many studies have focused on core-shell structural strategies to enhance their stability, but the interfacial interactions between soft perovskite …
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DFT Studies of the Organocatalytic Aldol Reaction and a Frustrated Lewis Pair
… and in particular the density functional theory (DFT) study of the organocatalytic α-chlorination-aldol reaction and the chiral backbone Frustrated Lewis Pair (FLP) system served as a valuable tool for experimental purposes. This thesis describes methods to consider different transition states of …
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DFT modelling on the effect of manganese in cobalt-based FT-catalysts
… the promotional effect of Mn, suitable DFT-based MnOx models were devised on the basis of their formation under Fischer-Tropsch conditions. These were modelled on the Co(111) surface owing to it being amongst the densest surface planes of cobalt. Thermodynamically, the OMn and O2Mn …
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Experimental Adsorption and Reaction Studies on Transition Metal Oxides Compared to DFT Simulations
… with complimentary density functional theory (DFT) simulations was conducted. TPD reveals a primary CO desorption signal at 130 K from MnO(100) in the low coverage limit giving an adsorption energy of -35.6 ±2.1 kJ/mol on terrace sites. PBE+U gives a more reasonable structural result than PBE, …
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AB INITIO and DFT computational study of Myristinin A and A structurally- related molecule
The computational study of biologically active molecules is particularly important for drug development because it provides crucial information about the properties of a molecule, which determine its biological activities. The current work considers the results of a computational study of …
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DFT study of doped and functionalized fullerene based materials for lithium-ion battery applications
… in increasing the redox potential of C60. Using DFT, we have quantitatively explored whether doping and functionalization have synergistic effect. The correlation between electronic properties and redox potentials of doped and functionalized C60 based materials has been investigated so as to be …
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DFT insight into the oxygen reduction reaction (ORR) on the Pt₃Co(111) surface
… present study, the Density Functional Theory (DFT) technique is used to gain fundamental insight into the ORR on the Pt₃Co(111) surface. The calculations have been performed using the plane wave based code, the Vienna ab-initio Simulation Package (VASP). DFT spin-polarized calculations, …
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Reaction pathways for the formation of hydrogen peroxide in fuel cells : a DFT study
The world's dependency on fossil fuel will come to an end in the near future due to depletion of natural resources. Thus, research into alternative energy carriers becomes imperative. Furthermore, the use of fossil fuels is associated with environmental problems, which might be minimised by using …
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