The field of theoretical chemistry has provided undeniably useful insights about molecular systems that otherwise, through experiment, would not be obtainable. We are constantly developing new and improved methods to fill in the gaps about how various factors including the electronic structure can affect the chemistry seen experimentally. The goal of most quantum chemistry methods is to develop a method that is widely applicable, has low computational costs, but with as much accuracy as possible. Some of the most challenging systems in our field include those that are considered strongly correlated. Strong correlation is usually referring to the need for a large number of configurations to properly model the chemistry. These systems can not be solved exactly, thus various approximations must be made. A set of methods that take advantage of truncating only the unimportant configurations to solve these challenging systems are selected configuration interaction methods. Even though these selected CI methods can often provide accurate results, their general application is limited by memory bottlenecks. In 2020, our group developed the Tensor Product Selected Configuration Interaction (TPSCI) method to overcome these memory bottlenecks. We take advantage of the local character of these strongly correlated systems by doing a change of basis into tensor products, then do a selected CI algorithm in that basis. In this dissertation, we discuss how we have extended TPSCI to compute excited states. We first test on a set of polycyclic aromatic hydrocarbons that were previously studied with TPSCI. We find very high accuracy and dimension reduction as compared to state of the art selected CI approaches. We then validate TPSCI's ability to study the electronic structure involved in the singlet fission process in tetracene tetramer with extending analysis using a Bloch effective Hamiltonian. This effective Hamiltonian allows for intuitive analysis of the singlet fission process. We also show how accurate and interpretable TPSCI can be on an open-shell biradical transition bimetallic complex, in addition to, hexabenzocoronene that is not straightforward clustering due to the conjugated benzene rings. To alleviate the previous system size limitations, we recently implemented a Restricted Active Space Configuration Interaction as a local solver for clusters. We present novel results of using this new solver on a tetracene dimer. We comment on specific coupling strengths and show the electronic dynamics of our TPSCI effective Hamiltonian which support a CT-mediated mechanism for the tetracene dimer singlet fission. / Doctor of Philosophy / The field of theoretical chemistry has used some of the fundamental principles in quantum mechanics to study the electronic structure of molecular systems for many years. The power of computational resources has increased over the years, facilitating the increased complexity and accuracy of quantum chemistry methods. This dissertation lies in the realm of pushing past previous molecular system computational limits with rewarding accuracy and increased interpretability. We achieve these goals by taking advantage of the localized nature in most of our chemistry vocabulary by using tensor product methods. Tensor product methods are able to separate a large problem into smaller units to overcome previous system size limitations while maintaining the desired accuracy. The main method focused on in this dissertation is a tensor product method called Tensor Product Selected Configuration Interaction (TPSCI) established by our research group in 2020. This dissertation covers the required background information including basic terminology and previously developed methods then presents very recent and novel research using TPSCI. We first focus on extending TPSCI to excited states since excited states are extremely important for many photochemical processes, spectral analysis, and chemical sensing. We then test TPSCI on a spectrum of systems that range from very local character (separated molecular units) to bimetallics to very delocalized (carbon-based conjugation) chemistry. We find TPSCI is able to handle this variety of systems with very high accuracy and allows for very in-depth qualitative analysis. Finally, we present novel results incorporating an additional approximation in the local solver to further extend TPSCI's applicability. To test this new local solver, we focus on a process called singlet fission which is promising to help overcome solar cell efficiency limits. We are able to match previously reported results for the tetracene dimer which supports the use of TPSCI to study larger singlet fission systems in future work. With the work presented in this dissertation, we have aimed to highlight the potential utility of TPSCI, motivating further developments and research in this direction.

This research examines the relationships between land use and surface water quality trends in Virginia. Data from 168 surface water quality monitoring stations throughout Virginia were analyzed for trends for the period of 1978 to 1995. Water-quality data available at these stations included dissolved oxygen saturation (DO), biochemical oxygen demand (BOD), pH, total residue (TR), non-filterable residue (NFR), nitrate-nitrite nitrogen (NN), total Kjeldahl nitrogen (TKN), total phosphorus (TP), and fecal coliform (FC). A seasonal Kendall analysis was used to determine trends for each water-quality parameter at each station; this analysis produced an indicator (Kendall's tau) of improving or declining water quality. Median values for each water-quality variable were also determined at the monitoring stations. Virginia land use was determined from the USGS Land Use Land Cover (LULC) data (1970s) and the Multi-resolution Land Characteristics (MRLC) data (1990s). Land-use variables included urban, forest, pasture, cropland, total agriculture, and urban change. These six variables were correlated with Kendall's tau to determine if relationships exist between water-quality trends and land use. Water-quality medians and land use were also correlated. In general, highly forested watersheds in Virginia were associated with improving water quality over the 1978 to 1995 study period. These watersheds were also commonly associated with better water quality as measured by the water-quality medians. Watersheds with less agricultural land tended to be associated with improving water quality. Better water quality, as measured by the water-quality medians, was generally associated with watersheds possessing fewer urban acres. There were few significant relationships between water-quality medians and agricultural variables. / Master of Science

A rotor immersed in a thick turbulent boundary layer produces unsteady loading on the blades which generates unwanted noise and vibration. Two point velocity fluctuations were measured in detail to determine the full four-dimensional correlation function of a boundary layer generated over a smooth wall in the Virginia Tech Stability Wind Tunnel. The correlation function reveals anisotropy in the flow dominated by a large scale correlation structure elongated in the streamwise direction and inclined relative to the wall. This correlation function was then evaluated in the blade frame of reference of an idealized 10 bladed rotor partially immersed in the flow. Blade to blade upwash coherence shows significant asymmetry which is a direct result of the anisotropy of the flow. Using a newly developed theory, the correlation function was used to predict the far-field radiated noise from the rotor at various operating and flow conditions. Predictions show the sound field is dominated by the effects of "haystacking" which is further increased with the inclusion of the presence of the wall. Directivity predictions suggest the far-field sound field acts like a monopole/dipole combination. / Master of Science

No / A printed crescent-shaped monopole MIMO antenna is presented for handheld wireless communication devices. The mutual coupling between the two antenna elements can be minimised by implementing a I-shaped common radiator. Both the simulated and measured results agree that the antenna covers the operating frequency band from 1.6 to 2.8 GHz with the return loss and isolation better than 10 dB and 14 dB respectively. To further verifying the MIMO characteristic including far-field, gain, radiation efficiency, channel capacity loss and envelope correlation, the results confirm that the antenna can operate effectively in a rich multipath environment.

Une cyberattaque est considérée comme multi-étapes si elle est composée d’au moins deux actions différentes. L’objectif principal de cette thèse est aider l’analyste de sécurité dans la création de modèles de détection à partir d’un ensemble de cas alternatifs d’attaques multi-étapes. Pour répondre à cet objectif, nous présentons quattre contributions de recherche. D’abord, nous avons réalisé la première bibliographie systématique sur la détection d’attaques multi-étapes. Une des conclusions de cette bibliographie est la manque de méthodes pour confirmer les hypothèses formulées par l’analyste de sécurité pendant l’investigation des attaques multi-étapes passées. Ça nous conduit à la deuxième de nos contributions, le graphe des scénarios d’attaques abstrait ou AASG. Dans un AASG, les propositions alternatives sur les étapes fondamentales d’une attaque sont répresentées comme des branches pour être évaluées avec l’arrivée de nouveaux événements. Pour cette évaluation, nous proposons deux modèles, Morwilog et Bidimac, qui font de la détection au même temps que l’identification des hypothèses correctes. L’évaluation des résultats par l’analyste permet l’évolution des modèles.Finalement, nous proposons un modèle pour l’investigation visuel des scénarios d’attaques sur des événements non traités. Ce modèle, qui s’appelle SimSC, est basé sur la similarité entre les adresses IP, en prenant en compte la distance temporelle entre les événements. / A cyberattack is considered as multi-step if it is composed of at least two distinct actions. The main goal of this thesis is to help the security analyst in the creation of detection models from a set of alternative multi-step attack cases. To meet this goal, we present four research contributions. First of all, we have conducted the first systematic survey about multi-step attack detection. One of the conclusions of this survey is the lack of methods to confirm the hypotheses formulated by the security analyst during the investigation of past multi-step attacks. This leads us to the second of our contributions, the Abstract Attack Scenario Graph or AASG. In an AASG, the alternative proposals about the fundamental steps in an attack are represented as branches to be evaluated on new incoming events. For this evaluation, we propose two models, Morwilog and Bidimac, which perform detection and identification of correct hypotheses. The evaluation of the results by the analyst allows the evolution of the models. Finally, we propose a model for the visual investigation of attack scenarios in non-processed events. This model, called SimSC, is based on IP address similarity, considering the temporal distance between the events.

<p>This study investigates the most important reasons behind the rst-year students' decision to select University of the Western Cape (UWC) as higher education institution.<br /> These reasons were organized into a few factors for easy interpretation. The data to be analyzed for this project is a subsection of the data collected during the orientation period of 2008. During the orientation week of 2008, the questionnaires were completed on a voluntary basis by new rst-year students. All questionnaires were anonymously completed and therefore the data does not contain any information that could be linked to any individual. For the purpose of this study, only the black African and coloured students were considered. The other racial groups were not analyzed due to too small sample sizes. Questionnaires with missing information on the reasons for selecting UWC were not&nbsp / nalyzed. We ended up with a sample of size 600. The data were statistically analyzed, using descriptive statistics, bivariate analyses, factor analysis, coefficient of congruence and bootstrap factor analysis. The results indicated that the most important reasons aecting students to choose UWC were identied as good academic reputation, family member's advice, UWC graduates are successful and UWC graduates get good jobs. The least important reasons were found to be not accepted anywhere, parents / family members graduated from UWC, recruited by UWC and wanted to study near to home. The results also indicated that there were significant differences among students according to population groups, parent's monthly income and grade 12 average. Factor analysis of 12 variables yielded three extracted factors upon which student decisions were based. Similarities of these three factors were tested, and a high similarity among demographic characteristics and grade 12 average were found. Additional analyses were conducted to measure the accuracy of factor analyses models constructed using Spearman and Polychoric correlation matrices. The results indicated that both correlation matrices were&nbsp / nbiased, with higher variance and higher loadings when the Polychoric correlation matrix was used to construct a factor analysis model for categorical data.</p>

The overarching goal of this work is to address the design of next-generation, high torque density electrical machines through numerical optimization using an integrated thermal-electromagnetic design tool that accounts for advanced cooling technology. A parametric thermal model of electric machines was constructed and implemented using a finite difference approach incorporating an automated, self segmenting mesh generation. A novel advanced cooling technology is proposed to improve thermal transport in the machine by removing heat directly from the windings via heat exchangers located between the winding bundles. Direct winding heat exchange (DWHX) requires high convective transport and low pressure loss. The heat transfer to pressure drop tradeoff was addressed by developing empirically derived Nusselt number and friction factor correlations for micro-hydrofoil enhanced meso-channels. The parametric thermal model, advanced cooling technique, Nusselt number and friction factor correlations were combined with a parametric electromagnetic model for electric machines. The integrated thermal-electromagnetic model was then used in conjunction with particle swarm optimization to determine optimal conceptual designs. The Nusselt number correlation achieves an R² value of 0.99 with 95% of the data falling within ± 2.5% similarly the friction factor correlation achieves an R² value of 0.92 with 95% of the data falling within ± 10.2%. The integrated thermal-electromagnetic design tool, incorporating DWHX, generated an optimized 20 kW permanent magnet electric machine design achieving a torque density of 23.2 N-m/L based on total system volume.

<p>This study investigates the most important reasons behind the rst-year students' decision to select University of the Western Cape (UWC) as higher education institution.<br /> These reasons were organized into a few factors for easy interpretation. The data to be analyzed for this project is a subsection of the data collected during the orientation period of 2008. During the orientation week of 2008, the questionnaires were completed on a voluntary basis by new rst-year students. All questionnaires were anonymously completed and therefore the data does not contain any information that could be linked to any individual. For the purpose of this study, only the black African and coloured students were considered. The other racial groups were not analyzed due to too small sample sizes. Questionnaires with missing information on the reasons for selecting UWC were not&nbsp / nalyzed. We ended up with a sample of size 600. The data were statistically analyzed, using descriptive statistics, bivariate analyses, factor analysis, coefficient of congruence and bootstrap factor analysis. The results indicated that the most important reasons aecting students to choose UWC were identied as good academic reputation, family member's advice, UWC graduates are successful and UWC graduates get good jobs. The least important reasons were found to be not accepted anywhere, parents / family members graduated from UWC, recruited by UWC and wanted to study near to home. The results also indicated that there were significant differences among students according to population groups, parent's monthly income and grade 12 average. Factor analysis of 12 variables yielded three extracted factors upon which student decisions were based. Similarities of these three factors were tested, and a high similarity among demographic characteristics and grade 12 average were found. Additional analyses were conducted to measure the accuracy of factor analyses models constructed using Spearman and Polychoric correlation matrices. The results indicated that both correlation matrices were&nbsp / nbiased, with higher variance and higher loadings when the Polychoric correlation matrix was used to construct a factor analysis model for categorical data.</p>

Submitted by Joana Vieira (joana_cvieira@hotmail.com) on 2015-10-13T12:58:25Z No. of bitstreams: 1 FINAL REPORT JOANA VEIRA FGV.pdf: 3927213 bytes, checksum: a8f998809220a76b7f10b84fa630e2b0 (MD5) / Rejected by Ana Luiza Holme (ana.holme@fgv.br), reason: Joana, o numero das paginas deve contar a partir da capa, está certo mas só deve aparecer o numero a partir da introdução. fico a disposição. Ana Luiza Holme 3799-3492 on 2015-10-13T16:24:51Z (GMT) / Submitted by Joana Vieira (joana_cvieira@hotmail.com) on 2015-10-13T17:42:24Z No. of bitstreams: 1 FINAL REPORT JOANA VEIRA FGV.pdf: 3951971 bytes, checksum: 667456b57a07dda99ac9aeb852a0c8ee (MD5) / Approved for entry into archive by Ana Luiza Holme (ana.holme@fgv.br) on 2015-10-13T17:44:14Z (GMT) No. of bitstreams: 1 FINAL REPORT JOANA VEIRA FGV.pdf: 3951971 bytes, checksum: 667456b57a07dda99ac9aeb852a0c8ee (MD5) / Made available in DSpace on 2015-10-13T17:49:57Z (GMT). No. of bitstreams: 1 FINAL REPORT JOANA VEIRA FGV.pdf: 3951971 bytes, checksum: 667456b57a07dda99ac9aeb852a0c8ee (MD5) Previous issue date: 2015-09-25 / Taking into account previous research we could assume to be beneficial to diversify investments in emerging economies. We investigate in the paper International Portfolio Diversification: evidence from Emerging Markets if it still holds true, given the assumption of larger world markets integration. Our results suggest a wide spread positive time-varying correlations of emerging and developed markets. However, pair-wise cross-country correlations gave evidence that emerging markets have low integration with developed markets. Consequently, we evaluate out-of-sample performance of a portfolio with emerging equity countries, confirming the initial statement that it has a better a risk-adjusted performance over a purely developed markets portfolio.

The problem of the study was related to the asymptotic and relative efficiencies of the conventional biserial correlation coefficients and the two modified biserial correlation coefficients proposed by Brogden (1) and Lord-Clemans (2; 15). These were determined under some selected cutting points (p), and various sizes of samples (n) randomly drawn from the; simulated bivariate populations of four different shapes—normal, lognormal, double exponential, and the contaminated normal, and of various degrees in population parameter (p).