A geração e o uso dos mapas de ambiente de rádio (REM - Radio Environment Map) em sistemas de comunicações sem fio vêm sendo alvo de pesquisas recentes na literatura científica. Dentre as possíveis aplicações, o REM fornece informações importantes para os processos de predição e otimização de cobertura em sistemas de comunicações sem fio, pois é baseado em medidas coletadas diretamente da rede. Neste contexto, a geração do REM depende do processamento das medidas e suas localizações para a construção dos mapas, por meio de predições espaciais. Entretanto, a incerteza de localização das medidas coletadas pode degradar a acurácia das predições de forma significativa e, consequentemente, impactar as posteriores decições baseadas no REM. Este trabalho aborda o problema de geração do REM de forma mais realística, formulando um modelo de predição espacial que introduz erros de localização no ambiente de rádio de um sistema de comunicação sem fio. As investigações mostram que os impactos provocados pela incerteza de localização na geração do REM são significativos, especialmente nas técnicas de estimação utilizadas para a aprendizagem de parâmetros do modelo de predição espacial. Com isso, uma técnica de predição espacial é proposta e utiliza ferramentas da área geoestatística para superar os efeitos negativos causados pela incerteza de localização nas medidas. Simulações computacionais são desenvolvidas para a avaliação de desempenho das principais técnicas de predição no contexto de geração do REM, considerando o problema da incerteza de localização. Os resultados de simulação da técnica proposta são promissores e mostram que levar em conta a distribuição estatística dos erros de localização pode resultar em predições com maior acurácia para a geração do REM. A influência de diferentes aspectos da modelagem do ambiente de rádio também é analisada e reforçam a ideia de que a aprendizagem de parâmetros do ambiente de rádio tem um papel importante na acurácia das predições espaciais, que são fundamentais para a geração confiável do REM. Finalmente, um estudo experimental do REM é realizado por meio de uma campanha de medidas, permitindo explorar o desempenho dos algoritmos de aprendizagem de parâmetros e predições desenvolvidos neste trabalho. / The generation and use of radio environment maps (REM) in wireless systems has been the subject of recent research in the scientific literature. Among the possible applications, the REM provides important information for the coverage predicfition and optimization processes in wireless systems, since it is based on measurements collected directly on the network. In this context, the REM generation process depends on the processing of the measurements and their locations for the construction of the maps through spatial predictions. However, the location uncertainty related to the measurements collected can signicantly degrade the accuracy of the spatial predictions and, consequently, impact the decisions based on REM. This work addresses the problem of the REM generation in a more realistic way, through the formulation of a spatial prediction model that introduces location errors in the radio environment of a wireless communication system. The investigations show that the impacts of the location uncertainty on the REM generation are significant, especially in the estimation techniques used to learn the parameters of the spatial prediction model. Thus, a spatial prediction technique is proposed, based on geostatistical tools, to overcome the negative effects caused by the location uncertainty of the REM measurements. Computational simulations are developed for the performance evaluation of the main prediction techniques in the context of REM generation, considering the problem of location uncertainty. The simulation results of the proposed technique are promising and show that taking into account the statistical distribution of location errors can result in more accurate predictions for the REM generation process. The influence of different aspects of the radio environment modeling is also analyzed and reinforce the idea that the learning of radio environment parameters plays an important role in the accuracy of spatial predictions, which are fundamental for the reliable REM generation. Finally, an experimental study is carried out through a measurement campaign with the purpose of generating the REM in practice and to explore the performance of the learning and prediction algorithms developed in this work.

Modelos bastante utilizados atualmente no apreçamento de derivativos de taxas de juros realizam, muitas vezes, premissas excessivamente restritivas com relação à volatilidade da série do ativo objeto. O método de Black and Scholes e o de Vasicek, por exemplo, consideram a variância da série como constante no tempo e entre as diferentes maturidades, suposição que pode não ser a mais adequada para todos os casos. Assim, entre as técnicas alternativas de modelagem da volatilidade que vêm sendo estudadas, destacam-se as regressões por kernel. Discutimos neste trabalho a modelagem não paramétrica por meio da referida técnica e posterior apreçamento das opções em um modelo HJM Gaussiano. Analisamos diferentes especificações possíveis para a estimação não paramétrica da função de volatilidade através de simulações de Monte Carlo para o apreçamento de opções sobre títulos zero cupom, e realizamos um estudo empírico utilizando a metodologia proposta para o apreçamento de opções sobre IDI no mercado brasileiro. Um dos principais resultados encontrados é o bom ajuste da metodologia proposta no apreçamento de opções sobre títulos zero cupom. / Many models which have been recently used for derivatives pricing make restrictive assumptions about the volatility of the underlying object. Black-Scholes and Vasicek models, for instance, consider the volatility of the series as constant throughout time and maturity, an assumption that might not be the most appropriate for all cases. In this context, kernel regressions are important technics which have been researched recently. We discuss in this framework nonparametric modeling using the aforementioned technic and posterior option pricing using a Gaussian HJM model. We analyze different specifications for the nonparametric estimation of the volatility function using Monte Carlo simulations for the pricing of options on zero coupon bonds and conduct an empirical study using the proposed methodology for the pricing of options on the Interbank Deposit Index (IDI) in the Brazilian market. One of our main results is the good adjustment of the proposed methodology on the pricing of options on zero coupon bonds.

Os modelos geoestatísticos bivariados denem funções aleatórias para dois processos estocásticos com localizações espaciais conhecidas. Pode-se adotar a suposição da existência de um campo aleatório gaussiano latente para cada variável aleatória. A suposição de gaussianidade do processo latente é conveniente para inferências sobre parâmetros do modelo e para obtenção de predições espaciais, uma vez que a distribuição de probabilidade conjunta para um conjunto de pontos do processo latente é também gaussiana. A matriz de covariância dessa distribuição deve ser positiva denida e possuir a estrutura de variabilidade espacial entre e dentre os atributos. Gelfand et al. (2004) e Diggle e Ribeiro Jr. (2007) propuseram estratégias para estruturar essa matriz, porém não existem muitos relatos sobre o uso e avaliações comparativas entre essas abordagens. Neste trabalho foi conduzido um estudo de simulação de modelos geoestatísticos bivariados em conjunto com estimação por máxima verossimilhança e krigagem ordinária, sob diferentes congurações amostrais de localizações espaciais. Também foram utilizados dados provenientes da análise de solo de uma propriedade agrícola com 51,8ha de área, onde foram amostradas 67 localizações georeferenciadas. Foram utilizados os valores mensurados de pH e da saturação por bases do solo, que foram submetidas à análise descritiva espacial, modelagens geoestatísticas univariadas, bivariadas e predições espaciais. Para vericar vantagens quanto à adoção de modelos univariados ou bivariados, a amostra da saturação por bases, que possui coleta mais dispendiosa, foi dividida em uma subamostra de modelagem e uma subamostra de controle. A primeira foi utilizada para fazer a modelagem geoestatística e a segunda foi utilizada para comparar as precisões das predições espaciais nas localizações omitidas no processo de modelagem. / Bivariate geostatistical models dene random functions for two stochastic processes with known spatial locations. Existence of a Gaussian random elds can be assumed for each latent random variable. This Gaussianity assumption for the latent process is a convenient one for the inferences on the model parameters and for spatial predictions once the joint distribution for a set of points is multivariate normal. The covariance matrix of this distribution should be positivede nite and to have the spatial variability structure between and among the attributes. Gelfand et al. (2004) and Diggle e Ribeiro Jr. (2007) suggested strategies for structuring this matrix, however there are few reports on comparing approaches. This work reports on a simulation study of bivariate models together with maximum likelihood estimators and spatial prediction under dierent sets of sampling locations space. Soil sample data from a eld with 51.8 hectares is also analyzed with the two soil attributes observed at 67 spatial locations. Data on pH and base saturation were submitted to spatial descriptive analysis, univariate and bivariate modeling and spatial prediction. To check for advantages of the adoption of univariate or bivariate models, the sample of the more expensive variable was divided into a modeling and testing subsamples. The rst was used to t geostatistical models, and the second was used to compare the spatial prediction precisions in the locations not used in the modeling process.

The aim of this thesis is to apply and evaluate potential forecasting models for solar power production, based on data from a photovoltaic facility in Sala, Sweden. The thesis evaluates single step forecasting models as well as multiple step forecasting models, where the three compared models for single step forecasting are persistence, autoregressive integrated moving average (ARIMA) and ARIMAX. ARIMAX is an ARIMA model that also takes exogenous predictors in consideration. In this thesis the evaluated exogenous predictor is wind speed. The two compared multiple step models are multiple step persistence and the Gaussian process (GP). Root mean squared error (RMSE) is used as the measurement of evaluation and thus determining the accuracy of the models. Results show that the ARIMAX models performed most accurate in every simulation of the single step models implementation, which implies that adding the exogenous predictor wind speed increases the accuracy. However, the accuracy only increased by 0.04% at most, which is determined as a minimal amount. Moreover, the results show that the GP model was 3% more accurate than the multiple step persistence; however, the GP model could be further developed by adding more training data or exogenous variables to the model.

The implications of non-Gaussian interference for various communication systemsare explored. The focus is on the Kappa distribution, Generalized Gaussian distribu-tions, and the distribution of the interference in molecular communication systems.A review of how dynamic systems that are not in equilibrium are modeled by theKappa distribution and how this distribution models interference in HF communica-tions systems at sunrise is provided. The channel model, bit error rate for single andmultiple antennas, channel capacity, and polar code performance are shown.<div><br><div>Next, a review of the Generalized Gaussian distribution that has been found tomodel the interference resulting from surface activities is provided. This modeling isextended to find the secrecy capacity so that information cannot be obtained by theeavesdropper.</div><div><br></div><div>Finally, future nanomachnines are examined. The vulnerability to a receptorantagonist of a ligand-based molecule receiver is explored. These effects are consideredto be interference as in other wireless systems and the damage to signal reception isquantified.</div></div>

A ressonância estocástica (RE) mostra que certos níveis de ruído ajudam na detecção e transmissão de sinais subliminares. Melhorias no desempenho do sistema somato-sensorial e motor (dentre outros) têm sido obtidos por meio da RE gerada pela utilização de sinais aditivos de intensidade ótima. O sinal aditivo (SA) mais comumente utilizado é o ruído branco gaussiano (RBG). Este estudo teve como objetivo verificar se é possível gerar RE no sistema sensorial tátil usando como SA um sinal senoidal e comparar estes resultados com os obtidos realizando o mesmo experimento com SA de tipo RBG. Os sinais usados no experimento foram definidos como sinal de estímulo (SE) de 3Hz a ser reconhecido com a ajuda dos SA, sinal aditivo senoidal (SAS) de 150Hz e sinal aditivo de ruido branco gaussiano (SARBG) filtrado a 150Hz. Na primeira parte do estudo foi feita uma simulação do modelo de neurônio de Hodgkin e Huxley para verificar se na teoria podia se obter RE para SE e SA senoidais. Foi injetado um sinal senoidal de 3Hz no modelo com uma intensidade para a qual o neurônio não conseguia gerar potencial de ação (PA). Quando a este sinal inicial foi adicionado um sinal senoidal de frequência superior, o neurônio conseguiu responder. A mesma resposta foi obtida quando o SA usado foi RBG, conseguindo mostrar de forma qualitativa a nossa hipótese a partir de um modelo simulado. Posteriormente foi realizado um estudo psicofísico com 20 voluntários (11 homens e 9 mulheres) para verificar o desempenho do SAS e comparar este com o desempenho de SARBG para a detecção sensorial do SE. Primeiro foi achado o limiar de detecção (LD) para cada um dos sinais usados e no experimento este valor foi usado para determinar a intensidade de estímulo. No caso do SE a intensidade foi definida como 80% do LD de cada voluntário. No caso dos SA a intensidade foi variando entre 0% até 80% do LD, com o objetivo de se encontrar a melhor proporção de SA adicionado para detectar o SE. Em 90% dos casos conseguiu-se gerar RE tanto empregando um sinal senoidal de frequência rápida como SA, quanto utilizando-se RBG. Ambos SAs apresentaram uma melhoria estatisticamente significativa na proporção de detecção (PD) do SE. Porém, nenhum dos SA apresentou um melhor desempenho em relação ao outro, de maneira que poderia ser usado tanto um quanto outro tipo de SA para gerar RE no sistema somato-sensorial. Este trabalho é pioneiro em usar uma combinação de senóides para gerar RE e abre as portas à elaboração e desenvolvimento de dispositivos biomédicos que contenham uma parte geradora de RE e consigam melhorar a estabilidade e controle postural em pessoas com deficiência motora ou somato-sensorial. / Stochastic ressonance (SR) shows that certain levels of noise help to detect and transmit subliminal signals. Improvements in the performance of the somatosensory and motor systems (among others) have been obtained through the SR generated using additive signals with optimal intensity. The most commonly used additive signal (AS) is white Gaussian noise (WGN). This study aimed to verify whether it is possible to generate SR in the tactile sensory system using a sinusoidal signal as the AS and, at the same time, compare the results when the AS was WGN. The signals used in the experiments were defined as 3Hz for the stimulus signal (SS), to be recognized with the aid of ASs. These were either a sinuoid of 150Hz additive sinusoidal signal (ASS) or a white Gaussian noise additive signal (WGNAS) filtered at 150Hz. In the first part of the study a simulation of the Hodgkin and Huxley neuron model was made to verify if it could undergo SR for the same types of SS and AS mentioned before. A 3Hz sine signal was injected into the model with an intensity at which the neuron could not generate action potentials. When a higher frequency sine wave was added to this initial signal, the neuron could respond. The same behaviour was obtained when the additive signal used was WGN, giving, hence, a qualitative confirmation of our hypothesis. A psychophysical study was then carried out with 20 volunteers (11 men and 9 women) to verify the performance of the ASS and compare it with the WGNAS for the sensory detection of the sinusoidal SS. Initially, the detection threshold (DT) was found for each of the signals used. During the experiment, this value was used to determine the stimulus intensity. In the case of the SS the intensity was defined as 80 % of the DT of each volunteer. In the case of ASs, the intensity varied from 0% to 80% of the DT, in order to find the best proportion of AS added to detect the SS. In 90% of the cases it was possible to generate SR using either a fast frequency ASS or the WGNAS. Both ASs showed a statistically significant improvement in the detection rate (DR) of the SS. However, none of ASs performed better than the other, so that both types could be used to generate SR in the somatosensory system. This work has pioneered the use of a combination of sinusoids to generate SR and opens the door to the development of biomedical devices that help generate SR to provide stability improvement and better postural control for people with motor or somatosensory impairment.

O tópico de identificação de sistemas aparece em vários ramos da ciência, com especial importância ao campo de Controle Automático. Entretanto, os problemas encontrados na construção de uma representação precisa de um sistema, como a falta de informações prévias, e as diversas decisões de projeto que devem ser tomadas para a resolução de problemas de identificação de sistemas por meios mais tradicionais, podem ser solucionados através da análise empírica do sistema. Nesse sentido, os processos Gaussianos apresentam-se como uma alternativa viável para a modelagem não-paramétrica de sistemas, trazendo a vantagem da estimação da incerteza do modelo. Para verificar o potencial dos processos Gaussianos em problemas de identificação de sistemas, foi realizada a identificação do modelo longitudinal de um veículo de grande porte, tendo alcançado um desempenho satisfatório, mesmo quando se utilizou poucos dados de treinamento. A partir do modelo aprendido, foi projetado um controlador preditivo baseado em modelo para controlar a velocidade do veículo. O controlador levou em consideração a variância da predição do modelo GP (Gaussian Process - Processos Gaussianos) em consideração durante o processo de otimização do sinal de controle. O controlador proposto alcançou um baixo erro no seguimento da referência, mesmo em situações extremas, como estradas íngremes. Entretanto, em alguns tipos de problemas, o resultado só pode ser mensurado a partir da combinação de uma sequência de ações, ou sinais de controle, aplicados ao longo da execução do processo, como é o caso do problema de direção ecológica (eco-driving). Nesses casos, estratégias que otimizem sinais de controle instantâneos podem não ser viáveis, sendo necessária a utilização de estratégias em que toda a política de controle seja otimizada de uma vez. Além disso, a avaliação do custo, ou execução de todo um episódio do processo, pode ser dispendiosa, é desejável que uma solução seja encontrada com a menor quantidade de interações possíveis com o sistema real. Uma técnica apropriada para essa situação é a Otimização Bayesiana, um algoritmo de otimização caixa-preta bastante eficiente. Porém, um dos problemas dessa solução é a incapacidade de lidar com um grande número de dimensões. Sendo assim, nesse trabalho, foi proposto o Coordinate Descent Bayesian Optimisation, um algoritmo baseado na Otimização Bayesiana, que busca o ótimo em espaços de alta dmensionalidade de maneira mais eficiente pois otimiza cada dimensão individualmente, em um esquema de descida coordenada. / The system identification topic appears in various branches of science, with particular emphasis on Automatic Control field. However, problems encountered in building an accurate representation of a system, such as lack of prior information, and the various design decisions which have to be taken to deal with system identification problems by more traditional means, can be solved through the empirical analysis of the system. In this sense, the Gaussian processes are presented as a viable alternative for non-parametric modelling systems, bringing the advantage of estimating the uncertainty of the model. To investigate the potential of Gaussian processes of system identification problems, identifying the longitudinal model of a large vehicle was performed, achieving reasonable performance even when used little training data. From the obtained model, a Model Predictive Controller was designed to control the vehicle speed. The controller took into account the variance of the GP model prediction on the control signal optimization and achieved low reference tracking error, even on hard conditions, like steep roads. However, in some kinds of problems, the observable outcome can often be described as the combined effect of an entire sequence of actions, or controls, applied throughout its execution. In these cases, strategies to optimise control policies for individual stages of the process might not be applicable, and instead the whole policy might have to be optimised at once. Also, the cost to evaluate the policy\'s performance might also be high, being desirable that a solution can be found with as few interactions with the real system as possible. One appropriate candidate is Bayesian Optimization, a very efficient black-box optimization algorithm. But one of the main problems of this solution is the inability of dealing with a large number of dimensions. For that reason, in this work it was proposed Coordinate Descent Bayesian Optimisation, an algorithm to search more efficiently over high-dimensional policy-parameter spaces with BO, by searching over each dimension individually, in a sequential coordinate descent-like scheme.

by Tang Chi Nang. / Thesis (M.Phil.)--Chinese University of Hong Kong, 1995. / Includes bibliographical references (leaves 104-[109]). / Chapter 1 --- Introduction --- p.1 / Chapter 1.1 --- Gaussian elimination --- p.2 / Chapter 1.1.1 --- Numerical stability --- p.2 / Chapter 1.2 --- Block Gaussian elimination --- p.3 / Chapter 1.2.1 --- Numerical stability --- p.4 / Chapter 1.3 --- Elimination graph --- p.4 / Chapter 1.4 --- Elimination ordering --- p.5 / Chapter 1.5 --- Computation and storage requirement --- p.6 / Chapter 1.6 --- Outline of the thesis --- p.7 / Chapter 2 --- Weighted graph elimination --- p.8 / Chapter 2.1 --- Weighted elimination graph --- p.8 / Chapter 2.2 --- Sparse Gaussian elimination --- p.9 / Chapter 2.3 --- Computation and storage requirement --- p.12 / Chapter 2.3.1 --- Computation requirement --- p.12 / Chapter 2.3.2 --- Storage requirement --- p.14 / Chapter 2.4 --- Elimination ordering --- p.15 / Chapter 2.5 --- Repeated structure --- p.18 / Chapter 3 --- Main theory --- p.21 / Chapter 3.1 --- Motivation --- p.21 / Chapter 3.2 --- Notations --- p.22 / Chapter 3.2.1 --- Connectivity --- p.23 / Chapter 3.2.2 --- Separator --- p.23 / Chapter 3.2.3 --- Equivalence --- p.24 / Chapter 3.3 --- Repetition separator --- p.25 / Chapter 3.4 --- Repetition elimination process --- p.30 / Chapter 3.5 --- Multiple Separators --- p.32 / Chapter 3.6 --- Feasibility --- p.33 / Chapter 3.6.1 --- Two-separator case --- p.34 / Chapter 3.6.2 --- General case --- p.39 / Chapter 3.6.3 --- Successive repetition elimination process (SREP) --- p.41 / Chapter 3.7 --- Generalized repetition elimination process --- p.42 / Chapter 3.7.1 --- Extra edges --- p.42 / Chapter 3.7.2 --- Acyclic edges --- p.43 / Chapter 3.7.3 --- Generalized repetition separator --- p.45 / Chapter 4 --- Application in queueing analysis --- p.52 / Chapter 4.1 --- Markov Chain Reduction Principle --- p.54 / Chapter 4.1.1 --- Numerical stability --- p.57 / Chapter 4.2 --- Multi-class MMPP/M/1/L queue --- p.57 / Chapter 4.2.1 --- Single-class case (QBD case) --- p.58 / Chapter 4.2.2 --- Preemptive LCFS case --- p.63 / Chapter 4.2.3 --- Non-preemptive LCFS case --- p.70 / Chapter 4.2.4 --- FCFS case --- p.72 / Chapter 4.2.5 --- Extension to phase type service time --- p.77 / Chapter 4.3 --- 2-class priority system --- p.77 / Chapter 5 --- Choosing the right algorithm --- p.85 / Chapter 5.1 --- MMPP/M/1/L system with bursty arrival --- p.86 / Chapter 5.1.1 --- Algorithm Comparison --- p.89 / Chapter 5.1.2 --- Numerical Examples --- p.90 / Chapter 5.2 2 --- -class priority system --- p.90 / Chapter 5.2.1 --- Algorithm Comparison --- p.95 / Chapter 5.2.2 --- Numerical Examples --- p.95 / Chapter 5.3 --- Conclusion --- p.95 / Chapter 6 --- Conclusion --- p.98 / Chapter 6.1 --- Further research --- p.99 / Chapter A --- List of frequently-used notations --- p.101 / Chapter A.l --- System of equations and Digraph --- p.101 / Chapter A.2 --- General-purpose functions --- p.102 / Chapter A.3 --- Single repetition separator --- p.102 / Chapter A.4 --- Sequence of repetition separators --- p.103 / Chapter A.5 --- Compatibility --- p.103 / Bibliography --- p.104

Lau Kai-Chung. / Thesis (M.Phil.)--Chinese University of Hong Kong, 1999. / Includes bibliographical references. / Abstracts in English and Chinese. / Abstract / Acknowledgements / Table of Contents / Chapter Chapter 1 --- Introduction --- p.1 / Chapter 1.1 --- The Gaussian-2 Method / Chapter 1.2 --- The G2 Method with Reduced M φller-Plesset Order and Basis Set / Chapter 1.3 --- The Gaussian-3 Method / Chapter 1.4 --- Our Modified G2 Methods / Chapter 1.5 --- Calculation of Thermodynamical Data / Chapter 1.6 --- Scope of the Thesis / Chapter 1.7 --- Remark on the Location of Transition Structures / Chapter 1.8 --- References / Chapter Chapter 2 --- A Gaussian-2 Study of the [C2H5O-] Potential Energy Surface and the Fragmentation Pathways of the Ethoxide Anion --- p.7 / Chapter 2.1 --- Introduction / Chapter 2.2 --- Theoretical Methods / Chapter 2.3 --- Results and Discussion / Chapter 2.3.1 --- Stable Isomers and TSs for the [C2H50-] Anions / Chapter 2.3.2 --- Fragmentation Pathways of the Ethoxide Anion (1-) / Chapter 2.4 --- Conclusions / Chapter 2.5 --- Publication Note / Chapter 2.6 --- References / Chapter Chapter 3 --- A Gaussian-2 Study of Isomeric C2H2N and C2H2N+ --- p.20 / Chapter 3.1 --- Introduction / Chapter 3.2 --- Theoretical Methods / Chapter 3.3 --- Results and Discussion / Chapter 3.3.1 --- The C2H2N and C2H2N+ Isomers / Chapter 3.3.2 --- The Cyanomethyl Radical (1) and Cation (1+) / Chapter 3.3.3 --- The Isocyanomethyl Radical (2) and Cation (2+) / Chapter 3.3.4 --- The lH-Azirinyl Radical (5) and Cation (5+) / Chapter 3.3.5 --- Other C2H2N and C2H2N+ Isomers / Chapter 3.3.6 --- The Unidentified C2H2N Isomer Formed in N + CH=CH2 / Chapter 3.4 --- Conclusions / Chapter 3.5 --- Publication Note / Chapter 3.6 --- References / Chapter Chapter 4 --- A Gaussian-2 Study of the Photoionization and Dissociative Photoionization Channels of Ethylene Oxide --- p.35 / Chapter 4.1 --- Introduction / Chapter 4.2 --- Theoretical Methods / Chapter 4.3 --- Results and Discussion / Chapter 4.3.1 --- Bond Cleavage Reactions / Chapter 4.3.2 --- Dissociation Channels Involving Transition Structure(s) / Chapter 4.4 --- Conclusions / Chapter 4.5 --- Publication Note / Chapter 4.6 --- References / Chapter Chapter 5 --- A Gaussian-2 Study of the Photoionization and Dissociative Photoionization Channels of Propylene Oxide --- p.47 / Chapter 5.1 --- Introduction / Chapter 5.2 --- Theoretical Methods / Chapter 5.3 --- Results and Discussion / Chapter 5.3.1 --- Bond Cleavage Reactions / Chapter 5.3.2 --- Dissociation Channels Involving Transition Structure(s) / Chapter 5.4 --- Conclusions / Chapter 5.5 --- Publication Note / Chapter 5.6 --- References / Chapter Chapter 6 --- A Gaussian-3 Study of the Thermochemistry of Chlorofluoromethanes (CFnCl4-n) and Their Cations (CFnCl4_n+)， n =0-4 --- p.61 / Chapter 6.1 --- Introduction / Chapter 6.2 --- Theoretical Methods / Chapter 6.3 --- Results and Discussions / Chapter 6.3.1 --- Heats of Formation of Chlorofluoromethanes and Their Cations / Chapter 6.3.2 --- Ionization Energies of Chlorofluoromethanes / Chapter 6.3.3 --- Proton Affinities of Chlorofluoromethanes / Chapter 6.4 --- Conclusions / Chapter 6.5 --- Publication Note / Chapter 6.6 --- References / Chapter Chapter 7 --- "A Gaussian-2 and Gaussian-3 Study of the Energetics and Structures of Cl2On and Cl2On+, n = 1，4, 6，and7" --- p.69 / Chapter 7.1 --- Introduction / Chapter 7.2 --- Theoretical Methods / Chapter 7.3 --- Results and Discussion / Chapter 7.3.1 --- Cl20 and Cl20+ / Chapter 7.3.2 --- Cl204 and Cl204+ / Chapter 7.3.3 --- Cl206 and Cl206+ / Chapter 7.3.4 --- Cl207 and Cl207+ / Chapter 7.4 --- Conclusions / Chapter 7.5 --- Publication Note / Chapter 7.6 --- References / Chapter Chapter 8 --- Conclusions --- p.81 / Chapter Appendix A --- The Gaussian-n (n = 1 - 3) Theoretical Models --- p.82 / Chapter A.1 --- The G1 and G2 theories / Chapter A.2 --- The G2(MP2) theory / Chapter A.3 --- "The G2(MP2,SVP) theory" / Chapter A.4 --- The G3 theory / Chapter Appendix B --- "Calculation of Enthalpy at 298 K, H298" --- p.86

Law Chi-Kin. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2002. / Includes bibliographical references. / Abstracts in English and Chinese. / Abstract --- p.i / Acknowledgements --- p.iii / Table of Contents --- p.iv / List of Tables --- p.vi / List of Figures --- p.viii / Chapter Chapter 1 --- Introduction --- p.1 / Chapter 1.1 --- The Gaussian´ؤ3 Method --- p.1 / Chapter 1.2 --- The G3 Method with Reduced Mφller-Plesset Order and Basis Set --- p.2 / Chapter 1.3 --- The Gaussian-3X Method --- p.2 / Chapter 1.4 --- Calculation of Thermodynamical Data --- p.3 / Chapter 1.5 --- Remark on the Location of Equilibrium and Transition Structures --- p.3 / Chapter 1.6 --- Natural Bond Orbital (NBO) Analysis --- p.4 / Chapter 1.7 --- Scope of the Thesis --- p.4 / Chapter 1.8 --- References --- p.5 / Chapter Chapter 2 --- Gaussian´ؤ3 Heats of Formation for (CH)6 Isomers --- p.6 / Chapter 2.1 --- Introduction --- p.6 / Chapter 2.2 --- Methods of Calculation and Results --- p.7 / Chapter 2.3 --- Discussion --- p.9 / Chapter 2.4 --- Conclusion --- p.11 / Chapter 2.5 --- Publication Note --- p.12 / Chapter 2.6 --- References --- p.12 / Chapter Chapter 3 --- A Gaussian-3 Investigation of N7 Isomers --- p.14 / Chapter 3.1 --- Introduction --- p.14 / Chapter 3.2 --- Computational Method and Results --- p.16 / Chapter 3.3 --- Discussion --- p.16 / Chapter 3.4 --- Conclusion --- p.24 / Chapter 3.5 --- Publication Note --- p.24 / Chapter 3.6 --- References --- p.24 / Chapter Chapter 4 --- A Gaussian-3 Study of N7+ and N7- Isomers --- p.27 / Chapter 4.1 --- Introduction --- p.27 / Chapter 4.2 --- Computational Method and Results --- p.29 / Chapter 4.3 --- Discussion --- p.30 / Chapter 4.3.1 --- The N7+ isomers --- p.30 / Chapter 4.3.2 --- The N7- isomers --- p.37 / Chapter 4.4 --- Conclusion --- p.41 / Chapter 4.5 --- Publication Note --- p.41 / Chapter 4.6 --- References --- p.41 / Chapter Chapter 5 --- "Thermochemistry of Chlorine Fluorides ClFn, n = 1-7, and Their Singly Charged Cations and Anions: A Gaussian-3 and Gaussian-3X Study" --- p.45 / Chapter 5.1 --- Introduction --- p.45 / Chapter 5.2 --- Methods of Calculations --- p.47 / Chapter 5.3 --- Results and Discussion --- p.48 / Chapter 5.3.1 --- Comparison of the G3 and G3X methods --- p.48 / Chapter 5.3.2 --- Assessments of the experimental results --- p.54 / Chapter 5.3.3 --- "Bond dissociation energies of ClFn, ClFn+, and ClFn-" --- p.57 / Chapter 5.3.4 --- Summary of the thermochemical data --- p.58 / Chapter 5.4 --- Conclusion --- p.59 / Chapter 5.5 --- Publication Note --- p.60 / Chapter 5.6 --- References --- p.60 / Chapter Chapter 6 --- A Gaussian-3 Study of the Photoionization and Dissociative Photoionization Channels of Dimethyl Sulfide --- p.63 / Chapter 6.1 --- Introduction --- p.63 / Chapter 6.2 --- Methods of Calculations --- p.64 / Chapter 6.3 --- Results and Discussion --- p.64 / Chapter 6.3.1 --- Bond cleavage reactions --- p.67 / Chapter 6.3.2 --- Dissociation channels involving transition structures --- p.68 / Chapter 6.4 --- Conclusion --- p.70 / Chapter 6.5 --- Publication Note --- p.70 / Chapter 6.6 --- References --- p.70 / Chapter Chapter 7 --- "Theoretical Study of the Electronic Structures of Carbon and Silicon Nanotubes, Carbon and Silicon Nanowires" --- p.72 / Chapter 7.1 --- Introduction --- p.72 / Chapter 7.2 --- Models and Computational Methods --- p.74 / Chapter 7.3 --- Results and Discussion --- p.75 / Chapter 7.4 --- Conclusion --- p.87 / Chapter 7.5 --- Publication Note --- p.87 / Chapter 7.6 --- References --- p.87 / Chapter Chapter 8 --- Conclusion --- p.90 / Appendix A --- p.91 / Appendix B