Orientadora: Maria Aparecida Pessoa da Cruz Centurion / Banca: Gisele Herbst Vazquez / Banca: Fabíola Vitti Môro / Resumo: O presente trabalho teve por objetivo avaliar os efeitos do espaçamento de plantas sobre o desenvolvimento, componentes de produção, produtividade e rendimento do amendoim (Arachis hypogaea L.), cultivar Runner IAC 886. Foram realizados dois experimentos, um na Fazenda São Sebastião de Uchoa, localizada no município de Ribeirão Preto - SP e na Fazenda Três Barras, no município de Borborema - SP. O primeiro em um Latossolo Vermelho eutrófico e o segundo em um Argissolo Vermelho-Amarelo eutrófico. O delineamento experimental utilizado foi em blocos ao acaso com três repetições, sendo testados dois espaçamentos entrelinhas (linhas simples e linhas duplas) e cinco densidades de plantas (6, 9, 12, 15 e 18 plantas por metro). Concluiu-se que no município de Ribeirão Preto, a densidade influenciou a massa seca de planta, o número de ramos, o número de vagens e a massa seca de vagens por planta, não interferindo, na produtividade. Porém, no município de Borborema, a densidade de semeadura influenciou a altura de plantas, o número de ramos por planta, a massa seca de plantas, a massa de 100 vagens e de 100 grãos, o número de vagens, a massa seca de vagens por planta e a produtividade em casca. O espaçamento utilizando-se linhas duplas influenciou a produtividade de plantas, proporcionando acréscimo de 11,1%. / Abstract: The present work had the objective of evaluating the effects of plant spacing on the peanut's development, production components, productivity and yield (Arachis hypogaea L.), of the cultivar Runner IAC 886. Two experiments were carried out, one localized in the municipality of Ribeirão Preto - SP, at "São Sebatião de Uchoa" Farm, with a Tipic Haplustox, and another one localized in the municipality of Borborema - SP, at "Três Barras" Farm, with a Tipic Ultisol. The experimental design was a complete randomized block design, with three replications, being tested two row spacing (simples and double rows) and five plant densities (6, 9, 12, 15 and 18 plants per metrs). It was verified that in the municipality of Ribeirão Preto the density influenced the plant's dry mass, number of branches, number of pods and pods dry mass per plant, not interfering in the productivity. However, in the municipality of Borborema, sowing's density influenced the plant height, number of branches per plant, plant's dry mass, mass of 100 pods and 100 grains, number of pods, pods dry mass per plant and pods shell productivity. Spacing with double rows influenced plants productivity, creating an increase of 11,1%. / Mestre

Ces travaux de thèse se sont concentrés sur le développement, l'implémentation et l'application de différents types de méthodes quantiques prenant la corrélation électronique en compte, dans le but de fournir des outils performants pour la description de systèmes moléculaires à l'état fondamental et excité. La méthode dite DMRG (Density Matrix Renormalization Group) a été étudiée et un logiciel correspondant a été développé en FORTRAN. Cette méthode permet de limiter le nombre d'états électroniques à prendre en compte, ce qui fait gagner du temps de calcul, tout en assurant une précision des résultats du même ordre que celle fournie par les toutes meilleures méthodes post-Hartree-Fock actuelles. Dans la deuxième partie de cette thèse, nous avons utilisé une autre méthode : la DFT (Density Functional Theory). Une étude théorique a été effectuée sur deux fonctionnelles à séparation de portée (HISS-A et -B) afin d'évaluer dans quelle mesure ces fonctionnelles, développées au départ pour l'étude des systèmes métalliques, pouvaient être appliquées à la description de l'état fondamental et excité de systèmes moléculaires hautement conjugués. Nous avons également utilisé la DFT afin de modéliser et rationaliser le comportement photo-physique d'un composé moléculaire présentant une émission dite " duale ". Nous avons pu ainsi caractériser le comportement complexe de la molécule à l'état excité et expliquer les résultats surprenants qui avaient été observés, en particulier au niveau des spectres d'émission UV et d'excitation de fluorescence. Le phénomène d'émission duale observé a ainsi pu être lié à la présence d'un degré de liberté conformationnel important de la molécule. / In the last few years, a lot of energy has been put forward in the area of quantum chemistry to develop new methods, or to improve existing methods, that are able to describe very precisely the electronic structure of molecular systems. In this manuscript, a precise overview of such a method (namely the Density Matrix Renormalization Group, DMRG method) is given. A software able to carry out DMRG calculations has indeed been developed from scratch in the laboratory during this thesis. This method can be seen as a post-Hartree-Fock method, in which only the electronic states that are relevant for the correct description of the molecule are kept. In this way, the computational cost remains acceptable, and the results are in line with those given by "exact" methods such as full-CI. Density Functional Theory (DFT) has also been investigated in this work. DFT and TD-DFT calculations have indeed also been carried out. The performances of two middle-range-separated functionals, namely HISS-A and HISS-B, to describe electronic transitions in conjugated molecules have been probed in a theory vs. theory study. Those functionals, which had been first developed for the study of metals, show to be adequate for the correct description of electronic excitations of chromophores and of push-pull molecules. Optical properties of a dual emittor have also been studied using TD-DFT. The dual emission of this molecule has been shown to stem from the presence of two distinct emissive states, respectively of Intramolecular Charge Transfer (ICT) and locally excited (LE) nature. TD-DFT has allowed us to link those two emissive states to two different conformations of the molecule.

In mobile communication, the user’s information is transmitted through a wireless communication link that is subjected to a range of deteriorating effects. The quality of the transmission can be presented by the rate of transfer and the reliability of the received stream. The capacity of the communication link can be reached through the use of channel coding. Channel coding is the method of adding redundant information to the user’s information to mitigate the deteriorating effects of the communication link. Mobile WiMAX is a technology that makes use of orthogonal frequency division multiplexing (OFDM) modulation to transmit information over a wireless communication channel. The OFDM physical layer has a high peak average to power ratio (PAPR) characteristic that saturates the transmitter’s amplifier quite easily when proper backoff is not made in the transmission power. In this dissertation an optimized graph code was used as an alternative solution to improve the system’s performance in the presence of a saturated transmission’s amplifier. The graph code was derived from a degree distribution given by the density evolution algorithm and provided no extra network overhead to implement. The performance analysis resulted in a factor of 10 improvement in the error floor and a coding gain of 1.5 dB. This was all accomplished with impairments provided by the mobile WiMAX standard in the construction of the graph code. / Dissertation (MEng)--University of Pretoria, 2009. / Electrical, Electronic and Computer Engineering / unrestricted

The focus of this thesis is on C-O bonds activation by transition metal atoms. Lignin is a potential alternative energy resource, but currently is an underused biomass species because of its highly branched structure. To aid in better understanding this species, the oxidative cleavage of the Cβ-O bond in an archetypal arylglycerol β-aryl ether (β–O–4 Linkage) model compound of lignin with late 3d, 4d, and 5d metals was investigated. Methoxyethane was utilized as a model molecule to study the activation of the C-O bond. Binding enthalpies (ΔHb), enthalpy formations (ΔH) and activation enthalpies (ΔH‡) have been studied at 298K to learn the energetic properties in the C-O bond cleavage in methoxyethane. Density functional theory (DFT) has become a common choice for the transition metal containing systems. It is important to select suitable functionals for the target reactions, especially for systems with degeneracies that lead to static correlation effects. A set of 26 density functionals including eight GGA, six meta-GGA, six hybrid-GGA, and six hybrid-meta-GGA were applied in order to investigate the performance of different types of density functionals for transition metal catalyzed C-O bond cleavage. A CR-CCSD(T)/aug-cc-pVTZ was used to calibrate the performance of different density functionals.

abstract: Infants born before 37 weeks of pregnancy are considered to be preterm. Typically, preterm infants have to be strictly monitored since they are highly susceptible to health problems like hypoxemia (low blood oxygen level), apnea, respiratory issues, cardiac problems, neurological problems as well as an increased chance of long-term health issues such as cerebral palsy, asthma and sudden infant death syndrome. One of the leading health complications in preterm infants is bradycardia - which is defined as the slower than expected heart rate, generally beating lower than 60 beats per minute. Bradycardia is often accompanied by low oxygen levels and can cause additional long term health problems in the premature infant.The implementation of a non-parametric method to predict the onset of brady- cardia is presented. This method assumes no prior knowledge of the data and uses kernel density estimation to predict the future onset of bradycardia events. The data is preprocessed, and then analyzed to detect the peaks in the ECG signals, following which different kernels are implemented to estimate the shared underlying distribu- tion of the data. The performance of the algorithm is evaluated using various metrics and the computational challenges and methods to overcome them are also discussed. It is observed that the performance of the algorithm with regards to the kernels used are consistent with the theoretical performance of the kernel as presented in a previous work. The theoretical approach has also been automated in this work and the various implementation challenges have been addressed. / Dissertation/Thesis / Masters Thesis Electrical Engineering 2020

This master`s thesis summarizes methods of measurement of natural gas density used in natural gas flow measuring system during transport and distribution of the gas. Concretely the direct measurement of natural gas density by gas density transducer and methods of determining natural gas density using pTZ methods. Experimental part is focused on effect of ambient temperature on value of measurement by gas density transducer.

Magister Pharmaceuticae - MPharm / Cardiovascular diseases (CVDs) such as ischaemic heart diseases, heart failure and stroke remain a major cause of death globally. Various deep-rooted factors influence CVD development; these include but are not limited to elevated blood lipids, high blood pressure, obesity and diabetes. A considerable number of proteins are involved directly and indirectly in the transport, maintenance and elimination of plasma lipids, including high and low-density lipoprotein cholesterol (HDL-C and LDL-C). There are several mechanisms involved in the removal of LDL particles from systemic circulation. One such mechanism is associated with the gene that encodes proprotein convertase subtilisin/kexin type 9 (PCSK9), which has become an exciting therapeutic target for the reduction of residual risk of CVDs. Currently, statins are the mainstay treatment to reduce LDL-C, and a need exists to further develop more effective LDL-C-lowering drugs that might supplement statins.

The founding premise of this paper is simple; that urban density has positive externalities and that these are unaccounted for in the developers’ density choice. This paper looks at the incentive structure of individual developers though a theoretical perspective and shows that the density choice is a suboptimal product of a prisoner’s dilemma game. Two mechanisms are proposed to achieve the optimal level of density. The first is an Inverse Density Tax which fixes the incentive structure at the agent level by internalizing the positive externalities of density. The second is the Supply Buffer which solves the regulation problem. The disconnect between what is good for a city and what policies are actually practiced by planners is addressed by suggesting a new approach to urbanism called the Surplus Cities approach which suggests a more positive approach to urbanism instead of the multitude of normative approaches that encompass the existing urban planning profession. The significance of the model in the paper is that it shows that the optimum density a developer should build is not the commonly accepted quantity where marginal revenue equals marginal cost, but greater due to positive externalities of density. In addition this paper presents the tools to a) achieve the optimal level of density and b) introduce a separation of powers in municipal government between planning the city and controlling real estate supply which restrains the growth of cities; as has been a prominent subject of contemporary urban economics discourse.

Most ab initio simulation packages based on Density Functional Theory (DFT) use the Superposition of Atomic Densities (SAD) as a starting point of the self-consistent fi eld (SCF) iteration. However, this trial charge density without modeling atomic iterations nonlinearly may lead to a relatively slow or even failed convergence. This thesis proposes a machine learning-based scheme to improve the initial guess. We train a 3-Dimensional Convolutional Neural Network (3D CNN) to map the SAD initial guess to the corresponding converged charge density with simple structures. We show that the 3D CNN-processed charge density reduces the number of required SCF iterations at different unit cell complexity levels.

Compact Habitat Adapt looks towards an urban development, which can re-establish relevance into the core of cities, through functionality and holistic sustainability. Cities in South Africa share a complex history, one that is conserved in its architecture. The preservation and conservation of the built fabric have formed an assertive role in suburban sprawl and decentralization. The cities are left stagnant-unable to adapt or change to the needs and problems faced today, and very concerning problems predicted in the future. Vacancy and urban decay have become the identity of these cities as paradigm shifts occur. The obsolescence caused by the pursuit of a former identity of South Africa. The dissertation looks towards an architectural realm of the future, where architecture can no longer serve as an object, but an adaptable habitat. One that does not become obsolete in time, but grows and transforms with the changing city. It does not follow the principles of new and standing alone but merges with the existing. It becomes a collection of components, much like a machine, filling in the spaces between. Repurposing and reinventing the existing towards spatial, social, and environmental sustainability relevant to the present and future needs. Church square in the city of Pretoria translates the concerns of an urban fabric that has in some terms become irrelevant. The area shows an opportunity for further investigation of an architectural intervention that questions the current state of the city and its development policies. / Mini Dissertation (MArch (Prof)--University of Pretoria, 2020. / Architecture / MArch (Prof) / Unrestricted