885 resultados para QUANTUM THEORY OF ATOMS IN MOLECULES


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BACKGROUND: Pregnant women are recommended to 1) perform daily moderate-intensity physical activity and 2) limit the amount of sedentary time. Many women do not meet these recommendations. Reduced physical activity and increased sedentary behavior may result from women actively intending to rest during pregnancy. The Theory of Planned Behavior (TPB) has been used to assess attitudes (e.g., positive/negative beliefs), subjective norms (e.g., perception of others' views), perceived behavioral control (PBC) (e.g., self-efficacy), and intention toward exercising while pregnant but has not been applied to aspects pertaining to resting during pregnancy.

METHODS: Pregnant women (n = 345) completed a cross-sectional questionnaire that included two TPB Questionnaires where the target behaviors were 1) being physically active and 2) resting. Bootstrapped paired t tests, ANOVA, and linear hierarchal regression analyses were performed to identify predictors of intentions and whether intentions toward the two behaviors varied at different stages of pregnancy.

RESULTS: As women progressed in their pregnancy, their attitude, PBC, and intention toward being physically active all significantly declined. A positive attitude, subjective norms, and intention toward resting all significantly increased with the advancing trimester. Self-reported health conditions predicted lower intention for physical activity but not for resting.

DISCUSSION: The significantly inverse relationship between physical activity and resting across time suggests that women feel they should focus on one behavior at the expense of the other. Finding that women generally do not perceive these behaviors as mutually compatible has implications in strategizing as to how to encourage women to be active during pregnancy.

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As técnicas estatísticas são fundamentais em ciência e a análise de regressão linear é, quiçá, uma das metodologias mais usadas. É bem conhecido da literatura que, sob determinadas condições, a regressão linear é uma ferramenta estatística poderosíssima. Infelizmente, na prática, algumas dessas condições raramente são satisfeitas e os modelos de regressão tornam-se mal-postos, inviabilizando, assim, a aplicação dos tradicionais métodos de estimação. Este trabalho apresenta algumas contribuições para a teoria de máxima entropia na estimação de modelos mal-postos, em particular na estimação de modelos de regressão linear com pequenas amostras, afetados por colinearidade e outliers. A investigação é desenvolvida em três vertentes, nomeadamente na estimação de eficiência técnica com fronteiras de produção condicionadas a estados contingentes, na estimação do parâmetro ridge em regressão ridge e, por último, em novos desenvolvimentos na estimação com máxima entropia. Na estimação de eficiência técnica com fronteiras de produção condicionadas a estados contingentes, o trabalho desenvolvido evidencia um melhor desempenho dos estimadores de máxima entropia em relação ao estimador de máxima verosimilhança. Este bom desempenho é notório em modelos com poucas observações por estado e em modelos com um grande número de estados, os quais são comummente afetados por colinearidade. Espera-se que a utilização de estimadores de máxima entropia contribua para o tão desejado aumento de trabalho empírico com estas fronteiras de produção. Em regressão ridge o maior desafio é a estimação do parâmetro ridge. Embora existam inúmeros procedimentos disponíveis na literatura, a verdade é que não existe nenhum que supere todos os outros. Neste trabalho é proposto um novo estimador do parâmetro ridge, que combina a análise do traço ridge e a estimação com máxima entropia. Os resultados obtidos nos estudos de simulação sugerem que este novo estimador é um dos melhores procedimentos existentes na literatura para a estimação do parâmetro ridge. O estimador de máxima entropia de Leuven é baseado no método dos mínimos quadrados, na entropia de Shannon e em conceitos da eletrodinâmica quântica. Este estimador suplanta a principal crítica apontada ao estimador de máxima entropia generalizada, uma vez que prescinde dos suportes para os parâmetros e erros do modelo de regressão. Neste trabalho são apresentadas novas contribuições para a teoria de máxima entropia na estimação de modelos mal-postos, tendo por base o estimador de máxima entropia de Leuven, a teoria da informação e a regressão robusta. Os estimadores desenvolvidos revelam um bom desempenho em modelos de regressão linear com pequenas amostras, afetados por colinearidade e outliers. Por último, são apresentados alguns códigos computacionais para estimação com máxima entropia, contribuindo, deste modo, para um aumento dos escassos recursos computacionais atualmente disponíveis.

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In this paper we argue that Niccolò Machiavelli has little to do with Realism in International Relations theory. By concentrating, as Machaivelli did, on the walls that define political relations—both inside and outside the polity—we find his insights deeply rooted in the specific political contexts of Sixteenth century Italy. Others may wish to generalize from them, but Machiavelli did not. In fact, as we show, Machiavelli was mindful of the difficulties of generalizing about walls and acknowledged the dangers political actors faced in navigating between the internal and external walls of the polity. We examine the geopolitical contours of Machiavelli’s walls and seek to demonstrate how morality is present in these historical spaces. In contrast to Realists, Machiavelli was ready and willing to make ethical judgments. We argue that theorists of international politics should exercise care in reaching for Machiavelli as the iconic thinker for making sense of anarchy in world politics. This article concludes by suggesting that the ideology of Machiavellianism has obscured deeper understanding of the particular contexts of Machiavelli’s own world.

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This paper examines the role of higher-order moments in portfolio choice within an expected-utility framework. We consider two-, three-, four- and five-parameter density functions for portfolio returns and derive exact conditions under which investors would all be optimally plungers rather than diversifiers. Through comparative statics we show the importance of higher-order risk preference properties, such as riskiness, prudence and temperance, in determining plunging behaviour. Empirical estimates for the S&P500 provide evidence for the optimality of diversification.

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Dissertação apresentada na Faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa para obtenção do grau de Mestre em Engenharia Química e Bioquímica

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As estratégias de malevolência implicam que um indivíduo pague um custo para infligir um custo superior a um oponente. Como um dos comportamentos fundamentais da sociobiologia, a malevolência tem recebido menos atenção que os seus pares o egoísmo e a cooperação. Contudo, foi estabelecido que a malevolência é uma estratégia viável em populações pequenas quando usada contra indivíduos negativamente geneticamente relacionados pois este comportamento pode i) ser eliminado naturalmente, ou ii) manter-se em equilíbrio com estratégias cooperativas devido à disponibilidade da parte de indivíduos malevolentes de pagar um custo para punir. Esta tese propõe compreender se a propensão para a malevolência nos humanos é inerente ou se esta se desenvolve com a idade. Para esse efeito, considerei duas experiências de teoria de jogos em crianças em ambiente escolar com idades entre os 6 e os 22 anos. A primeira, um jogo 2x2 foi testada com duas variantes: 1) um prémio foi atribuído a ambos os jogadores, proporcionalmente aos pontos acumulados; 2), um prémio foi atribuído ao jogador com mais pontos. O jogo foi desenhado com o intuito de causar o seguinte dilema a cada jogador: i) maximizar o seu ganho e arriscar ter menos pontos que o adversário; ou ii) decidir não maximizar o seu ganho, garantindo que este não era inferior ao do seu adversário. A segunda experiência consistia num jogo do ditador com duas opções: uma escolha egoísta/altruísta (A), onde o ditador recebia mais ganho, mas o seu recipiente recebia mais que ele e uma escolha malevolente (B) que oferecia menos ganhos ao ditador que a A mas mais ganhos que o recipiente. O dilema era que se as crianças se comportassem de maneira egoísta, obtinham mais ganho para si, ao mesmo tempo que aumentavam o ganho do seu colega. Se fossem malevolentes, então prefeririam ter mais ganho que o seu colega ao mesmo tempo que tinham menos para eles próprios. As experiências foram efetuadas em escolas de duas áreas distintas de Portugal (continente e Açores) para perceber se as preferências malevolentes aumentavam ou diminuíam com a idade. Os resultados na primeira experiência sugerem que (1) os alunos compreenderam a primeira variante como um jogo de coordenação e comportaram-se como maximizadores, copiando as jogadas anteriores dos seus adversários; (2) que os alunos repetentes se comportaram preferencialmente como malevolentes, mais frequentemente que como maximizadores, com especial ênfase para os alunos de 14 anos; (3) maioria dos alunos comportou-se reciprocamente desde os 12 até aos 16 anos de idade, após os quais começaram a desenvolver uma maior tolerância às escolhas dos seus parceiros. Os resultados da segunda experiência sugerem que (1) as estratégias egoístas eram prevalentes até aos 6 anos de idade, (2) as tendências altruístas emergiram até aos 8 anos de idade e (3) as estratégias de malevolência começaram a emergir a partir dos 8 anos de idade. Estes resultados complementam a literatura relativamente escassa sobre malevolência e sugerem que este comportamento está intimamente ligado a preferências de consideração sobre os outros, o paroquialismo e os estágios de desenvolvimento das crianças.************************************************************Spite is defined as an act that causes loss of payoff to an opponent at a cost to the actor. As one of the four fundamental behaviours in sociobiology, it has received far less attention than its counterparts selfishness and cooperation. It has however been established as a viable strategy in small populations when used against negatively related individuals. Because of this, spite can either i) disappear or ii) remain at equilibrium with cooperative strategies due to the willingness of spiteful individuals to pay a cost in order to punish. This thesis sets out to understand whether propensity for spiteful behaviour is inherent or if it develops with age. For that effect, two game-theoretical experiments were performed with schoolboys and schoolgirls aged 6 to 22. The first, a 2 x 2 game, was tested in two variants: 1) a prize was awarded to both players, proportional to accumulated points; 2), a prize was given to the player with most points. Each player faced the following dilemma: i) to maximise pay-off risking a lower pay-off than the opponent; or ii) not to maximise pay-off in order to cut down the opponent below their own. The second game was a dictator experiment with two choices, (A) a selfish/altruistic choice affording more payoff to the donor than B, but more to the recipient than to the donor, and (B) a spiteful choice that afforded less payoff to the donor than A, but even lower payoff to the recipient. The dilemma here was that if subjects behaved selfishly, they obtained more payoff for themselves, while at the same time increasing their opponent payoff. If they were spiteful, they would rather have more payoff than their colleague, at the cost of less for themselves. Experiments were run in schools in two different areas in Portugal (mainland and Azores) to understand whether spiteful preferences varied with age. Results in the first experiment suggested that (1) students understood the first variant as a coordination game and engaged in maximising behaviour by copying their opponent’s plays; (2) repeating students preferentially engaged in spiteful behaviour more often than maximising behaviour, with special emphasis on 14 year-olds; (3) most students engaged in reciprocal behaviour from ages 12 to 16, as they began developing higher tolerance for their opponent choices. Results for the second experiment suggested that (1) selfish strategies were prevalent until the age of 6, (2) altruistic tendencies emerged since then, and (3) spiteful strategies began being chosen more often by 8 year-olds. These results add to the relatively scarce body of literature on spite and suggest that this type of behaviour is closely tied with other-regarding preferences, parochialism and the children’s stages of development.

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ABSTRACT In 1979 Nicaragua, under the Sandinistas, experienced a genuine, socialist, full scale, agrarian revolution. This thesis examines whether Jeffery Paige's theory of agrarian revolutions would have been successful in predicting this revolution and ln predicting non-revolution in the neighboring country of Honduras. The thesis begins by setting Paige's theory in the tradition of radical theories of revolution. It then derives four propositions from Paige's theory which suggest the patterns of export crops, land tenure changes and class configurations which are necessary for an agrarian and socialist revolution. These propositions are tested against evidence from the twentieth century histories of economic, social and political change in Nicaragua and Honduras. The thesis concludes that Paige's theory does help to explain the occurrence of agrarian revolution in Nicaragua and non-revolution in Honduras. A fifth proposition derived from Paige's theory proved less useful in explaining the specific areas within Nicaragua that were most receptive to Sandinista revolutionary activity.

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This investigation comprises a comparison of experimental and theoretical dechanneling of MeV protons in copper single crystals. Dechanneling results when an ion's transverse energy increases to the value where the ion can undergo small impact parameter collisions with individual atoms. Depth dependent dechanneling rates were determined as functions of lattice temperature, ion beam energy and crystal axis orientation. Ion beam energies were IMeV and 2MeV,temperatures ranged from 35 K to 280 K and the experiment was carried out along both the (lOa) and <110) axes. Experimental data took the form of aligned and random Rutherford backscattered energy spectra. Dechanneling rates were extracted from these spectra using a single scattering theory that took explicit account of the different stopping powers experienced by channeled and dechanneled ions and also included a correction factor to take into account multiple scattering effects along the ion's trajectory. The assumption of statistical equilibrium and small angle scattering of the channeled ions allows a description of dechanneling in terms of the solution of a diffusion like equation which contains a so called diffusion function. The diffusion function is shown to be related to the increase in average transverse energy. Theoretical treatments of increase in average transverse energy due to collisions of projectiles with channel electrons and thermal perturbations in the lattice potential are reviewed. Using the diffusion equation and the electron density in the channel centre as a fitting parameter dechanneling rates are extracted. Excellent agreement between theory and experiment has been demonstrated. Electron densities determined in the fitting procedure appear to be realistic. The surface parameters show themselves to be good indicators of the quality of the crystal.

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Fifty-six percent of Canadians, 20 years of age and older, are inactive (Canadian Community Health Survey, 200012001). Research has indicated that one of the most dramatic declines in population physical activity occurs between adolescence and young adulthood (Melina, 2001; Stephens, Jacobs, & White, 1985), a time when individuals this age are entering or attending college or university. Colleges and universities have generally been seen as environments where physical activity and sport can be promoted and accommodated as a result of the available resources and facilities (Archer, Probert, & Gagne, 1987; Suminski, Petosa, Utter, & Zhang, 2002). Intramural sports, one of the most common campus recreational sports options available for post-secondary students, enable students to participate in activities that are suited for different levels of ability and interest (Lewis, Jones, Lamke, & Dunn, 1998). While intramural sports can positively affect the physical activity levels and sport participation rates of post-secondary students, their true value lies in their ability to encourage sport participation after school ends and during the post-school lives of graduates (Forrester, Ross, Geary, & Hall, 2007). This study used the Sport Commitment Model (Scanlan et aI., 1993a) and the Theory of Planned Behaviour (Ajzen, 1991) with post secondary intramural volleyball participants in an effort to examine students' commitment to intramural sport and 1 intentions to participate in intramural sports. More specifically, the research objectives of this study were to: (1.) test the Sport Commitment Model with a sample of postsecondary intramural sport participants(2.) determine the utility of the sixth construct, social support, in explaining the sport commitment of post-secondary intramural sport participants; (3.) determine if there are any significant differences in the six constructs of IV the SCM and sport commitment between: gender, level of competition (competitive A vs. B), and number of different intramural sports played; (4.) determine if there are any significant differences between sport commitment levels and constructs from the Theory of Planned Behaviour (attitudes, subjective norms, perceived behavioural control, and intentions); (5.) determine the relationship between sport commitment and intention to continue participation in intramural volleyball, continue participating in intramurals and continuing participating in sport and physical activity after graduation; and (6.) determine if the level of sport commitment changes the relationship between the constructs from the Theory of Planned Behaviour. Of the 318 surveys distributed, there were 302 partiCipants who completed a usable survey from the sample of post-secondary intramural sport participants. There was a fairly even split of males and females; the average age of the students was twenty-one; 90% were undergraduate students; for approximately 25% of the students, volleyball was the only intramural sport they participated in at Brock and most were part of the volleyball competitive B division. Based on the post-secondary students responses, there are indications of intent to continue participation in sport and physical activity. The participation of the students is predominantly influenced by subjective norms, high sport commitment, and high sport enjoyment. This implies students expect, intend and want to 1 participate in intramurals in the future, they are very dedicated to playing on an intramural team and would be willing to do a lot to keep playing and students want to participate when they perceive their pursuits as enjoyable and fun, and it makes them happy. These are key areas that should be targeted and pursued by sport practitioners.

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The purpose of this research study was to develop a conceptual model through the use of a grounded theory approach, which explains how trigger events are related to leadership development. Trigger events are experience that cause developmental growth and may result in an increased ability to lead (Luthans and Avolio (2003). In this study, there were two phases of data collection. First participants completed the Washington University Sentence Completion Test (WUSCT), where their respective leadership developmental stage was measured. Second, participants were involved in two in-depth interviews where an understanding was reached as to how various trigger events have impacted their leadership development. From these data, a conceptual model was developed to explain the relationship between trigger events and leadership development. Participants described trigger events as being important developmental periods, during which time they grew as people and became more capable leaders.

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We provide an algorithm that automatically derives many provable theorems in the equational theory of allegories. This was accomplished by noticing properties of an existing decision algorithm that could be extended to provide a derivation in addition to a decision certificate. We also suggest improvements and corrections to previous research in order to motivate further work on a complete derivation mechanism. The results presented here are significant for those interested in relational theories, since we essentially have a subtheory where automatic proof-generation is possible. This is also relevant to program verification since relations are well-suited to describe the behaviour of computer programs. It is likely that extensions of the theory of allegories are also decidable and possibly suitable for further expansions of the algorithm presented here.

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Photosynthesis is a process in which electromagnetic radiation is converted into chemical energy. Photosystems capture photons with chromophores and transfer their energy to reaction centers using chromophores as a medium. In the reaction center, the excitation energy is used to perform chemical reactions. Knowledge of chromophore site energies is crucial to the understanding of excitation energy transfer pathways in photosystems and the ability to compute the site energies in a fast and accurate manner is mandatory for investigating how protein dynamics ef-fect the site energies and ultimately energy pathways with time. In this work we developed two software frameworks designed to optimize the calculations of chro-mophore site energies within a protein environment. The first is for performing quantum mechanical energy optimizations on molecules and the second is for com-puting site energies of chromophores in a fast and accurate manner using the polar-izability embedding method. The two frameworks allow for the fast and accurate calculation of chromophore site energies within proteins, ultimately allowing for the effect of protein dynamics on energy pathways to be studied. We use these frame-works to compute the site energies of the eight chromophores in the reaction center of photosystem II (PSII) using a 1.9 Å resolution x-ray structure of photosystem II. We compare our results to conflicting experimental data obtained from both isolat-ed intact PSII core preparations and the minimal reaction center preparation of PSII, and find our work more supportive of the former.

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BACKGROUND: HIV-1 Vpu targets newly synthesized CD4 receptor for rapid degradation by a process reminiscent of endoplasmic reticulum (ER)-associated protein degradation (ERAD). Vpu is thought to act as an adaptor protein, connecting CD4 to the ubiquitin (Ub)-proteasome degradative system through an interaction with beta-TrCP, a component of the SCFbeta-TrCP E3 Ub ligase complex. RESULTS: Here, we provide direct evidence indicating that Vpu promotes trans-ubiquitination of CD4 through recruitment of SCFbeta-TrCP in human cells. To examine whether Ub conjugation occurs on the cytosolic tail of CD4, we substituted all four Ub acceptor lysine residues for arginines. Replacement of cytosolic lysine residues reduced but did not prevent Vpu-mediated CD4 degradation and ubiquitination, suggesting that Vpu-mediated CD4 degradation is not entirely dependent on the ubiquitination of cytosolic lysines and as such might also involve ubiquitination of other sites. Cell fractionation studies revealed that Vpu enhanced the levels of ubiquitinated forms of CD4 detected in association with not only the ER membrane but also the cytosol. Interestingly, significant amounts of membrane-associated ubiquitinated CD4 appeared to be fully dislocated since they could be recovered following sodium carbonate salt treatment. Finally, expression of a transdominant negative mutant of the AAA ATPase Cdc48/p97 involved in the extraction of ERAD substrates from the ER membrane inhibited Vpu-mediated CD4 degradation. CONCLUSION: Taken together, these results are consistent with a model whereby HIV-1 Vpu targets CD4 for degradation by an ERAD-like process involving most likely poly-ubiquitination of the CD4 cytosolic tail by SCFbeta-TrCP prior to dislocation of receptor molecules across the ER membrane by a process that depends on the AAA ATPase Cdc48/p97.