960 resultados para First-principles calculations


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This thesis argues that one type of multinational entity – the multinational bank – poses particularly significant challenges to the international tax regime in terms of its current profit allocation rules. Multinational banks are a unique subset of multinational entities, and as a consequence of their unique traits, the traditional international tax regime foes not yield an optimal interjurisdictional allocation of taxing rights. The opportunity for tax minimisation, achievable because of the unique traits, and realised through exploitation of the traditional source and transfer pricing regime, results in a jurisdictional distribution of taxing rights which does not reflect economic reality. There are two distinct ways in which the traditional international tax regime fails to reflect economic activity. The first way that economic activity may not be reflected in the distribution of the taxing rights to income from multinational banking is through the application of traditional source rules. The traditional sources rules allocate income where transactions are completed rather than where the intermediation services are arranged. As a result of their unique commercial role as financial intermediaries, by separating intermediary economic activity from legal transactions with third parties, multinational banks may distort the true location of the activity giving rise to income. The second way in which the traditional tax regime may fail to reflect economic activity is through the traditional transfer pricing regime requiring related or internal transaction to be undertaken at an arm’s length price. The arm’s length pricing requirement is theoretically deficient in its failure to recognise the highly integrated nature of multinational banking. In practice, the arm’s length pricing requirement is also difficult, if not impossible, to apply to multinational banks because of the requirement of comparability. The difficulties associated with the current model have resulted in a subtle move by multinational banks towards global formulary apportionment. This thesis concludes that, for the international taxation of multinational banks, the current source regime should be replaced with a system that allocates profits for tax purposes on the basis of income source, with source determined using a unitary taxation or global formulary apportionment system. It is argued that global formulary apportionment is a theoretically superior model that provides both jurisdiction to tax and allocated profits on the basis of the economic activity that generates the income.

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The substantive field of the thesis is the sociology of distance education. The issues investigated centre on the relationship between off-campus students and the institutions of higher education with which they enrol, in which the first year experience is construed as an encounter between the students’ personal contexts and institutional cultures. A theoretical framework is constructed which synthcsises elements of phenomenology, hermeneutics and feminist theory. The author reports research into the way a small sample of people experienced off-campus study. The students selected resided in Victoria, Australia, and were enrolled with one of two Victorian tertiary institutions: the (then) Gippsland Institute of Advanced Education and Deakin University. Using a case study approach, the subjective experiences of the students were studied by means of a series of interviews which took place at their homes or places of employment in the period January 1988 to November 1989. Methodological issues relating to the application of hermeneutic principles to the use of interviews in educational research are explored. The results of the interpretation of the interview material are presented in terms of an integrationist model of socialisation. The thesis argued is that certain theoretical and practical issues in distance education are best understood as social and cultural phenomena rather than as technical problems. The implications of the findings about the effects of gender and culture on student experience are discussed in relation to the issues of access and equity, student support, and models of teaching and learning.

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We demonstrated for the first time by ab initio density functional calculation and molecular dynamics simulation that C0.5(BN)0.5 armchair single-walled nanotubes (NT) are gapless semiconductors and can be spontaneously formed via the hybrid connection of graphene/BN Nanoribbons (GNR/BNNR) at room temperature. The direct synthesis of armchair C0.5(BN)0.5 via the hybrid connection of GNR/BNNR is predicted to be both thermodynamically and dynamically stable. Such novel armchair C0.5(BN)0.5 NTs possess enhanced conductance as that observed in GNRs. Additionally, the zigzag C0.5(BN)0.5 SWNTs are narrow band gap semiconductors, which may have potential application for light emission. In light of recent experimental progress and the enhanced degree of control in the synthesis of GNRs and BNNR, our results highlight an interesting avenue for synthesizing a novel specific type of C0.5(BN)0.5 nanotube (gapless or narrow direct gap semiconductor), with potentially important applications in BNC-based nanodevices.

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Most science educators and researchers will agree that the laboratory experience ranks as a major factor that influences students’ attitudes to their science courses. Consequently, good laboratory programs should play a major role in influencing student learning and performance. The laboratory program can be pivotal in defining a student's experience in the sciences, and if done poorly, can be a major contributing factor in causing disengagement from the subject area. The challenge remains to provide students with laboratory activities that are relevant, engaging and offer effective learning opportunities.

The Advancing Science by Enhancing Learning in the Laboratory (ASELL) project has developed over the last 10 years with the aim of improving the quality of learning in undergraduate laboratories, providing a validated means of evaluating the laboratory experience of students and effective professional development for academic staff. After successful development in chemistry and trials using the developed principles in physics and biology, the project has now expanded to include those disciplines. This paper will discuss the activities of ASELL and provide a report about the first ASELL science workshop held at the University of Adelaide in April 2010, present some views of academic and student delegates, and make comparisons with other workshops.
Introduction

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Equity has a long history in education. When compulsory schooling was first introduced in industrialising nations in the mid 1800s, many advocates saw it as a way of improving the circumstances of the poorest and most disadvantaged in their communities. But access to schooling did not prove to be the great equaliser that some had hoped. Instead, it became central in the reproduction of social and economic inequalities (Bourdieu & Passeron 1977). High academic achievement became highly correlated with high socioeconomic status, and vice versa (Teese & Polesel 2003). In Australia, the Karmel Report (1973) proved to be a watershed moment in naming the equity problem in schooling and, among other things, gave rise to the Disadvantaged Schools Program (DSP): an attempt to level the playing field albeit by ‘running twice as hard’ (Connell at al. 1991). Almost two decades later, A Fair Chance for All (1990) signalled official concern for equity in Australian higher education. While access to university was not to be universal, it was to be equitable; all social groups in the Australian population were to be proportionally represented among its university students. Today, Australia is still grappling with the inequities in its schooling and higher education systems, highlighted by renewed interest by governments to address the issues. Although not of the same order of magnitude, there now appears to be an emerging policy agenda around equity in VET. Has equity’s time come for VET? This paper canvasses the history of equity in Australian schooling and higher education, with a view to drawing out principles to inform a rejuvenated equity agenda in vocational education and training.

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In this paper I want to make the case for creating spaces in tertiary education for marginalised Australians. And I want to distinguish this from creating places for them. The reason for focusing on the first rather than the second is that I think we have been better at creating places than spaces for students from equity groups, although our track record in relation to their place in tertiary education is not very good either.

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Titrations are common laboratory exercises in high school and university chemistry courses, because they are easy, relatively inexpensive, and they illustrate a number of fundamental chemical principles. While students have little difficulty with calculations involving a single titration step, there is a significant leap in conceptual difficulty when “scaling-up” to more involved titration calculations with two or more steps. Currently, there is no alternative approach for students who are unable to follow the standard textbook method for titration calculations. This paper presents a new method of setting out the titration calculations, which helps these weaker students to better organize the data. The connection between the new method and current models of learning is discussed to explain why the tabular approach is successful for students who have difficulty following the standard textbook method.

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The calculation of the first few moments of elution peaks is necessary to determine: the amount of component in the sample (peak area or zeroth moment), the retention factor (first moment), and the column efficiency (second moment). It is a time consuming and tedious task for the analyst to perform these calculations, thus data analysis is generally completed by data stations associated to modern chromatographs. However, data acquisition software is a black box which provides no information to chromatographers on how their data are treated. These results are too important to be accepted on blind faith. The location of the peak integration boundaries is most important. In this manuscript, we explore the relationships between the size of the integration area, the relative position of the peak maximum within this area, and the accuracy of the calculated moments. We found that relationships between these parameters do exist and that computers can be programmed with relatively simple routines to automatize the extraction of key peak parameters and to select acceptable integration boundaries. It was also found that the most accurate results are obtained when the S/N exceeds 200.

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BACKGROUND: Treatment strategies for mental disorders may vary according to illness stage. However no data currently exist to guide treatment in first episode psychotic mania. The aim of this study was to compare the safety and efficacy profile of chlorpromazine and olanzapine, as add-on to lithium, in patients with a first episode of psychotic mania, expecting better safety profile and adherence to olanzapine but similar efficacy for both treatments. METHODS: Data from 83 patients were collected in an 8-week randomised controlled trial on clinical variables, side effects, vital signs, and weight. Analyses of treatment differences over time were based on intent-to-treat principles. Kaplan-Meier estimated survival curves were used to analyse time-to-event data and mixed effects models repeated measures analysis of variance were used to determine treatment group differences over time on safety and efficacy measures. RESULTS: Ethics committee approval to delay informed consent procedure until recovery from the acute episode allowed the inclusion of 83 patients highly representative of those treated in the public sector. Contrary to our hypotheses, safety profile of both medications was similar. A signal for higher rate (P=.032) and earlier occurrence (P=.043) of mania remission was observed in the olanzapine group which did not survive correction for multiple comparisons. CONCLUSIONS: Olanzapine and chlorpromazine have a similar safety profile in a uniquely representative cohort of patients with first episode psychotic mania. The possibility for a greater impact of olanzapine on manic symptoms leading to earlier remission of the episode needs exploration in a large sample.

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We make three contributions to the theory of contracting under asymmetric information. First, we establish a competitive analog to the revelation principIe which we call the implementation principIe. This principIe provides a complete characterization of all incentive compatible, indirect contracting mechanisms in terms of contract catalogs (or menus), and allows us to conclude that in competi tive contracting situations, firms in choosing their contracting strategies can restrict attention, without loss of generality, to contract catalogs. Second, we establish a competi tive taxation principIe. This principIe, a refinement of the implementation principIe, provides a complete characterization of all implementable nonlinear pricing schedules in terms of product-price catalogs and allows us to reduce any game played over nonlinear pricing schedules to a strategically equivalent game played over product-price catalogs. Third, using the competitive taxation principIe and a recent result due to Reny (1999) on the existence of Nash equilibria in discontinuous games, we demonstrate the existence of a N ash equilibrium for the mixed extension of the nonlinear pricing game.

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O presente trabalho relata um estudo sobre a aplicação de duas metodologias diferentes do processo ensino-aprendizagem da disciplina Estatística no curso de Formação de Psicologia da Faculdade de Humanidades Pedro II. O estudo empírico realizou-se no primeiro semestre letivo de 1984. Utilizou-se um plano de pesquisa quase-experimental, com o modelo pré-teste/pós-teste. Formaram-se dois grupos intactos. O primeiro grupo constava de 64 sujeitos e o segundo de 66 sujeitos. Foram aplicadas, respectivamente, a metodologia Renovadora, que tinha por objetivo a aprendizagem através da compreensão e da aplicabilidade de conceitos e princípios estatísticos, e a metodologia Tradicional que implicava na aprendizagem por memorização dos princípios e automatização na execução dos cálculos. Os resultados do tratamento estatístico, considerando-se o nível de significância de 0,05, evidenciou não haver diferença estatisticamente significativa entre as duas metodologias de ensino da disciplina Estatística, tanto no que se refere à atitude quanto no que se refere ao aproveitamento.

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Foreign capital and institutional investors play a key role in the Brazilian capital and financial markets. Internationally promoted regulatory patterns, especially IOSCO principles, have been increasingly influencing administrative rule making by the Brazilian Securities and Exchange Commission (CVM) as well as the adoption of transnational rules in Brazil by means of self-regulatory activity. Even though there is a certain level of convergence of market regulatory standards at the transnational level, implementation and enforcement of rules remains essentially domestic. We analyze two case studies regarding the transposition of international standards into the Brazilian legal system, which illustrate this tension between the transnational and domestic dimensions of financial markets regulation. The first case concerns a CVM rule on disclosure of executive compensation and the its interpretation by local courts. The second case refers to the adoption of suitability rules.

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In this dissertation, the theoretical principles governing the molecular modeling were applied for electronic characterization of oligopeptide α3 and its variants (5Q, 7Q)-α3, as well as in the quantum description of the interaction of the aminoglycoside hygromycin B and the 30S subunit of bacterial ribosome. In the first study, the linear and neutral dipeptides which make up the mentioned oligopeptides were modeled and then optimized for a structure of lower potential energy and appropriate dihedral angles. In this case, three subsequent geometric optimization processes, based on classical Newtonian theory, the semi-empirical and density functional theory (DFT), explore the energy landscape of each dipeptide during the search of ideal minimum energy structures. Finally, great conformers were described about its electrostatic potential, ionization energy (amino acids), and frontier molecular orbitals and hopping term. From the hopping terms described in this study, it was possible in subsequent studies to characterize the charge transport propertie of these peptides models. It envisioned a new biosensor technology capable of diagnosing amyloid diseases, related to an accumulation of misshapen proteins, based on the conductivity displayed by proteins of the patient. In a second step of this dissertation, a study carried out by quantum molecular modeling of the interaction energy of an antibiotic ribosomal aminoglicosídico on your receiver. It is known that the hygromycin B (hygB) is an aminoglycoside antibiotic that affects ribosomal translocation by direct interaction with the small subunit of the bacterial ribosome (30S), specifically with nucleotides in helix 44 of the 16S ribosomal RNA (16S rRNA). Due to strong electrostatic character of this connection, it was proposed an energetic investigation of the binding mechanism of this complex using different values of dielectric constants (ε = 0, 4, 10, 20 and 40), which have been widely used to study the electrostatic properties of biomolecules. For this, increasing radii centered on the hygB centroid were measured from the 30S-hygB crystal structure (1HNZ.pdb), and only the individual interaction energy of each enclosed nucleotide was determined for quantum calculations using molecular fractionation with conjugate caps (MFCC) strategy. It was noticed that the dielectric constants underestimated the energies of individual interactions, allowing the convergence state is achieved quickly. But only for ε = 40, the total binding energy of drug-receptor interaction is stabilized at r = 18A, which provided an appropriate binding pocket because it encompassed the main residues that interact more strongly with the hygB - C1403, C1404, G1405, A1493, G1494, U1495, U1498 and C1496. Thus, the dielectric constant ≈ 40 is ideal for the treatment of systems with many electrical charges. By comparing the individual binding energies of 16S rRNA nucleotides with the experimental tests that determine the minimum inhibitory concentration (MIC) of hygB, it is believed that those residues with high binding values generated bacterial resistance to the drug when mutated. With the same reasoning, since those with low interaction energy do not influence effectively the affinity of the hygB in its binding site, there is no loss of effectiveness if they were replaced.

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The Coulomb gauge has at least two advantages over other gauge choices in that bound states between quarks and studies of confinement are easier to understand in this gauge. However, perturbative calculations, namely Feynman loop integrations, are not well defined (there are the so-called energy integrals) even within the context of dimensional regularization. Leibbrandt and Williams proposed a possible cure to such a problem by splitting the space-time dimension into D = ω + ρ, i.e., introducing a specific parameter ρ to regulate the energy integrals. The aim of our work is to apply the negative dimensional integration method (NDIM) to the Coulomb gauge integrals using the recipe of split-dimension parameters and present complete results - finite and divergent parts - to the one- and two-loop level for arbitrary exponents of the propagators and dimension.

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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)