953 resultados para ab initio and DFT electronic structure methods


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This paper describes the results of atmospheric corrosion testing and of an examination of patina samples from Brisbane, Denmark, Sweden, France, USA and Austria. The aim was threefold: (1) to determine the structure of natural patinas and to relate their structure to their appearance in service and to the atmospheric corrosion of copper; (2) to understand why a brown rust coloured layer forms on the surface of some copper patinas; (3) to understand why some patinas are still black in colour despite being of significant age. During the atmospheric corrosion of copper, a two-layer patina forms on the copper surface. Cuprite is the initial corrosion product and cuprite is always the patina layer in contact with the copper. The growth laws describing patina formation indicate that the decreasing corrosion rate with increasing exposure time is due to the protective nature of the cuprite layer. The green patinas were typically characterised by an outer layer of brochantite, which forms as individual crystals on the surface of the cuprite layer, probably by a precipitation reaction from an aqueous surface layer on the cuprite layer. Natural patinas come in a variety of colours. The colour is controlled by the amount of the patina and its chemical composition. Thin patinas containing predominantly cuprite were black. If the patina was sufficiently thick, and the [Fe]/[Cu] ratio was low, then the patina was green, whereas if the [Fe]/[Cu] ratio was approximately 10 at%, then the patina is rust brown in colour. The iron was in solid solution in the brochantite, which might be designated as a (copper/iron) hydroxysulphate. In the brown patinas examined, the iron was distributed predominately in the outermost part of the patina. (c) 2005 Elsevier Ltd. All rights reserved.

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Titanium containing wormhole-like mesoporous silicas, denoted Ti-HMS, synthesized both via the hydrothermal synthesis route and the post synthesis grafting technique, known as molecular designed dispersion, have been successfully applied in the gas phase oxidation of Toluene to CO and CO2. Selectivity towards CO2 for all catalysts, at temperatures between 400-600degreesC, was above 80%. Benzene and benzaldehyde were observed at temperatures above 450degreesC, but in very low concentrations. The conversion of toluene was shown to increase significantly when the V-TEX/N-MESO ratios were increased from 0.07 to 0.84. No significant difference in catalytic activity was observed for catalysts prepared via the different synthesis techniques. The catalytic activity also depends on the concentration of tetrahedrally coordinated titanium atoms and not on the total concentration of titanium in the catalyst.

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Contrary to the long-received theory of FDI, interest rates or rates of return can motivate foreign direct investment (FDI) in concert with the benefits of direct ownership. Thus, access to investor capital and capital markets is a vital component of the multinational’s competitive market structure. Moreover, multinationals can use their superior financial capacity as a competitive advantage in exploiting FDI opportunities in dynamic markets. They can also mitigate higher levels of foreign business risks under dynamic conditions by shifting more financial risk to creditors in the host economy. Furthermore, the investor’s expectation of foreign business risk necessarily commands a risk premium for exposing their equity to foreign market risk. Multinationals can modify the profit maximization strategy of their foreign subsidiaries to maximize growth or profits to generate this risk premium. In this context, we investigate how foreign subsidiaries manage their capital funding, business risk, and profit strategies with a diverse sample of 8,000 matched parents and foreign subsidiary accounts from multiple industries in 38 countries.We find that interest rates, asset prices, and expectations in capital markets have a significant effect on the capital movements of foreign subsidiaries. We also find that foreign subsidiaries mitigate their exposure to foreign business risk by modifying their capital structure and debt maturity. Further, we show how the operating strategy of foreign subsidiaries affects their preference for growth or profit maximization. We further show that superior shareholder value, which is a vital link for access to capital for funding foreign expansion in open market economies, is achieved through maintaining stability in the rate of growth and good asset utilization.

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FDI plays a key role in development, particularly in resource-constrained transition economies of Central and Eastern Europe with relatively low savings rates. Gains from technology transfer play a critical role in motivating FDI, yet potential for it may be hampered by a large technology gap between the source and host country. While the extent of this gap has traditionally been attributed to education, skills and capital intensity, recent literature has also emphasized the possible role of institutional environment in this respect. Despite tremendous interest among policy-makers and academics to understand the factors attracting FDI (Bevan and Estrin, 2000; Globerman and Shapiro, 2003) our knowledge about the effects of institutions on the location choice and ownership structure of foreign firms remains limited. This paper attempts to fill this gap in the literature by examining the link between institutions and foreign ownership structures. To the best of our knowledge, Javorcik (2004) is the only papers, which use firm-level data to analyse the role of institutional quality on an outward investor’s entry mode in transition countries. Our paper extends Javorcik (2004) in a number of ways: (a) rather than a cross-section, we use panel data for the period 1997-2006; (b) rather than a binary variable, we use the percentage foreign ownership as continuous variable; (c) we consider multi-dimensional institutional variables, such as corruption, intellectual property rights protection and government stability. We also use factor analysis to generate a composite index of institutional quality and see how stronger institutional environment could affect foreign ownership; (d) we explore how the distance between institutional environment in source and host countries affect foreign ownership in a host country. The firm-level data used includes both domestic and foreign firms for the period 1997-2006 and is drawn from ORBIS, a commercially available dataset provided by Bureau van Dijk. In order to examine the link between institutions and foreign ownership structures, we estimate four log-linear ownership equations/specifications augmented by institutional and other control variables. We find evidence that the decision of a foreign firm to either locate its subsidiary or acquire an existing domestic firm depends not only on factor cost differences but also on differences in institutional environment between the host and source countries.

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The timeline imposed by recent worldwide chemical legislation is not amenable to conventional in vivo toxicity testing, requiring the development of rapid, economical in vitro screening strategies which have acceptable predictive capacities. When acquiring regulatory neurotoxicity data, distinction on whether a toxic agent affects neurons and/or astrocytes is essential. This study evaluated neurofilament (NF) and glial fibrillary acidic protein (GFAP) directed single-cell (S-C) ELISA and flow cytometry as methods for distinguishing cell-specific cytoskeletal responses, using the established human NT2 neuronal/astrocytic (NT2.N/A) co-culture model and a range of neurotoxic (acrylamide, atropine, caffeine, chloroquine, nicotine) and non-neurotoxic (chloramphenicol, rifampicin, verapamil) test chemicals. NF and GFAP directed flow cytometry was able to identify several of the test chemicals as being specifically neurotoxic (chloroquine, nicotine) or astrocytoxic (atropine, chloramphenicol) via quantification of cell death in the NT2.N/A model at cytotoxic concentrations using the resazurin cytotoxicity assay. Those neurotoxicants with low associated cytotoxicity are the most significant in terms of potential hazard to the human nervous system. The NF and GFAP directed S-C ELISA data predominantly demonstrated the known neurotoxicants only to affect the neuronal and/or astrocytic cytoskeleton in the NT2.N/A cell model at concentrations below those affecting cell viability. This report concluded that NF and GFAP directed S-C ELISA and flow cytometric methods may prove to be valuable additions to an in vitro screening strategy for differentiating cytotoxicity from specific neuronal and/or astrocytic toxicity. Further work using the NT2.N/A model and a broader array of toxicants is appropriate in order to confirm the applicability of these methods.

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Orthodox contingency theory links effective organisational performance to compatible relationships between the environment and organisation strategy and structure and assumes that organisations have the capacity to adapt as the environment changes. Recent contributions to the literature on organisation theory claim that the key to effective performance is effective adaptation which in turn requires the simultaneous reconciliation of efficiency and innovation which is afforded by an unique environment-organisation configuration. The literature on organisation theory recognises the continuing confusion caused by the fragmented and often conflicting results from cross-sectional studies. Although the case is made for longitudinal studies which comprehensively describe the evolving relationship between the environment and the organisation there is little to suggest how such studies should be executed in practice. Typically the choice is between the approaches of the historicised case study and statistical analysis of large populations which examine the relationship between environment and organisation strategy and/or structure and ignore the product-process relationship. This study combines the historicised case study and the multi-variable and ordinal scale approach of statistical analysis to construct an analytical framework which tracks and exposes the environment-organisation-performance relationship over time. The framework examines changes in the environment, strategy and structure and uniquely includes an assessment of the organisation's product-process relationship and its contribution to organisational efficiency and innovation. The analytical framework is applied to examine the evolving environment-organisation relationship of two organisations in the same industry over the same twenty-five year period to provide a sector perspective of organisational adaptation. The findings demonstrate the significance of the environment-organisation configuration to the scope and frequency of adaptation and suggest that the level of sector homogeneity may be linked to the level of product-process standardisation.

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This thesis is an exploration of the organisation and functioning of the human visual system using the non-invasive functional imaging modality magnetoencephalography (MEG). Chapters one and two provide an introduction to the ‘human visual system and magnetoencephalographic methodologies. These chapters subsequently describe the methods by which MEG can be used to measure neuronal activity from the visual cortex. Chapter three describes the development and implementation of novel analytical tools; including beamforming based analyses, spectrographic movies and an optimisation of group imaging methods. Chapter four focuses on the use of established and contemporary analytical tools in the investigation of visual function. This is initiated with an investigation of visually evoked and induced responses; covering visual evoked potentials (VEPs) and event related synchronisation/desynchronisation (ERS/ERD). Chapter five describes the employment of novel methods in the investigation of cortical contrast response and demonstrates distinct contrast response functions in striate and extra-striate regions of visual cortex. Chapter six use synthetic aperture magnetometry (SAM) to investigate the phenomena of visual cortical gamma oscillations in response to various visual stimuli; concluding that pattern is central to its generation and that it increases in amplitude linearly as a function of stimulus contrast, consistent with results from invasive electrode studies in the macaque monkey. Chapter seven describes the use of driven visual stimuli and tuned SAM methods in a pilot study of retinotopic mapping using MEG; finding that activity in the primary visual cortex can be distinguished in four quadrants and two eccentricities of the visual field. Chapter eight is a novel implementation of the SAM beamforming method in the investigation of a subject with migraine visual aura; the method reveals desynchronisation of the alpha and gamma frequency bands in occipital and temporal regions contralateral to observed visual abnormalities. The final chapter is a summary of main conclusions and suggested further work.

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Independent studies have shown that candidate genes for dyslexia and specific language impairment (SLI) impact upon reading/language-specific traits in the general population. To further explore the effect of disorder-associated genes on cognitive functions, we investigated whether they play a role in broader cognitive traits. We tested a panel of dyslexia and SLI genetic risk factors for association with two measures of general cognitive abilities, or IQ, (verbal and non-verbal) in the Avon Longitudinal Study of Parents and Children (ALSPAC) cohort (N>5,000). Only the MRPL19/C2ORF3 locus showed statistically significant association (minimum P = 0.00009) which was further supported by independent replications following analysis in four other cohorts. In addition, a fifth independent sample showed association between the MRPL19/C2ORF3 locus and white matter structure in the posterior part of the corpus callosum and cingulum, connecting large parts of the cortex in the parietal, occipital and temporal lobes. These findings suggest that this locus, originally identified as being associated with dyslexia, is likely to harbour genetic variants associated with general cognitive abilities by influencing white matter structure in localised neuronal regions.

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Research partially supported by a grant of Caja de Ahorros del Mediterraneo.

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This paper looks at potential distribution network stability problems under the Smart Grid scenario. This is to consider distributed energy resources (DERs) e.g. renewable power generations and intelligent loads with power-electronic controlled converters. The background of this topic is introduced and potential problems are defined from conventional power system stability and power electronic system stability theories. Challenges are identified with possible solutions from steady-state limits, small-signal, and large-signal stability indexes and criteria. Parallel computation techniques might be included for simulation or simplification approaches are required for a largescale distribution network analysis.

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We evaluated how changes in nutrient supply altered the composition of epiphytic and benthic microalgal communities in a Thalassia testudinum (turtle grass) bed in Florida Bay. We established study plots at four sites in the bay and added nitrogen (N) and phosphorus (P) to the sediments in a factorial design. After 18, 24, and 30 months of fertilization we measured the pigment concentrations in the epiphytic and benthic microalgal assemblages using high performance liquid chromatography. Overall, the epiphytic assemblage was P-limited in the eastern portion of the bay, but each phototrophic group displayed unique spatial and temporal responses to N and P addition. Epiphytic chlorophyll a, an indicator of total microalgal load, and epiphytic fucoxanthin, an indicator of diatoms, increased in response to P addition at one eastern bay site, decreased at another eastern bay site, and were not affected by P or N addition at two western bay sites. Epiphytic zeaxanthin, an indicator of the cyanobacteria/coralline red algae complex, and epiphytic chlorophyll b, an indicator of green algae, generally increased in response to P addition at both eastern bay sites but did not respond to P or N addition in the western bay. Benthic chlorophyll a, chlorophyll b, fucoxanthin, and zeaxanthin showed complex responses to N and P addition in the eastern bay, suggesting that the benthic assemblage is limited by both N and P. Benthic assemblages in the western bay were variable over time and displayed few responses to N or P addition. The contrasting nutrient limitation patterns between the epiphytic and benthic communities in the eastern bay suggest that altering nutrient input to the bay, as might occur during Everglades restoration, can shift microalgal community structure, which may subsequently alter food web support for upper trophic levels.

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Natural environmental gradients provide important information about the ecological constraints on plant and microbial community structure. In a tropical peatland of Panama, we investigated community structure (forest canopy and soil bacteria) and microbial community function (soil enzyme activities and respiration) along an ecosystem development gradient that coincided with a natural P gradient. Highly structured plant and bacterial communities that correlated with gradients in phosphorus status and soil organic matter content characterized the peatland. A secondary gradient in soil porewater NH4 described significant variance in soil microbial respiration and β-1-4-glucosidase activity. Covariation of canopy and soil bacteria taxa contributed to a better understanding of ecological classifications for biotic communities with applicability for tropical peatland ecosystems of Central America. Moreover, plants and soils, linked primarily through increasing P deficiency, influenced strong patterning of plant and bacterial community structure related to the development of this tropical peatland ecosystem.

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In an attempt to improve students' functional understanding of plagiarism a variety of approaches were tried within the context of a more comprehensive information literacy program. Sessions were taught as a one hour "module" inside a required communications skills class at a small private university. Approaches taken included control sessions (a straightforward PowerPoint presentation of the material), direct instruction sessions (featuring mostly direct lecture but with some seatwork as well), and student-centered sessions (utilizing role playing and group exercises). Students were taught basic content and definitions regarding plagiarism, what circumstances or instances constitute plagiarism, where to go for help in avoiding plagiarism, and what constitutes appropriate paraphrasing and citation. Pre-test and post-test scores determined students' functional understanding primarily by their ability to recognize properly and improperly paraphrased text, content understanding by their combined total score on a multiple choice quiz, and their attitude and conceptual understanding by their ability to recognize circumstances which would constitute plagiarism. While students improved across all methods the study was unable to identify one that performed significantly better than the others. The results supported the need for more education with regard to plagiarism and suggested a need for perhaps more time on task and/or a mixed approach towards conveying the content.