Basis set convergence in Hartree-Fock calculations of some diatomic molecules containing first and second-row atoms

Investiga-se a convergência de conjuntos de bases em direção ao limite numérico da energia Hartree-Fock (HF) total para as seqüências hierárquicas dos conjuntos de bases XZP e ccpVXZ. Para as duas hierarquias, melhoramentos significativos são obtidos com cada incremento em X. Para estimar o limite do conjunto de base completo, uma forma exponencial foi usada. Entre as várias aproximações consideradas aqui, uma extrapolação exponencial de três parâmetros aplicada aos resultados TZP, QZP e 5ZP deu os limites do conjunto de bases mais precisos. Em adição, energias HF dos orbitais moleculares ocupados mais altos de algumas moléculas diatômicas foram calculadas com o conjunto 5ZP e comparadas com as correspondentes obtidas com o conjunto cc-pV5Z e com um método numérico HF.

Potássio : fontes alternativas, tratamentos térmicos e disponibilidade para plantas de milho (Zea Mays L.)

Nosso país é um dos principais produtores agrícolas do mundo e altamente dependente da importação de fertilizantes, principalmente o potássio. Visando reduzir essa dependência, materiais provenientes de rochas para fornecimento desse elemento estão sendo testados. Este estudo foi divido em dois experimentos: um experimento em laboratório e um em casa de vegetação. O experimento em laboratório teve por objetivo avaliar os diferentes tipos de tratamentos térmicos e extratores, associados a fontes alternativas de potássio, no aumento da disponibilidade de K. O ensaio foi realizado num delineamento experimental inteiramente casualizado num esquema fatorial 4 x 5 x 3, com quatro repetições. Os fatores estudados foram: quatro fontes alternativas de potássio (verdete, fonolito, gnaisse e granito); cinco tratamentos térmicos (radiação em forno micro-ondas; autoclavagem; aquecimento em forno mufla com resfriamento rápido; aquecimento em forno mufla com resfriamento lento; e o material in natura); e três extratores: água, ácido cítrico 2 % e solução Mehlich-1. As extrações foram realizadas utilizando 4 g das fontes alternativas, adicionando-se 40 mL de cada extrator, as amostras foram agitadas, centrifugadas, filtradas e avolumadas. Foram realizadas seis extrações sucessivas e determinada a concentração de potássio nos extratos. Os dados obtidos foram submetidos à análise de variância, sendo seus efeitos desdobrados em contrastes ortogonais. O experimento em casa de vegetação teve por objetivo avaliar o efeito da utilização de fontes alternativas de potássio, submetidas a tratamentos térmicos, no fornecimento de potássio para plantas de milho (Zea mays L.). O delineamento experimental adotado foi em blocos casualizados, em um esquema fatorial (3 x 5) + 1, sendo três fontes alternativas de K (verdete, fonolito e granito), submetidas à cinco diferentes tratamentos (aquecimento em forno mufla com resfriamento lento, aquecimento em forno mufla com resfriamento rápido, radiação em forno micro-ondas, autoclavagem, e o material in natura). As fontes alternativas foram comparadas com o cloreto KCl. Amostras de solo contendo 2 dm³ de TFSA, foram incubadas durante 20 dias. Após a adubação, em cada vaso foram aplicadas as fontes alternativas de potássio. Realizou-se o plantio com cinco sementes de milho e posterior desbaste, deixando três plantas por vaso. Decorridos 40 dias da semeadura, foi realizado o corte da parte aérea das plantas, a coleta de amostras de solo para análise dos teores de potássio e separação das raízes. Os dados obtidos foram submetidos à análise de variância e desdobrados em contrastes ortogonais. Observando os resultados obtidos nos experimentos de laboratório e casa de vegetação, podemos concluir que a fonte alternativa e proporcionou melhores resultados e que possui potencial agronômico para ser utilizada como fonte alternativa de potássio foi o fonolito. Utilizando o fonolito como fonte alternativa de nutrientes, o tratamento térmico que proporcionou melhores resultados foi o com aquecimento em forno mufla, principalmente quando o resfriamento foi realizado lentamente.

Zoltan Kodály: um novo conceito de formação musical e a sua aplicação nas escolas húngaras

Não se torna fácil descrever em poucas páginas a vida, personalidade e obra de alguém, nem comentar o modo como os seus ideais forma postos em prática enquanto viveu e mais tarde pelos seus discípulos. A tarefa torna-se particularmente difícil quando se escreve sobre alguém como Kodály.

Fractional dynamics in DNA

This paper addresses the DNA code analysis in the perspective of dynamics and fractional calculus. Several mathematical tools are selected to establish a quantitative method without distorting the alphabet represented by the sequence of DNA bases. The association of Gray code, Fourier transform and fractional calculus leads to a categorical representation of species and chromosomes.

Structural modification of TiO2 nanorod films with an influence on the photovoltaic efficiency of a dye-sensitized solar cell (DSSC).

TiO2 nanorod films have been deposited on ITO substrates by dc reactive magnetron sputtering technique. The structures of these nanorod films were modified by the variation of the oxygen pressure during the sputtering process. Although all these TiO2 nanorod films deposited at different oxygen pressures show an anatase structure, the orientation of the nanorod films varies with the oxygen pressure. Only a very weak (101) diffraction peak can be observed for the TiO2 nanorod film prepared at low oxygen pressure. However, as the oxygen pressure is increased, the (220) diffraction peak appears and the intensity of this diffraction peak is increased with the oxygen pressure. The results of the SEM show that these TiO2 nanorods are perpendicular to the ITO substrate. At low oxygen pressure, these sputtered TiO2 nanorods stick together and have a dense structure. As the oxygen pressure is increased, these sputtered TiO2 nanorods get separated gradually and have a porous structure. The optical transmittance of these TiO2 nanorod films has been measured and then fitted by OJL model. The porosities of the TiO2 nanorod films have been calculated. The TiO2 nanorod film prepared at high oxygen pressure shows a high porosity. The dye-sensitized solar cells (DSSCs) have been assembled using these TiO2 nanorod films prepared at different oxygen pressures as photoelectrode. The optimum performance was achieved for the DSSC using the TiO2 nanorod film with the highest (220) diffraction peak and the highest porosity.

Estudo Estratigráfico e Paleontológico do Jurássico do Algarve Ocidental

Algarve Province, Southern Portugal, corresponds in part to a meso-cenozoic basin running along the coast from Cabo S. Vicente to beyond Spanish border. Structurally it is a big monocline plunging southwards much deformed mainly by two East-West longitudinal flexures. Lithostratigraphical and chronostratigraphical studies dealt specially with Jurassic formations. This and the geological mapping of the post-Hercynian sedimentary formations allow us to define the following units: Triassic-Lower Liassic Arenitos de Silves (Silves sandstones sensu P. Choffat, pro parte) - At their base the Silves sandstones (0-150m) are represented mainly by cross-bedded red sandstones. This unit is Upper Triassic (Keuper) in age, on the evidence of some Brachiopoda. Complexo margo-carbonatado de Silves (Silves marl-limestone complex=Silves sandstones sensu P. Choffat, pro parte) (80-200m) overlies the preceding, it may be reported to the Upper Triassic-Hettangian. It consists of a thick pelite-marl-dolomite-limestone series with many intercalations of greenstones. Since no fossils were found it is not possible to conclude whether it is still Hettangian or if it does correspond, in the whole or in part, already to the Sinemurian. Liassic Dolomitos e calcários dolomíticos de Espiche (Espiche dolomite-rocks and dolomitic-limestones) - The usually massive and finely crystalline or saccharoidal dolomites and dolomitic-limestones are the toughest strata of the Algarve margin giving rise to several hills. Its thickness attains in certain points 60 metres at least. Based on geometry and on lithological similarities with the carbonated complex of the northern basin of Tagus river (Peniche, São Pedro de Muel, Quiaios), this formation can be accepted as Sinemurian in age. As it happens with the carbonated complex, here also the first dolomite beds are non-isochronal throughout the region; upper time-limit of the dolomitic facies is either Lower Carixian, Lower Toarcian or even Lower Dogger. The dolomitization is secondary but not much later than sedimentation. However, between Cabo S. Vicente-Vila do Bispo there is evidence of an even later secondary dolomitization related to the regional fault complex. Calcário dolomítico com nódulos de silex da praia de Belixe (Belixe beach dolomitic-limestone with silex nodules) (50-55m) - Ascribed to Lower or Middle Carixian on the basis of Platypleuroceras sp., Metaderoceras sp. nov. and M. gr. Venarense. Calcário cristalino compacto com Protogrammoceras, Fuciniceras e ? Argutarpites de Belixe (Belixe compact crystalline limestone with Protogrammoceras, Fuciniceras and ? Argutarpites) (30m) - Ascribed to Lower Domerian. Middle and Upper Domerian are indicated but by a single specimen of ? Argutarpites. Calcários margosos e margas com Dactylioceras semicelatum e Harpoceratídeos de Armação Nova (Armação Nova marly limestones and marls with D. semicelatum and Harpoceratidae) (25m) -Ascribed to Lower Toarcian. Middle and Upper Toarcian formations are not known in the Algarve. Dogger Calcários oolíticos, c. corálicos, c. pisolíticos, c. calciclásticos, c. dolomíticos e dolomitos de Almadena (Almadena oolitic-limestones, coral-reef-limestones, pisolite-limestones, limeclastic-limestones, dolomitic-limestones and dolomite-rocks) (more than 50 metres), with lagoonal facies. Ascribed to Aalenian-Bathonian-? Callovian. Margas acinzentadas e calcários detríticos com Zoophycos da praia de Mareta (Mareta beach greyish marls and detritical limestones with Zoophycos) (40m) - Pelagic transreef facies with Upper Bajocian and Bathonian ammonites. Calcários margosos e margas da praia de Mareta (Mareta beach pelagic marly-limestones and marls) (110m) - Ascribed to the Callovian on its ammonites. Malm Near Cabo S. Vicente and Sagres the first Upper Jurassic level consists of a yellowish-brown nodular, compact, locally phosphated and ferruginous, sometimes conglomeratic, marly limestone (0,35-1,50m) containing a rich macrofauna, which includes: 1) Callovian forms unknown at Lower Oxfordian; 2) Upper Callovian forms that still survived in Lower and Middle Oxfordian; 3) Lower Oxfordian forms (Mariae and Cordatum Zones); 4) Lower and Middle Oxfordian forms (Mariae to Plicatilis Zone); 5) Middle Oxfordian forms (plicatilis Zone), and some ones appearing in Middle Oxfordian. This condensed deposit is therefore dated from Middle Oxfordian (Plicatilis Zone). The other Upper Jurassic lithostratigraphical units were also mapped but their detailed study is not presented in this work. Correlations between lithostratigraphical and chronostratigraphical scales from P. Choffat, J. Pratsch, C. Palain and from the author are stated. Further correlations are attempted between zonc scales of Carixian-Lower Toarcian and Upper Bajocian-Middle Oxfordian of France, Spain (Asturias, Iberian and Betic Chains), Argel (Orania) and Portugal (northern Tagus basin and Algarve). The study of pyritous fossil assemblages common in Upper Bathonian-Lower Callovian marly levels of the praia da Mareta seems to suggest that these sediments were deposited in a bay or in an almost closed coastal re-entrance virtually without deep water circulation. Although such conditions may occur at any depth one may suppose that these ones actually correspond to an infralittoral neritic environment. The thaphocoenosis collected there are almost entirely composed of nektonic (ammonites, Belemnites) and planktonic (Bositra) faunas. The sedentary (crinoids, brachiopods) or free (sea-urchins, gastropods) epibenthonic forms are very scarce; endobenthonic forms are not known. The palaeontological study of all Nautiloids and Ammonoids of the Liassic and Dogger is presented (except Kosmoceratidae and Perisphinctaceae). Among the thirty one taxa dealt with, one is new (Metaderoceras sp. nov.) and the great majority of the others has been identified for the first time in Algarve. Some others have never been reported before in Portuguese formations. The evolution, during Jurassic times, of the sedimentary basins of the Portuguese plate margin is described. The absence of Cephalopods in the very extensive marly and dolomitic limestones, partly marine, suggests that, during Lower Liassic, palaeogeography underwent no great changes. Dolomitic-limestone with silex nodules from Cabo S. Vicente contain the first ammonites recorded at the base of the Middle Liassic. This facies, although very common in Tethys, is unknown north of the Tagus. The faunal assemblage has a mediterranean to submediterranean character. Comparisons between faunal assemblage" from Algarve with the ones known north of the Tagus show that communications between Boreal Europe and Tethys, virtually non-existent during Lower and Middle Carixian, became very easy during Lower Domerian. In earlier Pliensbachian times two distinct seas were adjacent to the Iberian plate. One, an epicontinental sea with a tethyan fauna, extended southwards from the Meseta margin. Another, was a boreal sea; during its transgressive episodes boreal faunas attained into the basin north of the Tagus. During Middle Carixian and Lower Domerian, owing to simultaneous transgressions, these two seas joined together allowing faunal exchanges along the epicontinental areas which limited the emerging hercynian chains belts. During Liassic, the Algarve belonged undoubtedly to the tethyan submediterranean province. The area north of the Tagus, on the contrary, was a complex realm where subboreal and tethyan affinities alternatively prevailed. In the Algarve the first Middle Jurassic deposits do frequently show lateral thickness reductions as well as unconformities contemporaneous with other generalized disturbances on the sedimentation processes in other parts of Europe. By this time, near Sagres, a barrier reef developed separating lagoonal or ante-reef facies from the transreef pelagic zone. The presence of tethyan fauna, the abundance of Phylloceratidae and the absence of boreal forms allow us to consider the Algarve basin as a submediterranean province. The presence of Callovian pelagic fossiliferous formations in the Loulé area shows that during Middle Jurassic the marl-limestone transreef sedimentation was not confined to the western Algarve. They would extend eastwards where they only can be seen in the core of some anticlines. This is due to the progressive sinking of the meso-cenozoic formations as we proceed towards the South of the Sagres-Algoz-Querença flexure. In the whole of the Peninsule, and as for the Middle Callovian, an important regression can be clearly recognized on the evidence of an erosion surface which strikes obliquely the Middle and Upper Callovian strata. The geographic boundaries of the different faunal provinces are not changed by the presence of many Kosmoceratidae in the phosphate nodules since they are but a minority in comparison with the tethyan forms. An abstract model can be constructed showing that in Western Europe the Kosmoceratidae may have migrated South and westwards through a channel of the sea that linked Paris basin to Poitou and Aquitaine. By migrating between the Iberian meseta and the Armorican massif this fauna reached northern Tagus basin at the beginning of Upper Callovian (Athleta Zone); this south and southwest bound migration would have proceeded, allowing such forms to reach Algarve basin only in latest Callovian times (Lamberti Zone). This migration means that during Middle Jurassic a widely spread North Atlantic sea would exist, flooding the western part of Portugal up to the Poitou.

Reconfigurable weblabs based on the IEEE1451 Std

Technology plays a double role in Education: it can act as a facilitator in the teaching/learning process and it can be the very subject of that process in Science & Engineering courses. This is especially true when students perform laboratory activities where they interact with equipment and objects under experimentation. In this context, technology can also play a facilitator role if it allows students to perform experiments in a remote fashion, through the Internet, in a so-called weblab or remote laboratory. No doubt, the Internet has been revolutionizing the educational process in many aspects, and it can be stated that remote laboratories are just an angle of that on-going revolution. As any other educational tool or resource, the i) pedagogical approach and the ii) technology used in the development of a remote laboratory can dictate its general success or its ephemeral existence. By pedagogical approach we consider the way remote experiments address the process by which students acquire experimental skills and link experimental results to theoretical concepts. In respect to technology, we discuss different specification and implementation alternatives, to show the case where the adoption of a family of standards would positively contribute to a larger acceptance and utilization of remote laboratories, and also to a wider collaboration in their development.

On similarities in infrared spectra of complex drugs

A chromatographic separation of active ingredients of Combivir, Epivir, Kaletra, Norvir, Prezista, Retrovir, Trivizir, Valcyte, and Viramune is performed on thin layer chromatography. The spectra of these nine drugs were recorded using the Fourier transform infrared spectroscopy. This information is then analyzed by means of the cosine correlation. The comparison of the infrared spectra in the perspective of the adopted similarity measure is possible to visualize with present day computer tools, and the emerging clusters provide additional information about the similarities of the investigated set of complex drugs.

Fractional calculus analysis of the cosmic microwave background

Cosmic microwave background (CMB) radiation is the imprint from an early stage of the Universe and investigation of its properties is crucial for understanding the fundamental laws governing the structure and evolution of the Universe. Measurements of the CMB anisotropies are decisive to cosmology, since any cosmological model must explain it. The brightness, strongest at the microwave frequencies, is almost uniform in all directions, but tiny variations reveal a spatial pattern of small anisotropies. Active research is being developed seeking better interpretations of the phenomenon. This paper analyses the recent data in the perspective of fractional calculus. By taking advantage of the inherent memory of fractional operators some hidden properties are captured and described.

Projecto e implementação de osciloscópio digital baseado na norma IEEE1451.0

Os osciloscópios digitais são utilizados em diversas áreas do conhecimento, assumindo-se no âmbito da engenharia electrónica, como instrumentos indispensáveis. Graças ao advento das Field Programmable Gate Arrays (FPGAs), os instrumentos de medição reconfiguráveis, dadas as suas vantagens, i.e., altos desempenhos, baixos custos e elevada flexibilidade, são cada vez mais uma alternativa aos instrumentos tradicionalmente usados nos laboratórios. Tendo como objectivo a normalização no acesso e no controlo deste tipo de instrumentos, esta tese descreve o projecto e implementação de um osciloscópio digital reconfigurável baseado na norma IEEE 1451.0. Definido de acordo com uma arquitectura baseada nesta norma, as características do osciloscópio são descritas numa estrutura de dados denominada Transducer Electronic Data Sheet (TEDS), e o seu controlo é efectuado utilizando um conjunto de comandos normalizados. O osciloscópio implementa um conjunto de características e funcionalidades básicas, todas verificadas experimentalmente. Destas, destaca-se uma largura de banda de 575kHz, um intervalo de medição de 0.4V a 2.9V, a possibilidade de se definir um conjunto de escalas horizontais, o nível e declive de sincronismo e o modo de acoplamento com o circuito sob análise. Arquitecturalmente, o osciloscópio é constituído por um módulo especificado com a linguagem de descrição de hardware (HDL, Hardware Description Language) Verilog e por uma interface desenvolvida na linguagem de programação Java®. O módulo é embutido numa FPGA, definindo todo o processamento do osciloscópio. A interface permite o seu controlo e a representação do sinal medido. Durante o projecto foi utilizado um conversor Analógico/Digital (A/D) com uma frequência máxima de amostragem de 1.5MHz e 14 bits de resolução que, devido às suas limitações, obrigaram à implementação de um sistema de interpolação multi-estágio com filtros digitais.

Influence of Firms’ Environmental Management and Community Involvement Programs in their Employees and in the Community

To assure enduring success, firms need to generate economic value with respect for the environment and social value. They also need to be aware of the needs and expectations of relevant stakeholders and incorporate them in their business strategies and programs. These challenges imply that engineers should take into consideration societal, health and safety,environmental and commercial issues in their professional activity. This investigation accesses the influence of firms’ environmental management programs and community involvement programs on their own employees and in the community, with a focus on small and medium companies. Based on a quantitative research, the findings suggest that firms that invest both in environmental management programs and in community involvement programs have a higher involvement of their own employees with the community, while at the same time receiving more feedback (positive, but also negative) from the community, stressing the need to pay special attention to their communication policies.

Caos e harmonia na narrativa ficcional

«O mito, porque é imitação de acções, deve imitar as que sejam unas e completas, e todos os acontecimentos se devem suceder em conexão tal que, uma vez suprimido ou deslocado um deles, também se confunda ou mude a ordem do todo». O trecho bem podia ter sido assinado por Saussure, mas é de Aristóteles (Poét. 1451 a). A estrutura sistêmica compreende um conjunto de ingredientes, formais e conteudísticos, ou tout se tient. As tramas sistasicamente bem compostas, sujeitas a uma verosímil e necessária mise en intrigue, enquadram-se num todo, numa estrutura mereolôgica compacta e ordenada que tem princípio, meio e fim, e não devem começar nem terminar ao acaso. Os termos desis (complicação), metábasis (mudança de fortuna), anagnorisis (reconhecimento, e lusis (desenlace) são os operadores mereolôgicos que se encarregam de gerir a estrutura dinâmica seqüencial. «The impressions that succed one another, as the pages of the book are tumed, are to be built into a structure» (Lubbock 1972: 19). A verosimilhança e a necessidade, verdadeiros imperativos estruturais, hão-de impor a ordem. Embora hoje saibamos perfeitamente que, de acordo com a segunda lei da termodinâmica, num sistema fechado e isolado, a desordem, a entropia, deve aumentar, ou pelo menos não diminuir, à medida que o tempo passa.

Zinc Therapy of Neurological Wilson's Disease in a Woman with Two Foetus with Agenesis of the Corpus Callosum

8A>C>86A G:EDGI: A patient diagnosed Wilson’s disease (WD) 22 years previously, successfully treated initially with zinc, developed neuropsychiatric disease after years of irregular therapy. Reassuming zinc therapy was successful. After a normal pregnancy, she had two therapeutic abortions for corpus callosum agenesis, and a missed abortion. We review the genetics, physiopathology, clinics and imagiologic response to zinc therapy, the problems of pregnancy in WD, advising to maintain therapy. A hypothetic cause for fetus brain anomaly would be hypocupremia due to zinc therapy, confronting with two other possibilities, one related to Wilson’s disease in itself, other due to a congenital syndrome of agenesis of the corpus callosum, impossible to diagnose by our available diagnostic methods.