Electronic structure and spectra of a new molecular species: SI. A theoretical contribution

A high level theoretical approach is used to characterize for the first time a manifold of doublet and quartet A + S and Omega states correlating with the first two dissociation channels of an as yet experimentally unknown molecular species, SI, sulfur monoidide. A set of spectroscopic constants is determined, including vibrationally averaged spin-orbit coupling constants, vibrationally averaged dipole moments, and dissociation energies. The transition dipole moment function for the spin-forbidden transition a (4)Sigma -X (2)Pi, and the associated radiative lifetimes were also evaluated. Two possibilities to detect transitions experimentally and to derive spectroscopic constants are suggested. (C) 2011 Elsevier B. V. All rights reserved.

A quantitative and qualitative evaluation of reports of clinical trials published in six Brazilian dental journals indexed in the Scientific Electronic Library Online (SciELO)

INTRODUCTION: Open access publishing is becoming increasingly popular within the biomedical sciences. SciELO, the Scientific Electronic Library Online, is a digital library covering a selected collection of Brazilian scientific journals many of which provide open access to full-text articles.This library includes a number of dental journals some of which may include reports of clinical trials in English, Portuguese and/or Spanish. Thus, SciELO could play an important role as a source of evidence for dental healthcare interventions especially if it yields a sizeable number of high quality reports. OBJECTIVE: The aim of this study was to identify reports of clinical trials by handsearching of dental journals that are accessible through SciELO, and to assess the overall quality of these reports. MATERIAL AND METHODS: Electronic versions of six Brazilian dental Journals indexed in SciELO were handsearched at www.scielo.br in September 2008. Reports of clinical trials were identified and classified as controlled clinical trials (CCTs - prospective, experimental studies comparing 2 or more healthcare interventions in human beings) or randomized controlled trials (RCTs - a random allocation method is clearly reported), according to Cochrane eligibility criteria. CRITERIA TO ASSESS METHODOLOGICAL QUALITY INCLUDED: method of randomization, concealment of treatment allocation, blinded outcome assessment, handling of withdrawals and losses and whether an intention-to-treat analysis had been carried out. RESULTS: The search retrieved 33 CCTs and 43 RCTs. A majority of the reports provided no description of either the method of randomization (75.3%) or concealment of the allocation sequence (84.2%). Participants and outcome assessors were reported as blinded in only 31.2% of the reports. Withdrawals and losses were only clearly described in 6.5% of the reports and none mentioned an intention-to-treat analysis or any similar procedure. CONCLUSIONS: The results of this study indicate that a substantial number of reports of trials and systematic reviews are available in the dental journals listed in SciELO, and that these could provide valuable evidence for clinical decision making. However, it is clear that the quality of a number of these reports is of some concern and that improvement in the conduct and reporting of these trials could be achieved if authors adhered to internationally accepted guidelines, e.g. the CONSORT statement.

Accuracy of three electronic apex locators in the presence of different irrigating solutions

The present study compared the accuracy of three electronic apex locators (EALs) - Elements Diagnostic®, Root ZX® and Apex DSP® - in the presence of different irrigating solutions (0.9% saline solution and 1% sodium hypochlorite). The electronic measurements were carried out by three examiners, using twenty extracted human permanent maxillary central incisors. A size 10 K file was introduced into the root canals until reaching the 0.0 mark, and was subsequently retracted to the 1.0 mark. The gold standard (GS) measurement was obtained by combining visual and radiographic methods, and was set 1 mm short of the apical foramen. Electronic length values closer to the GS (± 0.5 mm) were considered as accurate measures. Intraclass correlation coefficients (ICCs) were used to verify inter-examiner agreement. The comparison among the EALs was performed using the McNemar and Kruskal-Wallis tests (p < 0.05). The ICCs were generally high, ranging from 0.8859 to 0.9657. Similar results were observed for the percentage of electronic measurements closer to the GS obtained with the Elements Diagnostic® and the Root ZX® EALs (p > 0.05), independent of the irrigating solutions used. The measurements taken with these two EALs were more accurate than those taken with Apex DSP®, regardless of the irrigating solution used (p < 0.05). It was concluded that Elements Diagnostic® and Root ZX® apex locators are able to locate the cementum-dentine junction more precisely than Apex DSP®. The presence of irrigating solutions does not interfere with the performance of the EALs.

Analyzing the n→π* Electronic Transition of Formaldehyde in Water. A Sequential Monte Carlo/Time-Dependent Density Functional Theory

The n→π* absorption transition of formaldehyde in water is analyzed using combined and sequential classical Monte Carlo (MC) simulations and quantum mechanics (QM) calculations. MC simulations generate the liquid solute-solvent structures for subsequent QM calculations. Using time-dependent density functional theory in a localized set of gaussian basis functions (TD-DFT/6-311++G(d,p)) calculations are made on statistically relevant configurations to obtain the average solvatochromic shift. All results presented here use the electrostatic embedding of the solvent. The statistically converged average result obtained of 2300 cm-1 is compared to previous theoretical results available. Analysis is made of the effective dipole moment of the hydrogen-bonded shell and how it could be held responsible for the polarization of the solvent molecules in the outer solvation shells.

Electrocatalytic oxidation of methanol by the [Ru3O(OAc)6(py)2(CH3OH)]3+cluster: improving the metal-ligand electron transfer by accessing the higher oxidation states of a multicentered system

The [Ru3O(Ac)6(py)2(CH3OH)]+ cluster provides an effective electrocatalytic species for the oxidation of methanol under mild conditions. This complex exhibits characteristic electrochemical waves at -1.02, 0.15 and 1.18 V, associated with the Ru3III,II,II/Ru3III,III,II/Ru 3III,III,III /Ru3IV,III,III successive redox couples, respectively. Above 1.7 V, formation of two RuIV centers enhances the 2-electron oxidation of the methanol ligand yielding formaldehyde, in agreement with the theoretical evolution of the HOMO levels as a function of the oxidation states. This work illustrates an important strategy to improve the efficiency of the oxidation catalysis, by using a multicentered redox catalyst and accessing its multiple higher oxidation states.

Electronic conduction and electrocatalysis by supramolecular tetraruthenated copper porphyrazine films

A new tetraruthenated copper(II)-tetra(3,4-pyridyl)porphyrazine species, [CuTRPyPz]4+, has been synthesized and fully characterized by means of analytical, spectroscopic and electrochemical techniques. This À-conjugated system contrasts with the related meso-tetrapyridylporphyrins by exhibiting strong electronic interaction between the coordinated peripheral complexes and the central ring. Based on favorable À-stacking and electrostatic interactions, layer-by-layer assembled films were successfully generated from the appropriate combination of [CuTRPyPz]4+ with copper(II)-tetrasulfonated phtalocyanine, [CuTSPc]4-. Their conducting and electrocatalytic properties were investigated by means of impedance spectroscopy and rotating disc voltammetry, exhibiting metallic behavior near the Ru(III/II) redox potential, as well as enhanced catalytic activity for the oxidation of nitrite and sulphite ions.

Vigilância de Fatores de Risco para Doenças Crônicas por Inquérito Telefônico nas capitais dos 26 estados brasileiros e no Distrito Federal (2006)

OBJETIVO: Descrever métodos e resultados iniciais do Sistema de Vigilância de Fatores de Risco e Proteção para Doenças Crônicas não Transmissíveis por Inquérito Telefônico - VIGITEL implantado no Brasil em 2006. MÉTODOS: O VIGITEL estudou amostras probabilísticas da população com 18 ou mais anos de idade residente em domicílios conectados à rede de telefonia fixa de cada uma das capitais dos 26 Estados brasileiros e do Distrito Federal (54.369 indivíduos no total, sendo pelo menos 2.000 por cidade). A amostragem foi realizada a partir de cadastros eletrônicos completos das linhas residenciais fixas de cada cidade, envolvendo sorteio de linhas (domicílios) e sorteio de um morador por linha para ser entrevistado. O questionário aplicado investigou características demográficas e socioeconômicas, padrão de alimentação e de atividade física, consumo de cigarros e de bebidas alcoólicas, e peso e altura recordados, entre outros quesitos. Estimativas sobre a freqüência de fatores de risco selecionados, estratificadas por sexo e acompanhadas de Intervalo de Confiança de 95%, foram calculadas para a população adulta de cada cidade empregando-se fatores de ponderação que igualam a composição sociodemográfica da amostra em cada cidade àquela observada no Censo Demográfico de 2000. Estimativas para o conjunto das cidades empregam fator de ponderação adicional que leva em conta a população de adultos de cada cidade. RESULTADOS: Os cinco fatores de risco selecionados (tabagismo, consumo abusivo de bebidas alcoólicas, excesso de peso, consumo de carnes com excesso de gordura e sedentarismo) tenderam a ser mais freqüentes em homens do que em mulheres. Dentre os fatores de proteção, o consumo regular de frutas e hortaliças foi mais freqüente em mulheres do que em homens, observando-se situação inversa no caso da atividade física de lazer. Diferenças substanciais na freqüência dos fatores de risco e proteção foram observadas entre as cidades, com padrões de distribuição regional diferenciados por fator. DISCUSSÃO: O desempenho do sistema, avaliado a partir da qualidade dos cadastros telefônicos e de taxas de resposta e de recusas, mostrou-se adequado e, de modo geral, superior ao encontrado em sistemas equivalentes existentes em países desenvolvidos. O custo do sistema de R$ 31,15 por entrevista realizada, foi a metade do custo observado no sistema americano de vigilância de fatores de risco para doenças crônicas por inquérito telefônico e um quinto do custo estimado em inquérito domiciliar tradicional realizado recentemente no Brasil.

Vigilância de fatores de risco para doenças crônicas por inquérito telefônico nas capitais dos 26 estados brasileiros e no Distrito Federal (2006)

Objetivo: Descrever métodos e resultados iniciais do Sistema de Vigilância de Fatores de Risco e Proteção para Doenças Crônicas ão Transmissíveis por Inquérito Telefônico - VIGITEL implantado no Brasil em 2006. Métodos: O VIGITEL estudou amostras probabilísticas da população com 18 ou mais anos de idade residente em domicílios conectados à rede de telefonia fixa de cada uma das capitais dos 26 Estados brasileiros e do Distrito Federal (54.369 indivíduos no total, sendo pelo menos 2.000 por cidade). A amostragem foi realizada a partir de cadastros eletrônicos completos das linhas residenciais fixas de cada cidade, envolvendo sorteio de linhas (domicílios) e sorteio de um morador por linha para ser entrevistado. O questionário aplicado investigou características demográficas e socioeconômicas, padrão de alimentação e de atividade física, consumo de cigarros e de bebidas alcoólicas, e peso e altura recordados, entre outros quesitos. Estimativas sobre a freqüência de fatores de risco selecionados, estratificadas por sexo e acompanhadas de Intervalo de Confiança de 95%, foram calculadas para a população adulta de cada cidade empregando-se fatores de ponderação que igualam a composição sociodemográfica da amostra em cada cidade àquela observada no Censo Demográfico de 2000. Estimativas para o conjunto das cidades empregam fator de ponderação adicional que leva em conta a população de adultos de cada cidade. Resultados: Os cinco fatores de risco selecionados (tabagismo, consumo abusivo de bebidas alcoólicas, excesso de peso, consumo de carnes com excesso de gordura e sedentarismo) tenderam a ser mais freqüentes em homens do que em mulheres. Dentre os fatores de proteção, o consumo regular de frutas e hortaliças foi mais freqüente em mulheres do que em homens, observando-se situação inversa no caso da atividade física de lazer. ) Diferenças substanciais na freqüência dos fatores de risco e proteção foram observadas entre as cidades, com padrões de distribuição regional diferenciados por fator.Discussão: O desempenho do sistema, avaliado a partir da qualidade dos cadastros telefônicos e de taxas de resposta e de recusas, mostrou-se adequado e, de modo geral, superior ao encontrado em sistemas equivalentes existentes em países desenvolvidos. O custo do sistema de R$ 31,15 por entrevista realizada, foi a metade do custo observado no sistema americano de vigilância de fatores de risco para doenças crônicas por inquérito telefônico e um quinto do custo estimado em inquérito domiciliar tradicional realizado recentemente no Brasil

Energy absorbed by electronic body protectors from kicks in a taekwondo competition

Objective: Although some scientific information on electronic body protectors in taekwondo is available, no research has been done to assess the impact of kicks in a competitive situation. The purpose of this study, then, was to assess the energy absorbed by these protectors from kicks performed in an actual taekwondo competition. Methods: Subjects consisted of junior (14-17 years) and senior (>= 18 years) male taekwondo-in, who participated in an open tournament. Data on the energy imparted by valid kicks in Joules (1) were collected from a public visual electronic monitor. Results: Energy was higher for the seniors: 264.31 +/- 56.63 J versus 224.38 +/- 48.23 J for the juniors (eta(2) = 0.121). The seniors scored lower in percent impact but the effect was trivial: 123.46 +/- 24.77% versus 136.70 +/- 26.33% (eta(2) = 0.087). Conclusions: The difference between senior and junior taekwondo-in in absolute energy generated was small, while the difference in relative energy impact was trivial in favour of the junior taekwondo athletes.

Density functional theory study of Fe(3)Ga

First-principles scalar relativistic calculations in supercells of 16 atoms are used to represent disordered B2 ordering of Fe(3)Ga in order to observe the effect of Ga-Ga pairs on the electronic structure of this alloy. From a comparison with pure bcc Fe it is observed that the energy position and occupation of e(g) and t(2g) states are largely affected by the Ga-Ga pairs and strengthened intraplane interactions takes place. The results show that a larger hybridization of the conduction band is in the source of the magnetostriction enhancement experimentally observed in Galfenol. (C) 2011 American Institute of Physics. [doi:10.1063/1.3525609]

Possible states in the flow around two circular cylinders in tandem with separations in the vicinity of the drag inversion spacing

The possible states in the flow around two identical circular cylinders in tandem arrangements are investigated for configurations in the vicinity of the drag inversion separation. By means of numerical simulations, the hysteresis in the transition between the shedding regimes is studied and the relationship between (three-dimensional) secondary instabilities and shedding regime determination is addressed. The differences observed in the behavior of two- and three-dimensional flows are analyzed, and the regions of bistable flow are delimited. Very good agreement is found between the proposed scenario and results available in the literature. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3420111]

Electronic properties and hyperfine fields of nickel-related complexes in diamond

We carried out a first-principles investigation on the microscopic properties of nickel-related defect centers in diamond. Several configurations, involving substitutional and interstitial nickel impurities, have been considered either in isolated configurations or forming complexes with other defects, such as vacancies and boron and nitrogen dopants. The results, in terms of spin, symmetry, and hyperfine fields, were compared with the available experimental data on electrically active centers in synthetic diamond. Several microscopic models, previously proposed to explain those data, have been confirmed by this investigation, while some models could be discarded. We also provided insights into the microscopic structure of several of those centers.

ELECTRONIC GOVERNMENT POLICIES IN BRAZIL: CONTEXT, ICT MANAGEMENT AND OUTCOMES

The State Reform processes combined with the emergence and use of Information and Communication Technology (ICT) originated electronic government policies and initiatives in Brazil. This paper dwells on Brazilian e-government by investigating the institutional design it assumed in the state's public sphere, and how it contributed to outcomes related to e-gov possibilities. The analyses were carried out under an interpretativist perspective by making use of Institutional Theory. From the analyses of interviews with relevant actors in the public sphere, such as state secretaries and presidents of public ICT companies, conclusions point towards low institutionalization of e-gov policies. The institutional design of Brazilian e-gov limits the use of ICT to provide integrated public services, to amplify participation and transparency, and to improve public policies management.

Electrochemical Evidence of Strong Electronic Interaction of PtRu on Carbon Nanotubes with High Density of Defects

We show that carbon nanotubes (CNTs) with high density of defects can present a strong electronic interaction with nanoparticles of Pt-Ru with average particle size of 3.5 +/- 0.8 nm. Depending on the Pt-Ru loading on the CNTs, CO and methanol oxidation reactions suggest there is a charge transfer between Pt-Ru that in turn provokes a decrease in the electronic interaction taking place between Ru and Pt in the PtRu alloy. The CO stripping potentials were observed at about 0.65 and 0.5 V for Pt-Ru/CNT electrodes with Pt-Ru loadings of 10 and 20, and 30 wt %, respectively. (C) 2008 The Electrochemical Society. [DOI: 10.1149/1.2990222] All rights reserved.

Clinical outcomes of long-acting injectable risperidone in patients with schizophrenia: six-month follow-up from the Electronic Schizophrenia Treatment Adherence Registry in Latin America

Background: Risperidone long-acting injection (RLAI) has been shown to be efficacious, improve compliance, and increase long-term retention rate on therapy. The aim of this work was to determine the effect of RLAI on clinical outcome and hospitalization rate in patients with schizophrenia or schizoaffective disorder enrolled in the electronic Schizophrenia Treatment Adherence Registry in Latin America. Methods: Data were collected at baseline, retrospectively for the 12 months prior to baseline, and prospectively every three months for 24 months. Hospitalization prior to therapy was assessed by a retrospective chart review. Efficacy and functioning were evaluated using Clinical Global Impression of Illness Severity (CGI-S), Personal and Social Performance (PSP), and Global Assessment of Functioning (GAF) scores. Relapse and treatment were also registered. Results: Patients were recruited in Mexico (n = 53), Brazil (n = 11), and Colombia (n = 15). Sixty-five percent (n = 52) were male, and mean age was 32.9 years. Patients were classified as having schizophrenia (n = 73) or schizoaffective disorder (n = 6). The mean dose of RLAI at six months was 34.1 mg (standard deviation = 10.2 mg). The percentage of hospitalized patients before treatment was 28.2% and 5.1% at six months after initiating RLAI (P < 0.001). Significant changes were registered on CGI-S, GAF, and PSP scores. Conclusions: RLAI was associated with an improvement in clinical symptoms and functioning, and a greater reduction in hospitalization.