Spatio-temporal patterns of tuberculosis incidence in Ribeirao Preto, State of Sao Paulo, southeast Brazil, and their relationship with social vulnerability: a Bayesian analysis

Introduction: The purpose of this ecological study was to evaluate the urban spatial and temporal distribution of tuberculosis (TB) in Ribeirao Preto, State of Sao Paulo, southeast Brazil, between 2006 and 2009 and to evaluate its relationship with factors of social vulnerability such as income and education level. Methods: We evaluated data from TBWeb, an electronic notification system for TB cases. Measures of social vulnerability were obtained from the SEADE Foundation, and information about the number of inhabitants, education and income of the households were obtained from Brazilian Institute of Geography and Statistics. Statistical analyses were conducted by a Bayesian regression model assuming a Poisson distribution for the observed new cases of TB in each area. A conditional autoregressive structure was used for the spatial covariance structure. Results: The Bayesian model confirmed the spatial heterogeneity of TB distribution in Ribeirao Preto, identifying areas with elevated risk and the effects of social vulnerability on the disease. We demonstrated that the rate of TB was correlated with the measures of income, education and social vulnerability. However, we observed areas with low vulnerability and high education and income, but with high estimated TB rates. Conclusions: The study identified areas with different risks for TB, given that the public health system deals with the characteristics of each region individually and prioritizes those that present a higher propensity to risk of TB. Complex relationships may exist between TB incidence and a wide range of environmental and intrinsic factors, which need to be studied in future research.

The search for a potentially new molecular species, SiAs: A theoretical contribution

Electronic states of a new molecular species, SiAs, correlating with the three lowest dissociation channels are characterized at a high-level of theory using the CASSCF/MRCI approach along with quintuple-xi quality basis sets. This characterization includes potential energy curves, vibrational energy levels, spectroscopic parameters, dipole and transition dipole moment functions, transition probabilities, and radiative lifetimes. For the ground state (X-2 Pi), an assessment of spin-orbit effects and the interaction with the close-lying A(2)Sigma(+) state is also reported. Similarities and differences with other isovalent species such as SiP and CAs are also discussed.

Evidence of the participation of electronic excited states in the mechanism of positronium formation in substitutional Tb1-xEux(dpm)(3) solid solutions studied by optical and positron annihilation spectroscopies

Positronium formation in the bimary molecular solid solutions Tb1-xEux (dpm)(3) (dpm = dipivaloylmethanate) has been investigated. A strong linear correlation between the D-5(4) Tb(III) energy level excited state lifetime and the positronium formation probability has been observed. This correlation indicates that the ligand-to-metal charge transfer LMCT states act in both luminescence quenching and positronium formation inhibition, as previously proposed. A kinetic mechanism is proposed to explain this correlation and shows that excited electronic states have a very important role in the positronium formation mechanism.

BRAZILIAN MOSQUITO (DIPTERA: CULICIDAE) FAUNA. I. Anopheles SPECIES FROM PORTO VELHO, RONDONIA STATE, WESTERN AMAZON, BRAZIL

This study contributes to knowledge of Anopheles species, including vectors of Plasmodium from the western Brazilian Amazon in Porto Velho, Rondonia State. The sampling area has undergone substantial environmental changes as a consequence of agricultural and hydroelectric projects, which have caused intensive deforestation and favored habitats for some mosquito species. The purpose of this study was to diagnose the occurrence of anopheline species from collections in three locations along an electric-power transmission line. Each locality was sampled three times from 2010 to 2011. The principal adult mosquitoes captured in Shannon trap were Anopheles darlingi, An. triannulatus, An. nuneztovari l.s., An. gilesi and An. costai. In addition, larvae were collected in ground breeding sites for Anopheles braziliensis, An. triannulatus, An. darlingi, An. deaneorum, An. marajoara, An. peryassui, An. nuneztovari l.s. and An. oswaldoi-konderi. Anopheles darlingi was the most common mosquito in the region. We discuss Culicidae systematics, fauna distribution, and aspects of malaria in altered habitats of the western Amazon.

Ecological Aspects of Phlebotomines (Diptera: Psychodidae) in Endemic Area of Visceral Leishmaniasis, Campo Grande, State of Mato Grosso do Sul, Brazil

Aspects of phlebotomine behavior were investigated in the city of Campo Grande, Mato Grosso do Sul state. The insects were captured weekly during December 2003 to November 2005, with Centers for Disease Control light traps at seven different sites including forests and residential areas. In total, 11,024 specimens (7,805 males and 3,219 females) were collected, from which 9,963 (90.38%) were identified as Lutzomyia longipalpis, the proven vector of American visceral leishmaniasis agent. The remaining 9.62% comprised 21 species. L. longipalpis was the most frequent species in all sampled sites, and the first in the ranking of standardized species abundance index. In residential areas this species clearly predominated in the peridomicile (90.96%), in contrast to the intradomicile (9.04%); in animal shelters, it was more numerous in hen houses and prevailed at ground level, inside, and at forest edge around the residences; this aspect is worrying because this insect may remain sheltered in forested environments during the use of insecticides in homes. In the forest environment, other probable or proven vector of cutaneous leishmaniasis agents were also captured such as Lutzomyia whitmani (=Nyssomyia whitmani, sensu Galati), Lutzomyia antunesi (=Nyssomyia antunesi, sensu Galati), and Lutzomyia flaviscutellata (=Bichromomyia flaviscutellata, sensu Galati).

Stand-level patterns of carbon fluxes and partitioning in a Eucalyptus grandis plantation across a gradient of productivity, in Sao Paulo State, Brazil

Wood production represents a large but variable fraction of gross primary production (GPP) in highly productive Eucalyptus plantations. Assessing patterns of carbon (C) partitioning (C flux as a fraction of GPP) between above- and belowground components is essential to understand mechanisms driving the C budget of these plantations. Better knowledge of fluxes and partitioning to woody and non-woody tissues in response to site characteristics and resource availability could provide opportunities to increase forest productivity. Our study aimed at investigating how C allocation varied within one apparently homogeneous 90 ha stand of Eucalyptus grandis (W. Hill ex Maiden) in Southeastern Brazil. We assessed annual above-ground net primary production (ANPP: stem, leaf, and branch production) and total belowground C flux (TBCF: the sum of root production and respiration and mycorrhizal production and respiration), GPP (computed as the sum of ANPP, TBCF and estimated aboveground respiration) on 12 plots representing the gradient of productivity found within the stand. The spatial heterogeneity of topography and associated soil attributes across the stand likely explained this fertility gradient. Component fluxes of GPP and C partitioning were found to vary among plots. Stem NPP ranged from 554 g C m(-2) year(-1) on the plot with lowest GPP to 923 g C m(-2) year(-1) on the plot with highest GPP. Total belowground carbon flux ranged from 497 to 1235 g C m(-2) year(-1) and showed no relationship with ANPP or GPP. Carbon partitioning to stem NPP increased from 0.19 to 0.23, showing a positive trend of increase with GPP (R-2 = 0.29, P = 0.07). Variations in stem wood production across the gradient of productivity observed at our experimental site were a result of the variability in C partitioning to different forest system components.

Impact of the Manaus urban plume on trace gas mixing ratios near the surface in the Amazon Basin: Implications for the NO-NO2-O-3 photostationary state and peroxy radical levels

We measured the mixing ratios of NO, NO2, O-3, and volatile organic carbon as well as the aerosol light-scattering coefficient on a boat platform cruising on rivers downwind of the city of Manaus (Amazonas State, Brazil) in July 2001 (Large-Scale Biosphere-Atmosphere Experiment in Amazonia-Cooperative LBA Airborne Regional Experiment-2001). The dispersion and impact of the Manaus plume was investigated by a combined analysis of ground-based (boat platform) and airborne trace gas and aerosol measurements as well as by meteorological measurements complemented by dispersion calculations (Hybrid Single-Particle Lagrangian Integrated Trajectory model). For the cases with the least anthropogenic influence (including a location in a so far unexplored region similar to 150 km west of Manaus on the Rio Manacapuru), the aerosol scattering coefficient, sigma(s), was below 11 Mm(-1), NOx mixing ratios remained below 0.6 ppb, daytime O-3 mixing ratios were mostly below 20 ppb and maximal isoprene mixing ratios were about 3 ppb in the afternoon. The photostationary state (PSS) was not established for these cases, as indicated by values of the Leighton ratio, Phi, well above unity. Due to the influence of river breeze systems and other thermally driven mesoscale circulations, a change of the synoptic wind direction from east-northeast to south-southeast in the afternoon often caused a substantial increase of ss and trace gas mixing ratios (about threefold for sigma(s), fivefold for NOx, and twofold for O-3), which was associated with the arrival of the Manaus pollution plume at the boat location. The ratio F reached unity within its uncertainty range at NOx mixing ratios of about 3 ppb, indicating "steady-state" conditions in cases when radiation variations, dry deposition, emissions, and reactions mostly involving peroxy radicals (XO2) played a minor role. The median midday/afternoon XO2 mixing ratios estimated using the PSS method range from 90 to 120 parts per trillion (ppt) for the remote cases (sigma(s) < 11 Mm(-1) and NOx < 0.6 ppb), while for the polluted cases our estimates are 15 to 60 ppt. These values are within the range of XO2 estimated by an atmospheric chemistry box model (Chemistry As A Box model Application-Module Efficiently Calculating the Chemistry of the Atmosphere (CAABA/MECCA)-3.0).

Transverse pseudo-nonlinear effects measured in solid-state laser materials using a sensitive time-resolved technique

We present a detailed study of the Baryscan technique, a new efficient alternative to the widespread Z-scan technique which has been demonstrated [Opt. Lett. 36:8, 2011] to reach among the highest sensitivity levels. This method is based upon the measurement of optical nonlinearities by means of beam centroid displacements with a position sensitive detector and is able to deal with any kind of lensing effect. This technique is applied here to measure pump-induced electronic refractive index changes (population lens), which can be discriminated from parasitic thermal effects by using a time-resolved Baryscan experiment. This method is validated by evaluating the polarizability variation at the origin of the population lens observed in the reference Cr3+:GSGG laser material.

Electronic Properties of Water in Liquid Environment. A Sequential QM/MM Study Using the Free Energy Gradient Method

There is a continuous search for theoretical methods that are able to describe the effects of the liquid environment on molecular systems. Different methods emphasize different aspects, and the treatment of both the local and bulk properties is still a great challenge. In this work, the electronic properties of a water molecule in liquid environment is studied by performing a relaxation of the geometry and electronic distribution using the free energy gradient method. This is made using a series of steps in each of which we run a purely molecular mechanical (MM) Monte Carlo Metropolis simulation of liquid water and subsequently perform a quantum mechanical/molecular mechanical (QM/MM) calculation of the ensemble averages of the charge distribution, atomic forces, and second derivatives. The MP2/aug-cc-pV5Z level is used to describe the electronic properties of the QM water. B3LYP with specially designed basis functions are used for the magnetic properties. Very good agreement is found for the local properties of water, such as geometry, vibrational frequencies, dipole moment, dipole polarizability, chemical shift, and spin-spin coupling constants. The very good performance of the free energy method combined with a QM/MM approach along with the possible limitations are briefly discussed.

The influence of different indium-composition profiles on the electronic structure of lens-shaped InxGa1-xAs quantum dots

We present effective-mass calculations of the bound-state energy levels of electrons confined inside lens-shaped InxGa1-xAs quantum dots (QDs) embedded in a GaAs matrix, taking into account the strain as well as the In gradient inside the QDs due to the strong In segregation and In-Ga intermixing present in the InxGa1-xAs/GaAs system. In order to perform the calculations, we used a continuum model for the strain, and the QDs and wetting layer were divided into their constituting monolayers, each one with a different In concentration, to be able to produce a specific composition profile. Our results clearly show that the introduction of such effects is very important if one desires to correctly reproduce or predict the optoelectronic properties of these nanostructures.

A simple analysis of the influence of the solvent-induced electronic polarization on the N-15 magnetic shielding of pyridine in water

Electronic polarization induced by the interaction of a reference molecule with a liquid environment is expected to affect the magnetic shielding constants. Understanding this effect using realistic theoretical models is important for proper use of nuclear magnetic resonance in molecular characterization. In this work, we consider the pyridine molecule in water as a model system to briefly investigate this aspect. Thus, Monte Carlo simulations and quantum mechanics calculations based on the B3LYP/6-311++G (d,p) are used to analyze different aspects of the solvent effects on the N-15 magnetic shielding constant of pyridine in water. This includes in special the geometry relaxation and the electronic polarization of the solute by the solvent. The polarization effect is found to be very important, but, as expected for pyridine, the geometry relaxation contribution is essentially negligible. Using an average electrostatic model of the solvent, the magnetic shielding constant is calculated as -58.7 ppm, in good agreement with the experimental value of -56.3 ppm. The explicit inclusion of hydrogen-bonded water molecules embedded in the electrostatic field of the remaining solvent molecules gives the value of -61.8 ppm.

Temperature impact on the tunnel fet off-state current components

In this work, the temperature impact on the off-state current components is analyzed through numerical simulation and experimentally. First of all, the band-to-band tunneling is studied by varying the underlap in the channel/drain junction, leading to an analysis of the different off-state current components. For pTFET devices, the best behavior for off-state current was obtained for higher values of underlap (reduced BTBT) and at low temperatures (reduced SRH and TAT). At high temperature, an unexpected off-state current occurred due to the thermal leakage current through the drain/channel junction. Besides, these devices presented a good performance when considering the drain current as a function of the drain voltage, making them suitable for analog applications. (C) 2012 Elsevier Ltd. All rights reserved.

A regional multirnodulus algorithm for blind equalization of QAM signals: Introduction and steady-state analysis

It is well known that constant-modulus-based algorithms present a large mean-square error for high-order quadrature amplitude modulation (QAM) signals, which may damage the switching to decision-directed-based algorithms. In this paper, we introduce a regional multimodulus algorithm for blind equalization of QAM signals that performs similar to the supervised normalized least-mean-squares (NLMS) algorithm, independently of the QAM order. We find a theoretical relation between the coefficient vector of the proposed algorithm and the Wiener solution and also provide theoretical models for the steady-state excess mean-square error in a nonstationary environment. The proposed algorithm in conjunction with strategies to speed up its convergence and to avoid divergence can bypass the switching mechanism between the blind mode and the decision-directed mode. (c) 2012 Elsevier B.V. All rights reserved.

Molecular Dynamics Investigations of PRODAN in a DLPC Bilayer

Molecular dynamics computer simulations have been performed to identify preferred positions of the fluorescent probe PRODAN in a fully hydrated DLPC bilayer in the fluid phase. In addition to the intramolecular charge-transfer first vertical excited state, we considered different charge distributions for the electronic ground state of the PRODAN molecule by distinct atomic charge models corresponding to the probe molecule in vacuum as well as polarized in a weak and a strong dielectric solvent (cyclohexane and water). Independent on the charge distribution model of PRODAN, we observed a preferential orientation of this molecule in the bilayer with the dimethylamino group pointing toward the membrane's center and the carbonyl oxygen toward the membrane's interface. However, changing the charge distribution model of PRODAN, independent of its initial position in the equilibrated DLPC membrane, we observed different preferential positions. For the ground state representation without polarization and the in-cyclohexane polarization, the probe maintains its position close to the membrane's center. Considering the in-water polarization model, the probe approaches more of the polar headgroup region of the bilayer, with a strong structural correlation with the choline group, exposing its oxygen atom to water molecules. PRODAN's representation of the first vertical excited state with the in-water polarization also approaches the polar region of the membrane with the oxygen atom exposed to the bilayer's hydration shell. However, this model presents a stronger structural correlation with the phosphate groups than the ground state. Therefore, we conclude that the orientation of the PRODAN molecule inside the DLPC membrane is well-defined, but its position is very sensitive to the effect of the medium polarization included here by different models for the atomic charge distribution of the probe.

Mixed-valence state of symmetric diruthenium complexes: synthesis, characterization, and electron transfer investigation

Complexes of the type {[(pyS)Ru(NH3)(4)](2)-mu-L}(n), where pyS = 4-mercaptopyridine, L = 4,4'-dithiodipyridine (pySSpy), pyrazine (pz) and 1,4-dicyanobenzene (DCB), and n = +4 and +5 for fully reduced and mixed-valence complexes, respectively, were synthesized and characterized. Electrochemical data showed that there is electron communication between the metal centers with comproportionation constants of 33.2, 1.30 x 10(8) and 5.56 x 10(5) for L = pySSpy, pz and DCB, respectively. It was also observed that the electronic coupling between the metal centers is affected by the p-back-bonding interaction toward the pyS ligand. Raman spectroscopy showed a dependence of the intensity of the vibrational modes on the exciting radiations giving support to the assignments of the electronic transitions. The degree of electron communication between the metal centers through the bridging ligands suggests that these systems can be molecular wire materials.