Structural and spectroscopic properties of the diazocarbene radical (CNN) and its ions CNN(+) and CNN(-): a high-level theoretical investigation

The diazocarbene radical, CNN, and the ions CNN(+) and CNN(-) were investigated at a high level of theory. Very accurate structural parameters for the states X(3)Sigma(-) and A(3)Pi of CNN, and X(2)Pi of both CNN(+) and CNN(-) were obtained with the UCCSD(T) method using correlated-consistent basis functions with extrapolations to the complete basis set limit, with valence only and also with all electrons correlated. Harmonic and anharmonic frequencies were obtained for all species and the Renner parameter and average frequencies evaluated for the Pi states. At the UCCSD(T)/CBS(T-5) level of theory, Delta(f)H(0 K) = 138.89 kcal/mol and Delta(f)H(298 K) = 139.65 kcal/mol were obtained for diazocarbene; for the ionization potential and the electron affinity of CNN, 10.969 eV (252.95 kcal/mol), and 1.743 eV (40.19 kcal/mol), respectively, are predicted. Geometry optimization was also carried out with the CASSCF/MRCI/CBS(T-5) approach for the states X(3)Sigma(-) A(3)Pi, and a(1)Delta of CNN, and with the CASSCF/MRSDCI/aug-cc-pVTZ approach for the states b(1)Sigma(+), c(1)Pi, d(1)Sigma(-), and B(3)Sigma(-), and excitation energies (T(e)) evaluated. Vertical energies were calculated for 15 electronic states, thus improving on the accuracy of the five transitions already described, and allowing for a reliable overview of a manifold of other states, which is expected to guide future spectroscopic experiments. This study corroborates the experimental assignment for the vertical transition X (3)Sigma(-) <- E (3)Pi.

Isomers on the [H, S(2), Cl] potential energy surface: A high level investigation

This study reports a systematic state-of-the-art characterization of new sulfur-chlorine species on the [H, S(2), Cl] potential energy surface. Coupled cluster theory singles and doubles with perturbative contributions of connected triples, using the series of correlation consistent basis sets with extrapolations to the complete basis set limit (CBS), were employed to quantify the energetic quantities involved in the isomerization processes on this surface. The structures and vibrational frequencies are unique for some species and represent the most accurate investigation to date. These molecules are potentially a new route of coupling the sulfur and chlorine chemistries in the atmosphere, and conditions of high concentration of H(2)S (HS) like in volcanic eruptions might contribute to their formation. Also an assessment of the MP2/CBS approach relative to CCSD(T)/CBS provides insights on the expected performance of MP2/CBS on the characterization of polysulfides, and also of more complex systems containing disulfide bridges. (C) 2009 Elsevier B.V. All rights reserved.

Classification of Parkinson’s Disease using MultiPass Lvq,Logistic Model Tree,K-Star for Audio Data set : Classification of Parkinson Disease using Audio Dataset

Parkinson's disease (PD) is a degenerative illness whose cardinal symptoms include rigidity, tremor, and slowness of movement. In addition to its widely recognized effects PD can have a profound effect on speech and voice.The speech symptoms most commonly demonstrated by patients with PD are reduced vocal loudness, monopitch, disruptions of voice quality, and abnormally fast rate of speech. This cluster of speech symptoms is often termed Hypokinetic Dysarthria.The disease can be difficult to diagnose accurately, especially in its early stages, due to this reason, automatic techniques based on Artificial Intelligence should increase the diagnosing accuracy and to help the doctors make better decisions. The aim of the thesis work is to predict the PD based on the audio files collected from various patients.Audio files are preprocessed in order to attain the features.The preprocessed data contains 23 attributes and 195 instances. On an average there are six voice recordings per person, By using data compression technique such as Discrete Cosine Transform (DCT) number of instances can be minimized, after data compression, attribute selection is done using several WEKA build in methods such as ChiSquared, GainRatio, Infogain after identifying the important attributes, we evaluate attributes one by one by using stepwise regression.Based on the selected attributes we process in WEKA by using cost sensitive classifier with various algorithms like MultiPass LVQ, Logistic Model Tree(LMT), K-Star.The classified results shows on an average 80%.By using this features 95% approximate classification of PD is acheived.This shows that using the audio dataset, PD could be predicted with a higher level of accuracy.

Non-durable consumption and real-estate prices in Brazil: panel-data analysis at the state level

Housing is an important component of wealth for a typical household in many countries. The objective of this paper is to investigate the effect of real-estate price variation on welfare, trying to close a gap between the welfare literature in Brazil and that in the U.S., the U.K., and other developed countries. Our first motivation relates to the fact that real estate is probably more important here than elsewhere as a proportion of wealth, which potentially makes the impact of a price change bigger here. Our second motivation relates to the fact that real-estate prices boomed in Brazil in the last five years. Prime real estate in Rio de Janeiro and São Paulo have tripled in value in that period, and a smaller but generalized increase has been observed throughout the country. Third, we have also seen a recent consumption boom in Brazil in the last five years. Indeed, the recent rise of some of the poor to middle-income status is well documented not only for Brazil but for other emerging countries as well. Regarding consumption and real-estate prices in Brazil, one cannot imply causality from correlation, but one can do causal inference with an appropriate structural model and proper inference, or with a proper inference in a reduced-form setup. Our last motivation is related to the complete absence of studies of this kind in Brazil, which makes ours a pioneering study. We assemble a panel-data set for the determinants of non-durable consumption growth by Brazilian states, merging the techniques and ideas in Campbell and Cocco (2007) and in Case, Quigley and Shiller (2005). With appropriate controls, and panel-data methods, we investigate whether house-price variation has a positive effect on non-durable consumption. The results show a non-negligible significant impact of the change in the price of real estate on welfare consumption), although smaller then what Campbell and Cocco have found. Our findings support the view that the channel through which house prices affect consumption is a financial one.

Feeding level and frequency for freshwater angelfish

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

NH3+N2O3 reaction. High level calculations

We have undertaken a comprehensive study of the NH3 + N2O3 reaction in gas phase. Total energies of reactants, intermediates, transition states, and products have been calculated at CBS-QB3 level of theory. The corresponding BSSE analysis were performed at the highest level of theory, i.e. MP2 using the complete basis set (CBS) extrapolation at CBS-QB3 optimized geometries. A detailed mechanism was proposed for 2NH(3) - N2O3 -> 2N(2) - 3H(2)O with Delta H-r= - 170.08 kcal/mol N-2. (c) 2005 Elsevier B.V. All rights reserved.

Effect of low-level laser irradiation on odontoblast-like cells

Low-level laser therapy (LLLT), also referred to as therapeutic laser, has been recommended for a wide array of clinical procedures, among which the treatment of dentinal hypersensitivity. However, the mechanism that guides this process remains unknown. Therefore, the objective of this study was to evaluate in vitro the effects of LLL irradiation on cell metabolism (MTT assay), alkaline phosphatase (ALP) expression and total protein synthesis. The expression of genes that encode for collagen type-1 (Col-1) and fibronectin (FN) was analyzed by RT-PCR. For such purposes, oclontoblast-like cell line (MDPC-23) was previously cultured in Petri dishes (15000 cells/cm(2)) and submitted to stress conditions during 12 h. Thereafter, 6 applications with a monochromatic near infrared radiation (GaAlAs) set at predetermined parameters were performed at 12-h intervals. Non-irradiated cells served as a control group. Neither the MTT values nor the total protein levels of the irradiated group differed significantly from those of the control group (Mann-Whitney test; p > 0.05). on the other hand, the irradiated cells showed a decrease in ALP activity (Mann-Whitney test; p < 0.05). RT-PCR results demonstrated a trend to a specific reduction in gene expression after cell irradiation, though not significant statistically (Mann-Whitney test; p > 0.05). It may be concluded that, under the tested conditions, the LLLT parameters used in the present study did not influence cell metabolism, but reduced slightly the expression of some specific proteins.

Analysis of plant LTR-retrotransposons at the fine-scale family level reveals individual molecular patterns

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

Correlation between balance and the level of functional independence among elderly people

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

Finding best urban routes based on analyses of high level and IOPT Petri net models

This paper presents a tool that combines two kinds of Petri Net analyses to set the fastest routes to one vehicle in a bounded area of traffic urban. The first analysis consists of the discovery of possible routes in a state space generated from an IOPT Petri net model given the initial marking as the vehicle position. The second analysis receives the routes found in the first analysis and calculates the state equations at incidence matrix created from the High Level Petri net model to define the fastest route for each vehicle that arrive in the roads. It was considered the exchange of information between vehicle and infrastructure (V2I) to get the position and speed of all vehicles and support the analyses. With the results obtained we conclude that is possible optimizing the urban traffic flow if this tool is applied to all vehicles in a bounded urban traffic. © 2012 IEEE.

Spurious shifts in the pattern of diurnal variation of sea level pressure of reanalysis datasets

The main purpose of this work is to report the presence of spurious discontinuities in the pattern of diurnal variation of sea level pressure of the three reanalysis datasets from: the National Centers for Environmental Prediction (NCEP) and National Center for Atmospheric Science (R1), the NCEP and Department of Energy (R2), and the European Centre for Medium Range Weather Forecasting (ERA-40). Such discontinuities can be connected to the major changes in the global observing system that have occurred throughout reanalyses years. In the R1, the richest period in discontinuities is 1956-1958, coinciding with the start of modern radiosonde observation network. Rapid increase in the density of surface-based observations from 1967 also had an important impact on both R1 and ERA-40, with larger impact on R1. The reanalyses show discontinuities in the 1970s related to the assimilation of radiances measured by the Vertical Temperature Profile Radiometer and TIROS-N Operational Vertical Sounders onboard satellites. In the ERA-40, which additionally assimilated Special Sensor Microwave/Imager data, there are discontinuities in 1987-1989. The R1 also presents further discontinuities, in 1988-1993 likely connected to replacement/introduction of NOAA-series satellites with different biases, and to the volcanic eruption of Mount Pinatubo in June 1991, which is known to have severely affected measurements of infrared radiances for several years. The discontinuities in 1996-1998 might be partially connected to change in the type of radiosonde, from VIZ-B to VIZ-B2. The R2, which covers only satellite era (1979-on), shows discontinuities mainly in 1992, 1996-1997, and 2001. The discontinuities in 1992 and 2001 might have been caused by change in the satellite measurements and those in 1996-1997 by some changes in land-based observations network. © 2012 Springer-Verlag.

In vitro transdentinal effect of low-level laser therapy

Low-level laser therapy (LLLT) has been used for the treatment of dentinal hypersensitivity. However, the specific LLL dose and the response mechanisms of these cells to transdentinal irradiation have not yet been demonstrated. Therefore, this study evaluated the transdentinal effects of different LLL doses on stressed odontoblast-like pulp cells MDPC-23 seeded onto the pulpal side of dentin discs obtained from human third molars. The discs were placed in devices simulating in vitro pulp chambers and the whole set was placed in 24-well plates containing plain culture medium (DMEM). After 24 h incubation, the culture medium was replaced by fresh DMEM supplemented with either 5% (simulating a nutritional stress condition) or 10% fetal bovine serum (FBS). The cells were irradiated with doses of 15 and 25 J cm-2 every 24 h, totaling three applications over three consecutive days. The cells in the control groups were removed from the incubator for the same times as used in their respective experimental groups for irradiation, though without activating the laser source (sham irradiation). After 72 h of the last active or sham irradiation, the cells were evaluated with respect to succinic dehydrogenase (SDH) enzyme production (MTT assay), total protein (TP) expression, alkaline phosphatase (ALP) synthesis, reverse transcriptase polymerase chain reaction (RT-PCR) for collagen type 1 (Col-I) and ALP, and morphology (SEM). For both tests, significantly higher values were obtained for the 25 J cm-2 dose. Regarding SDH production, supplementation of the culture medium with 5% FBS provided better results. For TP and ALP expression, the 25 J cm-2 presented higher values, especially for the 5% FBS concentration (Mann-Whitney p < 0.05). Under the tested conditions, near infrared laser irradiation at 25 J cm -2 caused transdentinal biostimulation of odontoblast-like MDPC-23 cells. © 2013 Astro Ltd.

Episode of Low Level Jets in the north and northeast coast of state of Para: a case study of 2002 april 21st to 22nd

Neste estudo descreve-se as características da estrutura vertical de um episódio de Jatos de Baixos Níveis (JBN) ocorrido no litoral do Pará, utilizando-se para tal, dados das radiossondagens de Ajuruteua, Município de Bragança coletados durante o experimento DESMATA (Impacto do Desmatamento Junto ao Litoral Atlântico da Amazônia) realizado no período de 08 a 22 de abril de 2002. Dentre os casos detectados no período chuvoso, selecionou-se um que se manteve por 12 horas com velocidade média de 15m/s e que estava direcionado de Nordeste para Leste, no ponto de máxima velocidade. Os resultados observacionais indicaram que, este JBN localizado no litoral Paraense foi resultado da ação combinada de dois fatores: (1) oscilação inercial e (2) baroclinia superficial. Estes dois fatores combinados sustentaram este JBN com intensidades entre 10 e 13m/s durante o dia e entre 14 e 16m/s durante a noite, localizado a uma altitude média de 800m acima da superfície.

Peanut mechanized digging regarding to plant population and soil water level

The largest losses in mechanical harvesting of peanuts occur during the stage of digging, and its assessment is still incipient in Brazil. Therefore, the aim of this study was to evaluate the quantitative losses and the performance of the tractor-digger-inverter, according to soil water content and plant populations. The experiment was conducted in a completely randomized block design with a factorial scheme 2 x 3, in which the treatments consisted of two soil, water content (19.3 and 24.8%) and three populations of plants (86,111, 127,603 and 141,144 plants ha-1), with four replications. The quantitative digging losses and the set mechanized performance were evaluated. The largest amount of visible and total losses was found in the population of 141.144 plants ha-1 for the 19.3% soil water content. The harvested material flow and the tractor-digger-inverter performance were not influenced by soil water content and plant population. The water content in the pods was higher in 24.8% soil water content only for the population of 86,111 plants ha-1; the yield was higher in the populations of 141.144 and 127.603 plants ha-1, in the 19.3 e 24.8% soil water content, respectively.

A genetic algorithm/mathematical programming approach to solve a two-level soft drink production problem

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)