983 resultados para ab initio quantum chemical method and calculations


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The purpose of this study was to characterize and to evaluate the bioactivity potential of experimental root canal sealers (ES) based on Portland cement, epoxy resin with nano- and micro-particles of niobium or zirconium oxide used as radiopacifiers in comparison to AH Plus and MTA Fillapex. Methods Specimens of the sealers (10 mm in diameter × 1 mm thick) were prepared and the radiopacity was evaluated according to ISO 6876 (2012) specifications. Characterization of the sealers was performed under the scanning electron microscope (SEM) immediately after setting and after immersion for 28 days in Hank's balanced salt solution (HBSS). In addition X-ray energy dispersive spectroscopy (EDS), X-ray diffraction (XRD) and Fourier transform infrared (FT-IR) spectroscopy were also performed. The pH and calcium ion release were measured after 1, 7, 14, 21 and 28 days after completion of seating using a digital pH meter and an atomic absorption spectrophotometer, respectively. Results The experimental sealers exhibited an average radiopacity of 2.5 mm thickness of aluminum, which was similar to MTA Fillapex (P > 0.05) and inferior to AH Plus (P < 0.05). AH Plus did not show bioactivity. Although the experimental sealers did not exhibit the formation of hydration product, they encouraged the deposition of crystalline spherical structures of calcium deficient phosphate. The highest pH and calcium release values were observed with the experimental sealers (P < 0.01). ES-Nb-micro was the only sealer to present hexagonal shaped crystal deposition. Significance Novel root canal sealers based on a mixture of Portland cement, epoxy resin and radiopacifier exhibited a degree of bioactivity although no evidence of cement hydration was demonstrated on material characterization. The radiopacifier particle size had limited effect on the sealer microstructure and chemical properties.

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Fertilizer use in no-till systems must be aligned with a correct interpretation of soil chemical attributes and crop demands. The objectives of this work were evaluate the effects of pre-sowing application of ammonium sulfate (AS) and of cover crops on the yields and soil chemical attributes of no-till cotton (Gossypium hirsutum L. r. latifolium Hutch) over two harvesting years. The experiment was arranged in randomized complete block design, with the plots in strips, and the variables were three cover crops (Raphanus sativus L., Avena strigosa L. and Avena sativa L.) and four AS doses (0, 150, 300, and 450 kg ha-1) applied over millet dry biomass. The cotton in the experimental plots was manually harvested on April 25, 2007 and April 24, 2008. The soil samples were collected between cotton rows in all plots on May 5, 2007 and May 12, 2008, at depths of 0.0-0.05, 0.05-0.10, and 0.10-0.20 m for soil fertility analyses. The increasing doses of AS induced lower soil pH, and calcium (Ca) and magnesium (Mg) levels in the superficial soil layer, as well as higher exchangeable aluminum (Al) and sulfur (S) levels until a depth of 0.20 m. Seed cotton yields increased with increasing AS doses.

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Orthodontic mini-implants are used in clinical practice to provide efficient and aesthetically-pleasing anchorage. AIM: To evaluate the hardness Vickers hardness and chemical composition of mini-implant titanium alloys from five commercial brands. METHODS: Thirty self-drilling mini-implants, six each from the following commercial brands, were used: Neodent NEO, Morelli MOR, Sin SIN, Conexão CON, and Rocky Mountain RMO. The hardness and chemical composition of the titanium alloys were performed by the Vickers hardness test and energy dispersive X-ray spectroscopy, respectively. RESULTS: Vickers hardness was significantly higher in SIN implants than in NEO, MOR, and CON implants. Similarly, VH was significantly higher in RMO implants than in MOR and NEO ones. In addition, VH was higher in CON implants than in NEO ones. There were no significant differences in the proportions of titanium and aluminum in the mini-implant alloy of the five commercial brands. Conversely, the proportion of vanadium differed significantly between CON and MOR/NEO implants. CONCLUSIONS: Mini-implants of different brands presented distinct properties of hardness and composition of the alloy.

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Mixture modeling methodology was used to investigate interactions of sugar, oligofructose and inulin in papaya nectars as related to sensory liking and chemical characteristics. Mixing sugar and inulin and increasing the sugar proportion raised the liking of flavor and sweetness and the overall acceptability of papaya nectars. Addition of the three components, along with raising the sugar proportion, increased the ash and soluble solids content in papaya nectars. The internal preference mappings showed that all nectars with oligofructose and inulin were as well liked as nectar containing sugar alone, except for some formulations with lower quantities of sugar. Formulations with 6 g/100 g sugar and 6 g/100 g inulin, or with 8 g/100 g sugar, 2 g/100 g inulin and 2 g/100 g oligofructose, can be considered to be the best formulations to produce, with regard to sensory liking and adequacy of chemical parameters, besides all papaya nectars with addition of oligofructose and inulin can potentially be claimed as prebiotic. (C) 2015 Elsevier Ltd. All rights reserved.

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Acalypha californica Benth., is a plant in the northwestern region from Mexico, commonly known as "cancer herb" and used in traditional medicine for treating cancer. In the present study we have investigated the antiproliferative activity of methanolic extract of A. californica and its fractions in cancer cell lines and phytochemical analysis and mechanism of apoptosis of the fractions with antiproliferative activity. The antiproliferative activity of methanol extract and its fractions of solvents were evaluated by MTT assay against the M12.A(k).C3.F6, RAW 264.7, HeLa and L929 cell lines. Active fractions were fractionated by molecular exclusion chromatography, HPLC and MPLC. The identification of compounds was performed by NMR and FIA-ESI-IT-MS/MS analysis. Apoptotic mechanism was analyzed by flow cytometry, determining the reduction in the mitochondrial membrane potential (JC-1) and the activity of caspases 3,8 and 9. Cell viability assays showed that the hexane fraction of the methanol extract of the plant has significant effects against cancer lines RAW 264.7 (IC50 = 52.08 +/- 1.06 mu g/mL) and HeLa (IC50 = 46.77 +/- 1.09 mu g/mL), the residual fraction showed a selective effect on cell lines M12.A(k).C3.F6 (IC50 = 59.90 +/- 1.05 mu g/mL), RAW 264.7 (IC50 = 58.93 +/- 1.26 mu g/mL) and HeLa (IC50 = 50.11 +/- 1.135 mu g/mL) compared to the control cell line L929 (IC50 = 100.00 +/- 1.09 mu g/mL). The chemical characterization of the active fractions allowed the identification of p-sitosterol and stigmasterol in hexane fraction and some phenolic acids, proanthocyanidins and flavonoids in the residual fraction. The methanol extract and hexane fraction reduces mitochondrial membrane potential significantly and activates caspases 3, 8 and 9. Because of the antiproliferative activity observed, our results provide a rational basis for the use of extracts of A. californica in treating various types of cancer in traditional medicine from Mexico. The extracts induce apoptosis via activation of caspases. (C) 2015 Elsevier B.V. All rights reserved.

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The objective was to evaluate the chemical composition and in vitro digestibility of sugarcane hydrolysed with increasing doses of calcium oxide and varying air exposure times. A completely randomised, split plot design was used; the doses were allocated to the plots, and the air exposure times were allocated to the subplots, with four repetitions. The data underwent analysis of variance and were laid out according to the effect of the treatment on the components of polynomial regressions, and evaluated at the 5% probability. The increase in the dosage negatively affected the quantities of neutral-detergent fibre (NDF), acid-detergent fibre (ADF), lignin (LIG), total carbohydrates (TC), cellulose (CEL), crude protein (CP), and ether extract (EE); and positively affected the quantities of non-fibrous carbohydrates (NFC) and mineral matter (MM). The addition of calcium oxide improved the in vitro digestible dry matter (IVDMD) coefficients and was able to keep up to 72 hours. The in vitro digestibility of the neutral-detergent fibre (IVDNDF) and of the acid-detergent fibre (IVDADF) coefficients decreased when calcium oxide was added. Calcium oxide has the ability to hydrolyse the fibrous fraction and conserve chopped sugarcane. Doses of 0.5 and 1.0% lime exhibited similar results to those achieved at higher doses; therefore, higher doses are not required in the hydrolyses of sugarcane. Over time, the sugarcane deteriorates, but this deterioration is reduced by the addition of calcium oxide.

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We derive an infinite set of conserved charges for some Z(N) symmetric quantum spin models by constructing their Lax pairs. These models correspond to the Potts model, Ashkin-Teller model and the particular set of self-dual Z(N) models solved by Fateev and Zamolodchikov [6]. The exact ground state energy for this last family of hamiltonians is also presented. © 1986.

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Ferroelectric strontium barium niobate solid solutions had received great attention due to their excellent pyroelectric, electrooptic and photorefractive properties. Furthermore, they usually also present very interesting phase transition characteristics. In this work, polycrystalline single phase Sr 0.75 Ba 0.25 Nb 2 O 6 thin films were prepared by a hybrid chemical method and deposited on Pt/Ti/SiO 2 /Si substrates. The temperature dependence of dielectric constant was measured at different frequencies and bias field levels. The presence of two dielectric dispersion regions with relaxor characteristics was observed at distinct temperature ranges, corresponding to the ferro-paraelectric and to a structural phase transition at low temperatures, respectively. A specific dielectric dispersion region, associated with an incommensurate superstructure frequently observed in bulk samples, was not observed in this films probably due to their small grain sizes. © 2002 Taylor & Francis.

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

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An extended Weyl-Wigner transformation which maps operators onto periodic discrete quantum phase space representatives is discussed in which a mod N invariance is explicitly implemented. The relevance of this invariance for the mapped expression of products of operators is discussed. © 1992.

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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

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The aim of this paper was to develop formulations increased of DMAE and evaluate their physical-chemical stability and rheological behavior. Eleven formulations containing 3% DMAE pidolate or 3% DMAE acetamidobenzoate were developed and both preliminary stabilities tests and rheological measurements were carried out. They were considered stable during all period of study. The type of DMAE did not modify the viscosity of the emulsion and all presented pseudoplastic behavior with hysteresis area. An increase of hysteresis area could be observed with DMAE addition. The results point that the type of DMAE can influence the physical stability of the final product.

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This work evaluated the rainwater chemical composition and the annual atmospheric deposition in Sorocaba, (Sao Paulo State), Brazil. One sampling ˜ point was chosen and forty samples were collected between January and December 2006. The analyses were performed for pH, electrical conductivity, sodium, calcium, potassium, magnesium, sulphate, nitrate, phosphate, alkalinity and chloride. The rainwater pH varied from 5.20 to 6.40, being Ca2+ the main ion responsible for controlling the rainwater pH. The ionic concentration decreases in the following order: Ca2+>Na+> K+>Mg2+ for cations and SO2− 4 >HCO− 3 >NO− 3 >Cl−>PO3− 4 for anions. The annual atmospheric deposition appears to be controlled by the following sources: mining activities and cement factories (Ca2+ and HCO− 3 ), agricultural activities (K+, NO− 3 and PO3− 4 ), soil dust (Na+, Mg2+ and HCO− 3 ) and fossil fuel burning (SO2− 4 )

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

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In 2001, the U.S. Geological Survey, as part of the National Water Quality Assessment (NAWQA) Program, initiated a topical study of Transport of Anthropogenic and Natural Contaminants (TANC) to PSW (public-supply wells). Local-scale and regional-scale TANC study areas were delineated within selected NAWQA study units for intensive study of processes effecting transport of contaminants to PSWs. This report describes results from a local-scale TANC study area at York, Nebraska, within the High Plains aquifer, including the hydrogeology and geochemistry of a 108-square-kilometer study area that contains the zone of contribution to a PSW selected for study (study PSW), and describes factors controlling the transport of selected anthropogenic and natural contaminants to PSWs.