Gaussian basis sets to the theoretical study of the electronic structure of perovskite (LaMnO3)

The Generator Coordinate Hartree-Fock (GCHF) method is applied to generate extended (20s14p), (30s19p13d), and (31s23p18d) Gaussian basis sets for the 0, Mn, and La atoms, respectively. The role of the weight functions (WFs) in the assessment of the numerical integration range of the GCHF equations is shown. These basis sets are then contracted to [5s3p] and [11s6p6d] for 0 and Mn atoms, respectively, and [17s11p7d] for La atom by a standard procedure. For quality evaluation of contracted basis sets in molecular calculations, we have accomplished calculations of total and orbital energies in the Hartree-Fock-Roothaan (HFR) method for (MnO1+)-Mn-5 and (LaO1+)-La-1 fragments. The results obtained with the contracted basis sets are compared with values obtained with the extended basis sets. The addition of one d polarization function in the contracted basis set for 0 atom and its utilization with the contracted basis sets for Mn and La atoms leads to the calculations of dipole moment and total atomic charges of perovskite (LaMnO3). The calculations were performed at the HFR level with the crystal [LaMnO3](2) fragment in space group C-2v the values of dipole moment, total energy, and total atomic charges showed that it is reasonable to believe that LaMnO3 presents behaviour of piezoelectric material. (C) 2003 Elsevier B.V. All rights reserved.

Efeito da palpação retal e da frequencia de inseminações na fertilidade de éguas inseminadas com sêmen fresco diluído

Forty-two mares were randomly assigned in a 3 x 2 factorial experiment which included three intervals between rectal palpation (6/6h, 12/12h and once a day palpation) and two frequencies of inseminations (daily or every other day). The mares were inseminated with semen from only one stallion, diluted in minimal contamination extender. There were no differences in the conception rate at first cycle, conception/cycle, conception total, efficiency of pregnancy in either system of rectal palpation, independently of the frequency of insemination utilized. Also there were no differences among intervals of rectal palpation concerning the following reproductive characteristics: number of cycles/mare, cycles/pregnant mare, cycles/ pregnancy, pregnancy/cycle, number of inseminations/mare, inseminations/ pregnant mare and insemination/open mare. There were no differences in pregnancy rate at first cycle, pregnancy rate/cycle, pregnancy rate total and efficiency of pregnancy between the two frequency of insemination. However, the frequency of insemination influenced the number of inseminations/mare, number of inseminations/ pregnant mare and inseminations/open mare. The highest values were observed with the mares inseminated daily. Therefore, insemination every other day can be recommended. If necessary the mare may be palpated rectally at intervals of six hours without reducing the pregnancy rate.

Investigation of piezoelectricity in perovskite (LaFeO3): A theoretical study

In a previous report we studied theoretically the piezoelectric effect in barium titanate (BaTiO3) [O. Treu Filho, J.C. Pinheiro, R.T. Kondo, J. Mol. Struct. (THEOCHEM), 671 (2004) 71]. In this article we applied the Hartree-Fock (HF) theory in the investigation of piezoelectricity in LaFeO3. Initially, the generator coordinate HF (GCHF) method was used to build 22s14p, 30s19p13d, and 32s24p17d Gaussian basis sets for O(3p), Fe(D-5), and La(D-2) atoms. Then those basis sets were contracted to [7s6p], [13s8p6d], and [18s13p7d], respectively. The quality of the contracted basis sets in polyatomic calculations was evaluated through calculations of total and orbital energies (HOMO and HOMO-1) of (FeO1+)-Fe-2 and (LaO1+)-La-1. Finally, the contracted basis sets were supplemented with polarization and diffuse functions and used to investigate the piezoelectricity in LaFeO3. The calculated properties were dipole moment, total energy, and atomic charges and the analysis of those properties showed that covalent bonds constitute the electronic structure of [LaFCO3](2) fragment. Therefore, it is reasonable to believe that LaFeO3 does not present piezoelectric properties. (C) 2006 Elsevier B.V. All rights reserved.

RELATING THE QCD POMERON TO AN EFFECTIVE GLUON MASS

We construct the Pomeron as an exchange of two nonperturbative gluons, where the nonperturbative gluon propagator is described by an approximate solution of the Schwinger-Dyson equation which contains a dynamically generated gluon mass. We compute the total and elastic differential (dsigma/dt) cross sections for pp scattering, obtaining agreement with the experimental data for a gluon mass m = 370 MeV for LAMBDA(QCD) = 300 MeV. In particular, the Pomeron effectively behaves like a photon-exchange diagram with a coupling determined by the glucon mass.

Inflammatory response to different endodontic irrigating solutions

Aim the aim of this study was to evaluate the inflammatory response to irrigating solutions injected into the peritoneal cavity of mice.Methodology Sixty mice received intra-peritoneal injections of 0.3 mL of 0.5% sodium hypochlorite, 2.0% chlorhexidine digluconate or phosphate buffered saline (PBS, control). Five animals of each group were sacrificed at 4, 24, 48 h and 7 days after the injection. Liquid from the peritoneal cavity of each animal was collected for the total and differential counting of inflammatory cells and protein leakage.Results the 0.5% sodium hypochlorite solution group had greater migration of neutrophils and mononuclear cells to the peritoneal cavity from 48 to 168 h (P < 0.05). There was a significant increase in protein leakage to the peritoneal cavity after 4 up to 48 h in the 0.5% sodium hypochlorite group compared to the control group. Protein leakage was similar in all groups at 168 h. The 2.0% chlorhexidine group had similar results to the control group at all time periods.Conclusions the 0.5% sodium hypochlorite solution induced an inflammatory response, however, the 2.0% chlorhexidine digluconate solution did not induce a significant inflammatory response.

Solubilização de fosfatos de rocha por Aspergillus niger em diferentes tipos de vinhaça

Aspergillus niger was inoculated into flasks containing mixed of different origins and fluorapatite as a source of phosphorus, or alternatively rock phosphates of different compositions. There was no difference in fungal growth or fluorapatite solubilization when sterilized or unsterilized vinasse was used. Total and soluble solid content was at least two times higher in 65/35 vinasse than in 10/1 vinasse. The higher total sugar content causing higher titratable acidity levels, or the lower fungal growth, may possibly have favored the greater accumulation of soluble phosphate in 10/1 than in 65/10 vinasse. No appreciable differences in residual soluble phosphate levels were detected with increasing fluorapatite concentrations. Rock phosphates of different origins and with different phosphorus concentrations affected the solubilizing ability of the fungus. Whereas crude concentrated apatite phosphorus favored the greatest accumulation of soluble phosphate in the culture medium (1.08 mg/ml), the highest solubilization (72% total phosphate) was achieved with Patos de Minas material obtained from the first crushing.

Basis sets applied to the theoretical study of the vibrational structure of hexaaquaaluminum(III) ion

Gaussian basis sets were developed with the Generator Coordinate Hartree-Fock (GCHF) method for the atoms from H (14s), O (23s16p), and Al (29sl9p) in the ground state. These basis sets were then contracted to 3s (12,1,1), 5s3p (18,2,1,1,1/14,1,1), and 7s5p (20,3,2,1,1,1,1/14,2,1,1,1) for H, O and Al atoms, respectively, by a standard procedure. The quality of contracted basis sets in molecular calculations was evaluated through studies of the total and orbital (epsilon(HOMO) and epsilon(HOMO-1)) energies at the HF level for the hexaaquaaluminum(III) ion, [AI(H(2)O)(6)](3+). For the O atom, the 5s3p was supplemented with d polarization function and it was used in combination with 3s, and 7s5p for H and Al atoms was used to the theoretical interpretation of the Infrared (IR) spectrum of hexaaquaaluminum(III) ion. The calculations of the IR-spectrum were also performed at the HF level and it showed that the basis sets obtained with the aid of GCHF method lead to the selection of useful contracted Gaussian basis sets for the theoretical study of vibrational property of ionic specie of our interest. (C) 2004 Elsevier B.V. All rights reserved.

Antitumor effect of Bothrops jararaca venom

MANY experimental studies have been carried out using snake venoms for the treatment of animal tumors, with controversial results. While some authors have reported an antitumor effect of treatment with specific snake venom fractions, others have reported no effects after this treatment. The aim of this study was to evaluate the effect of Bothrops jararaca venom (BjV) on Ehrlich ascites tumor (EAT) cells in vivo and in vitro. In the in vivo study, Swiss mice were inoculated with EAT cells by the intraperitoneal (i.p.) route and treated with BjV venom (0.4 mg/kg, i.p.), on the 1st, 4th, 7th, 10th, and 13th days. Mice were evaluated for total and differential cells number on the 2nd, 5th, 8th, 11th and 14th days. The survival time was also evaluated after 60 days of tumor growth. In the in vitro study, EAT and normal peritoneal cells were cultivated in the presence of different BjV concentrations (2.5, 5.0, 10.0, 20.0, 40.0, and 80 mug) and viability was verified after 3, 6, 12 and 24 h of cultivation. Results were analyzed statistically by the Kruskal-Wallis and Tukey tests at the 5% level of significance. It was observed that in vivo treatment with BjV induced tumor growth inhibition, increased animal survival time, decreased mortality, increased the influx of polymorphonuclear leukocytes on the early stages of tumor growth, and did not affect the mononuclear cells number. In vitro treatment with BjV produced a dose-dependent toxic effect on EAT and peritoneal cells, with higher effects against peritoneal cells. Taken together, our results demonstrate that BjV has an important antitumor effect. This is the first report showing this in vivo effect for this venom.

Designing Gaussian basis sets to the theoretical study of the piezoelectric effect of perovskite (BaTiO3)

Gaussian basis sets (24s14p, 30s19p14d, and 33s21p14d for O (P-3), Ti (S-5), and Ba (S-1) atoms, respectively), are designed with the strategy of the Generator Coordinate Hartree-Fock method. The basis sets are then contracted to [6s4p], [10s5p4d], and [16s9p5d] to O, Ti, and Ba atoms, respectively, and used in calculations of total and orbital energies of (TiO+2)-Ti-1 and (BaO)-Ba-1 fragments for quality evaluation in molecular studies. For O atom, the [6s4p] basis set is enriched with d polarization function and used along with the [10s5p4d] and [16s9p5d] basis sets for the theoretical study of the piezoelectric effect of perovskite (BaTiO3). The results of this work evidence that the piezoelectric properties in BaTiO3 can be caused by electrostatic interactions. (C) 2003 Elsevier B.V. All rights reserved.

An insight into the theoretical investigation of possible piezoelectric effect in samarium titanate (SmTiO3)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Gaussian basis sets by generator coordinate Hartree-Fock method to ab initio calculations of electron affinities of enolates

The Generator Coordinate Hartree-Fock (GCHF) method is employed to generate uncontracted 15s and 18s11p gaussian basis sets for the H, C and O atoms, respectively. These basis sets are then contracted to 3s and 4s H atom and 6s5p, for C and O atoms by a standard procedure. For quality evaluation of contracted basis sets in molecular calculations, we have accomplished calculations of total and orbital energies in the Hartree-Fock-Roothaaii (HFR) approach for CH, C(2) and CO molecules. The results obtained with the uncontracted basis sets are compared with values obtained with the standard D95, 6-311G basis sets and with values reported in the literature. The 4s and 6s5p basis sets are enriched with polarization and diffuse functions for atoms of the parent neutral systems and of the enolates anions (cycloheptanone enolate, 2,5-dimethyleyelopentanone enolate, 4-heptanone enolate, and di-isopropyl ketone enolate) from the literature, in order to assess their performance in ab initio molecular calculations, and applied for calculations of electron affinities of the enolates. The calculations were performed at the DFT (BLYP and B3LYP) and HF levels and compared with the corresponding experimental values and with those obtained by using other 6-3 1 + +G((*)) and 6-311 + +G((*)) basis sets from literature. For the enolates studied, the differences between the electron affinities obtained with GCHF basis sets, at the B3LYP level, and the experimental values are -0.001, -0,014, -0.001, and -0.001 eV. (C) 2002 Elsevier B.V. B.V. All rights reserved.

Temporal IgG subclasses response in dogs following vaccination against Leishmania with Leishmune (R)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Quantum chemical modeling of perovskite: An investigation of piezoelectricity in ferrite of yttrium

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Análise não destrutiva de pigmentos fotossintéticos em folhas de gergelim

The study aimed to relate the photosynthetic pigments, which were extracted in a laboratory and the readings were obtained by the portable chlorophyll meter ClorofiLOG 1030, by using mathematical models in sesame leaves. This work was conducted in December 2010, at Empresa Brasileira de Pesquisa Agropecuária (EMBRAPA) Cotton, where feaf discs were removed to measure chlorophyll indexes through the portable chlorophyll meter. The same leaf discs were subjected to extraction of photosynthetic pigments, by using 5 mL dimethyl sulfoxide (DMSO), and were kept in a water bath at 70 degrees C for 30 min. Afterwards, an aliquot of 3 mL was removed to be read in a spectrophotometer at wavelengths of 470, 646 and 663 nm. Based on analytical results, mathematical models were adjusted by using the chlorophyll index to predict the levels of chlorophyll a, b, and total, and of carotenoids and their relationships. The study concluded that the portable chlorophyll meter ClorofiLOG 1030 can be used to estimate the concentration of photosynthetic pigments in sesame leaves with high precision, besides saving resources and time.

Análise físico-química e composição nutricional da matéria prima e de substratos pré e pós cultivo de Pleurotus ostreatus

The aim of the present study was to carry out the physical, chemical and nutritional analyses of the alternative substrates formulated from wood and agroindustrial residues of the Amazon for Pleurotus ostreatus (Jacq.:Fr.) Kummer cultivation. The determination of C, N, pH, humidity, soluble solids, protein, fat, total fiber ash, carbohydrates (total and available) and energy were carried out. The substrates were formulated from sawdust of Simarouba amara Aubl. (marupa), Ochroma piramidale Cav. ex. Lam. (pau de balsa) and from the stein of Bactris gasipaes Kunth (pupunheira palm tree), and from Saccharum officinarum L. (sugar cane bagasse). The results demonstrated that the nutritional composition of the substrate is variable and the improvement of the quality of the spent substrate (energy and protein increment) promoted by the metabolism of the fungus during the cultivation, contributed for a more nutritive substrate than the initial one, which could be used as a compost for Agaricus sp. cultivation, as organic fertilizer and for bioremediation for contaminated soils.