DFT + U Simulation of the Ti4O7-TiO2 Interface

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

A comparison of charge-transfer mechanisms at rotated disk electrode for biomimetic binuclear and tetranuclear oxo-manganese complex in aqueous solution

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Three-body Faddeev calculation for 11Li with separable potentials

The halo nucleus 11Li is treated as a three-body system consisting of an inert core of 9Li plus two valence neutrons. The Faddeev equations are solved using separable potentials to describe the two-body interactions, corresponding in the n-9Li subsystem to a p1/2 resonance plus a virtual s-wave state. The experimental 11Li energy is taken as input and the 9Li transverse momentum distribution in 11Li is studied. [S0556-2813(99)01703-3].

Pre-task music improves swimming performance

The purpose of this study was to investigate the effects of pre--task music on swimming performance and other psychological variables. A randomized counterbalanced within--subjects (experimental and control condition) design was employed. Eighteen regional level male swimmers performed two 200m freestyle swimming time trials. Participants were exposed to either 5min of self--selected music (pre--task music condition) or 5min of silence (control condition) and, after 1 minute, performed the swimming task. Swimming time was significantly shorter (--1.44%) in the pre--task music condition. Listening to pre--task music increased motivation to perform the swimming task, while arousal remained unchanged. While fatigue increased after the swimming task in both conditions, vigour, ratings of perceived exertion and affective valence were unaltered. It is concluded, for the first time, that pre--task music improves swimming performance.

Como os sintomas de transtornos mentais e comportamentais influenciam a memória operacional de universitários?

Pós-graduação em Psicologia do Desenvolvimento e Aprendizagem - FC

As cortinas que cerram o Vale: religião e secularização na diocese de Limoeiro do Norte/CE (1940-1980)

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

Modeling the crystallographic structure of Ho(Ni,Co,Mn)O3±δ perovskite-type manganite

Crystallographic and microstructural properties of Ho(Ni,Co,Mn)O3± perovskite-type multiferroic material are reported. Samples were synthesized with a modified polymeric precursor method. The synchrotron X-ray powder diffraction (SXRPD) technique associated to Rietveld refinement method was used to perform structural characterization. The crystallographic structures, as well as microstructural properties, were studied to determine unit cell parameters and volume, angles and atomic positions, crystallite size and strain. X-ray energies below the absorption edges of the transition metals helped to determine the mean preferred atomic occupancy for the substituent atoms. Furthermore, analyzing the degree of distortion of the polyhedra centered at the transitions metal atoms led to understanding the structural model of the synthesized phase. X-ray photoelectron spectroscopy (XPS) was performed to evaluate the valence states of the elements, and the tolerance factor and oxygen content. The obtained results indicated a small decrease distortion in structure, close to the HoMnO3 basis compound. In addition, the substituent atoms showed the same distribution and, on average, preferentially occupied the center of the unit cell.

First-principles simulation of elastic constants and electronic properties of GaN

The electronic and structural properties and elastic constants of the wurtzite phase of GaN, was investigated by computer simulation at Density Functional Theory level, with B3LYP and B3PW hybrid functional. The electronic properties were investigated through the analysis of the band structures and density of states, and the mechanical properties were studied through the calculus of the elastic constants: C11, C33, C44, C12, and C13. The results show that the maximum of the valence band and the minimum of the conduction band are both located at the Γ point, indicating that GaN is a direct band gap semiconductor. The following constants were obtained for B3LYP and B3PW (in brackets): C11 = 366.9 [372.4], C33 = 390.9 [393.4], C44 = 99.1 [96.9], C12 = 143.6 [155.2], and C13 = 107.6 [121.4].

Estudo da modificação da fotoluminescência em α-Bi2O3 após tratamento térmico assistido por pressão

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Síntese e caracterização de materiais semicondutores nanoestruturados luminescentes à base de ZnS

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Influência da temperatura e do termoperíodo sobre a taxa metabólica de repouso em cascavéis, Crotalus durissus (Serpentes: Viperidae)

Snakes are ectothermic animals and, therefore, their physiological functions are strongly affected by temperature. For instance, the resting metabolic rate (RMR) of this animals increase with the rise in body temperature. However, metabolic determinations in ectothermic organisms, including snakes, are generally made by submitting the animals to constant temperature regimes. This experimental procedure, although widely used, accepted and certainly suitable in several cases, submit the animals to a very different situation from that experienced by them in nature. In fact, ectothermics are known by presenting extensive variations in their body temperatures trough the day and/or seasons. If this disagreement between the thermal biology of the animals and the experimental conditions, for instance over the circadian cycle, affects the determinations of metabolic rates of ectotherm animals, remains quite uncertain. Thus, this study aimed to test the effects of different thermal regimes (fluctuating vs constant) in different temperature ranges over the TMR of rattlesnakes (Crotalus durissus). Therefore, the TMR of rattlesnakes was measured by the oxygen consumption rates ( V O2) in the constant temperatures of 15°C, 20°C, 25°C, 30°C and 35°C. For fluctuating regimes, snakes were measured in thermoperiods of 12/12 hours, as follows: 15°C and 25°C; 20°C and 30°C; 25°C and 35°C. Our results show that the RMR of C. durissus rises as the temperature increases, regardless of the thermal regime. The obtained RMR in the constant regimes of 20°C and 25°C was not different from that measured in the correspondent fluctuating regimes (i.e., 15 - 25°C e 20 - 30°C). However, at constant 30°C, the RMR was significantly higher than that obtained in the 30°C fluctuating regime (25 - 35ºC). This indicates that the potential effects in submitting of snakes to different thermal regimes of its thermal biology become more important with...

Influência da temperatura e do termoperíodo sobre a taxa metabólica de repouso em cascavéis, Crotalus durissus (Serpentes: Viperidae)

Snakes are ectothermic animals and, therefore, their physiological functions are strongly affected by temperature. For instance, the resting metabolic rate (RMR) of this animals increase with the rise in body temperature. However, metabolic determinations in ectothermic organisms, including snakes, are generally made by submitting the animals to constant temperature regimes. This experimental procedure, although widely used, accepted and certainly suitable in several cases, submit the animals to a very different situation from that experienced by them in nature. In fact, ectothermics are known by presenting extensive variations in their body temperatures trough the day and/or seasons. If this disagreement between the thermal biology of the animals and the experimental conditions, for instance over the circadian cycle, affects the determinations of metabolic rates of ectotherm animals, remains quite uncertain. Thus, this study aimed to test the effects of different thermal regimes (fluctuating vs constant) in different temperature ranges over the TMR of rattlesnakes (Crotalus durissus). Therefore, the TMR of rattlesnakes was measured by the oxygen consumption rates ( V O2) in the constant temperatures of 15°C, 20°C, 25°C, 30°C and 35°C. For fluctuating regimes, snakes were measured in thermoperiods of 12/12 hours, as follows: 15°C and 25°C; 20°C and 30°C; 25°C and 35°C. Our results show that the RMR of C. durissus rises as the temperature increases, regardless of the thermal regime. The obtained RMR in the constant regimes of 20°C and 25°C was not different from that measured in the correspondent fluctuating regimes (i.e., 15 - 25°C e 20 - 30°C). However, at constant 30°C, the RMR was significantly higher than that obtained in the 30°C fluctuating regime (25 - 35ºC). This indicates that the potential effects in submitting of snakes to different thermal regimes of its thermal biology become more important with...

Spatial analysis of egg distribution and geographic changes in the spawning habitat of the Brazilian sardine Sardinella brasiliensis

This paper establishes the spawning habitat of the Brazilian sardine Sardinella brasiliensis and investigates the spatial variability of egg density and its relation with oceanographic conditions in the shelf of the south-east Brazil Bight (SBB). The spawning habitats of S. brasiliensis have been defined in terms of spatial models of egg density, temperature-salinity plots, quotient (Q) analysis and remote sensing data. Quotient curves (Q(C)) were constructed using the geographic distribution of egg density, temperature and salinity from samples collected during nine survey cruises between 1976 and 1993. The interannual sea surface temperature (SST) variability was determined using principal component analysis on the SST anomalies (SSTA) estimated from remote sensing data over the period between 1985 and 2007. The spatial pattern of egg occurrences in the SBB indicated that the largest concentration occurred between Paranagua and Sao Sebastiao. Spawning habitat expanded and contracted during the years, fluctuating around Paranagua. In January 1978 and January 1993, eggs were found nearly everywhere along the inner shelf of the SBB, while in January 1988 and 1991 spawning had contracted to their southernmost position. The SSTA maps for the spawning periods showed that in the case of habitat expansion (1993 only) anomalies over the SBB were zero or slightly negative, whereas for the contraction period anomalies were all positive. Sardinella brasiliensis is capable of exploring suitable spawning sites provided by the entrainment of the colder and less-saline South Atlantic Central Water onto the shelf by means of both coastal wind-driven (to the north-east of the SBB) and meander-induced (to the south-west of the SBB) upwelling.

Prefrontal cortex modulation using transcranial DC stimulation reduces alcohol craving: A double-blind, sham-controlled study

Background: Functional neuroimaging studies have shown that specific brain areas are associated with alcohol craving including the dorsolateral prefrontal cortex (DLPFC). We tested whether modulation of DLPFC using transcranial direct current stimulation (tDCS) could alter alcohol craving in patients with alcohol dependence while being exposed to alcohol cues. Methods: We performed a randomized sham-controlled study in which 13 subjects received sham and active bilateral tDCS delivered to DLPFC (anodal left/cathodal right and anodal right/cathodal left). For sham stimulation, the electrodes were placed at the same positions as in active stimulation; however, the stimulator was turned off after 30 s of stimulation. Subjects were presented videos depicting alcohol consumption to increase alcohol craving. Results: Our results showed that both anodal left/cathodal right and anodal right/cathodal left significantly decreased alcohol craving compared to sham stimulation (p < 0.0001). In addition, we found that following treatment, craving could not be further increased by alcohol cues. Conclusions: Our findings showed that tDCS treatment to DLPFC can reduce alcohol craving. These findings extend the results of previous studies using noninvasive brain stimulation to reduce craving in humans. Given the relatively rapid suppressive effect of tDCS and the highly fluctuating nature of alcohol craving, this technique may prove to be a valuable treatment strategy within the clinical setting. (C) 2007 Elsevier Ireland Ltd. All rights reserved.

Accurate ab initio potential energy surfaces for the (3)A '' and (3)A ' electronic states of the O(P-3) plus HBr system

In this work, we report the construction of potential energy surfaces for the (3)A '' and (3)A' states of the system O(P-3) + HBr. These surfaces are based on extensive ab initio calculations employing the MRCI+Q/CBS+SO level of theory. The complete basis set energies were estimated from extrapolation of MRCI+Q/aug-cc-VnZ(-PP) (n = Q, 5) results and corrections due to spin-orbit effects obtained at the CASSCF/aug-cc-pVTZ(-PP) level of theory. These energies, calculated over a region of the configuration space relevant to the study of the reaction O(P-3) + HBr -> OH + Br, were used to generate functions based on the many-body expansion. The three-body potentials were interpolated using the reproducing kernel Hilbert space method. The resulting surface for the (3)A '' electronic state contains van der Waals minima on the entrance and exit channels and a transition state 6.55 kcal/mol higher than the reactants. This barrier height was then scaled to reproduce the value of 5.01 kcal/mol, which was estimated from coupled cluster benchmark calculations performed to include high-order and core-valence correlation, as well as scalar relativistic effects. The (3)A' surface was also scaled, based on the fact that in the collinear saddle point geometry these two electronic states are degenerate. The vibrationally adiabatic barrier heights are 3.44 kcal/mol for the (3)A '' and 4.16 kcal/mol for the (3)A' state. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4705428]