Axial ligand influence on geometries, charge distributions and electronic structures of iron tetraazamacrocycle [Fe((II))TIM(X)(Y)](2+) complexes assessed by Density Functional Theory

We employed the Density Functional Theory along with small basis sets, B3LYP/LANL2DZ, for the study of FeTIM complexes with different pairs of axial ligands (CO, H(2)O, NH(3), imidazole and CH(3)CN). These calculations did not result in relevant changes of molecular quantities as bond lengths, vibrational frequencies and electronic populations supporting any significant back-donation to the carbonyl or acetonitrile axial ligands. Moreover, a back-donation mechanism to the macrocycle cannot be used to explain the observed changes in molecular properties along these complexes with CO or CH(3)CN. This work also indicates that complexes with CO show smaller binding energies and are less stable than complexes with CH(3)CN. Further, the electronic band with the largest intensity in the visible region (or close to this region) is associated to the transition from an occupied 3d orbital on iron to an empty pi* orbital located at the macrocycle. The energy of this Metal-to-Ligand Charge Transfer (MLCT) transition shows a linear relation to the total charge of the macrocycle in these complexes as given by Mulliken or Natural Population Analysis (NPA) formalisms. Finally, the macrocycle total charge seems to be influenced by the field induced by the axial ligands. (C) 2011 Elsevier Ltd. All rights reserved.

Abstract types and distributions in independent private value auctions

In this note, in an independent private values auction framework, I discuss the relationship between the set of types and the distribution of types. I show that any set of types, finite dimensional or not, can be extended to a larger set of types preserving incentive compatibility constraints, expected revenue and bidder’s expected utilities. Thus for example we may convexify a set of types making our model amenable to the large body of theory in economics and mathematics that relies on convexity assumptions. An interesting application of this extension procedure is to show that although revenue equivalence is not valid in general if the set of types is not convex these mechanism have underlying distinct allocation mechanism in the extension. Thus we recover in these situations the revenue equivalence.

Spontaneous Interblink Time Distributions in Patients with Graves' Orbitopathy and Normal Subjects

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Spatial variations at different observational scales and the seasonal distributions of stream macroalgae in a Brazilian subtropical region

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Between freedom and reclusion: Social support as a quality-of-life component in the family caregiver-dependent person binomial

This is a qualitative study which uses Grounded Theory as its methodological framework and Symbolic Interactionism as a theoretical base to understand the experience of family caregivers for Cerebrovascular Accident (CVA) patients with regard to social support during their rehabilitation process at home. The components (themes and categories) of the phenomenon assuming home care and specifically the themes assuming care with support and assuming care without support were inter-related for the purpose of comparison and analysis, in order to apprehend how the interaction between them occurred, It was observed that, in addition to the recovery of the patient's autonomy, social support is one of the intervenient components in the quality of life for the family caregiver-disabled person binomial, particularly with respect to the caregiver's freedom to resume his/her life plan.

Parturition intervals and distributions of parturitions by months of buffalo in Southern and South-eastern Brazil

Reproductive rate is an important component of economic success in livestock production. Parturition interval (IEP) is a direct measure of the productivity of the animal. Long IEP reduce the number of calves produced per year. The objective this study was to determine the distribution of parturitions across month and to evaluate factors affecting IEP. The data included 7,588 parturitions of Murrah, Mediterranean and Carabobo buffalo from 10 herds in Southern and South-eastern Brazil. The analysis of distribution of parturitions evaluated the effects of month, year and their interaction on birth date of calves by using a Chi-Square test in SAS PROC FREQ (SAS Institute, Cary, NC, USA). Parturition intervals (n = 2,630) were evaluated using analysis of variance in SAS PROC GLM. The model for IEP included the fixed effects of season (December to May = 1, June to November = 2), year, season x year, sex of the preceding parturition, age of weaning of the previous calf, and herd. All sources of variation were significant (P<0.0001) except sex of the preceding parturition (P <0.85). The mean IEP was 446.7 +/- 10.4 days, for seasons 1 and 2 IEP were 419.8 +/- 11.3 and 473.6 +/- 40.7 days, respectively, a difference of 54 days. As weaning age increased there was a lengthening of IEP. Buffalo in Brazil showed seasonal parturition with calving concentrated from January to April, although the frequency by month differed across years (P<0.0001). These months also had the lowest calving interval.

The influence of an abdominal support for a dental stool in the distributions and electrical activity of the longissimus and the superior trapezius muscle in dentists

This study evaluated the influence an abdominal support attached to a traditional stool, of those used by dentists, has on the body's distribution of the electrical activity of the superior trapezius and the longissimus thoracic muscles of dental students during the execution of a clinical procedure. The results showed no significant difference in the body's distribution in the seat and backrest, but did reveal there was a weight discharge of 3.1 +/- 1.9% of dentist's body weight in the abdominal support. The 9 o'clock position proved to be the best position to perform clinical procedures. It was also observed that the position was closer to the body's axis.

Local duality and charge symmetry violation in quark distributions

We use local quark-hadron duality to calculate the nucleon structure function as seen by neutrino and muon beams. Our result indicates a possible signal of charge symmetry violation at the parton level in the very large x region.

Measurement of Dijet Angular Distributions at s=1.96 TeV and Searches for Quark Compositeness and Extra Spatial Dimensions

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Measurement of Dijet Angular Distributions and Search for Quark Compositeness in pp Collisions at root s=7 TeV

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Measurement of the rapidity and transverse momentum distributions of Z bosons in pp collisions at root(s)=7 TeV

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Power-law distributions for the citation index of scientific publications and scientists

The number of citations of a scientific publication or of an individual scientist has become an important factor of quality assessment in science. We report a study of the statistical distribution of the citation index of both scientific publications and scientists. We give numerical evidence that Tsallis (power law) statistics explains the entire distribution over eight orders of magnitude (10-4 to 10(4)). Also, we draw Zipf plots in order to analyze the statistical distribution of the citation index of Brazilian and international physicists and chemists. The relatively small group of Brazilian scientists seems more adequate to explain the dynamics of the citation index. In this case, we find that the distribution of the citation index can also be explained by a gradually truncated power law with similar parameters. We finally discuss possible mechanisms behind the citation index of scientists and scientific publications.

Size distributions of fine silicate and other particles in Masaya's volcanic plume

Direct-sampling and remote-sensing measurements were made at the crater rim of Masaya volcano (Nicaragua) to sample the aerosol plume emanating from the active vent. We report the first measurements of the size distribution of fine silicate particles (d <10 mu m) in Masaya's plume, by automated scanning electron microscopy (QEMSCAN) analysis of a particle filter. The particle size distribution was approximately lognormal with modal d similar to 1.15 mu m. The majority of these particles were found to be spherical. These particles are interpreted to be droplets of quenched magma produced by a spattering process. Compositional analyses confirm earlier reports that the fine silicate particles show a range of compositions between that of the degassing magma and nearly pure silica and that the extent of compositional variability decreases with increasing particle size. These results indicate that fine silicate particles are altered owing to reactions with acidic droplets in the plume. The emission flux of fine silicate particles was estimated as similar to 10(11) s(-1), equivalent to similar to 55 kg d(-1). Sun photometry, aerosol spectrometry, and thermal precipitation were used to determine the overall particle size distribution of the plume (0.01 < d(mu m) < 10). Sun photometry and aerosol spectrometry measurements indicate the presence of a large number of particles (assumed to be aqueous) with d similar to 1 mu m. Aerosol spectrometry measurements further show an increase in particle size as the nighttime approached. The emission flux of particles from Masaya was estimated as similar to 10(17) s(-1), equivalent to similar to 5.5 Mg d(-1) where d < 4 mu m.

Analytical and Monte Carlo approaches to evaluate probability distributions of interruption duration

Regulatory authorities in many countries, in order to maintain an acceptable balance between appropriate customer service qualities and costs, are introducing a performance-based regulation. These regulations impose penalties-and, in some cases, rewards-that introduce a component of financial risk to an electric power utility due to the uncertainty associated with preserving a specific level of system reliability. In Brazil, for instance, one of the reliability indices receiving special attention by the utilities is the maximum continuous interruption duration (MCID) per customer.This parameter is responsible for the majority of penalties in many electric distribution utilities. This paper describes analytical and Monte Carlo simulation approaches to evaluate probability distributions of interruption duration indices. More emphasis will be given to the development of an analytical method to assess the probability distribution associated with the parameter MCID and the correspond ng penalties. Case studies on a simple distribution network and on a real Brazilian distribution system are presented and discussed.

Chebyshev-Laurent polynomials and weighted approximation

Let (a, b) subset of (0, infinity) and for any positive integer n, let S-n be the Chebyshev space in [a, b] defined by S-n:= span{x(-n/2+k),k= 0,...,n}. The unique (up to a constant factor) function tau(n) is an element of S-n, which satisfies the orthogonality relation S(a)(b)tau(n)(x)q(x) (x(b - x)(x - a))(-1/2) dx = 0 for any q is an element of Sn-1, is said to be the orthogonal Chebyshev S-n-polynomials. This paper is an attempt to exibit some interesting properties of the orthogonal Chebyshev S-n-polynomials and to demonstrate their importance to the problem of approximation by S-n-polynomials. A simple proof of a Jackson-type theorem is given and the Lagrange interpolation problem by functions from S-n is discussed. It is shown also that tau(n) obeys an extremal property in L-q, 1 less than or equal to q less than or equal to infinity. Natural analogues of some inequalities for algebraic polynomials, which we expect to hold for the S-n-pelynomials, are conjectured.