EXACT AND APPROXIMATE RELATIONS FOR THE SPIN-DEPENDENCE OF THE EXCHANGE ENERGY IN HIGH MAGNETIC FIELDS

The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is a functional of the spin-resolved charge and current densities, E(x)[n(up arrow), n(down arrow), j(up arrow), j(down arrow)]. Within the framework of density-functional theory (DFT), we show that the dependence of this functional on the four densities can be fully reconstructed from either of two extreme limits: a fully polarized system or a completely unpolarized system. Reconstruction from the limit of an unpolarized system yields a generalization of the Oliver-Perdew spin scaling relations from spin-DFT to current-DFT. Reconstruction from the limit of a fully polarized system is used to derive the high-field form of the local-spin-density approximation to current-DFT and to magnetic-field DFT.

Relativizing Minimality for A-movement: phi- and theta-relations

This paper discusses two arguments raised against Hornstein`s (1999, 2001) Movement Theory of Control (MTC): Landau`s (2003) contrast between raising and passivized subject control predicates and Culicover and Jackendoff`s (2001) contrast between control and raising within nominals. I show that rather than counter-arguments, the data they present can actually be analyzed as arguments in favor of the MTC. More specifically, I argue that the puzzling contrasts discussed by these authors can be adequately accounted for within the MTC if minimality computations regarding A-movement are relativized in terms of phi- or theta-relations.

Combining Monte Carlo simulation and density-functional theory to describe the spectral changes of Na(2) in liquid helium

Spectral changes of Na(2) in liquid helium were studied using the sequential Monte Carlo-quantum mechanics method. Configurations composed by Na(2) surrounded by explicit helium atoms sampled from the Monte Carlo simulation were submitted to time-dependent density-functional theory calculations of the electronic absorption spectrum using different functionals. Attention is given to both line shift and line broadening. The Perdew, Burke, and Ernzerhof (PBE1PBE, also known as PBE0) functional, with the PBE1PBE/6-311++G(2d,2p) basis set, gives the spectral shift, compared to gas phase, of 500 cm(-1) for the allowed X (1)Sigma(+)(g) -> B (1)Pi(u) transition, in very good agreement with the experimental value (700 cm(-1)). For comparison, cluster calculations were also performed and the first X (1)Sigma(+)(g) -> A (1)Sigma(+)(u) transition was also considered.

Insulin and leptin relations in obesity: a multimedia approach

Obesity has been recognized as a worldwide public health problem. It significantly increases the chances of developing several diseases, including Type II diabetes. The roles of insulin and leptin in obesity involve reactions that can be better understood when they are presented step by step. The aim of this work was to design software with data from some of the most recent publications on obesity, especially those concerning the roles of insulin and leptin in this metabolic disturbance. The most notable characteristic of this software is the use of animations representing the cellular response together with the presentation of recently discovered mechanisms on the participation of insulin and leptin in processes leading to obesity. The software was field tested in the Biochemistry of Nutrition web-based course. After using the software and discussing its contents in chatrooms, students were asked to answer an evaluation survey about the whole activity and the usefulness of the software within the learning process. The teaching assistants (TA) evaluated the software as a tool to help in the teaching process. The students' and TAs' satisfaction was very evident and encouraged us to move forward with the software development and to improve the use of this kind of educational tool in biochemistry classes.

Photosynthesis and water relations of well-watered orange plants as affected by winter and summer conditions

The aim of this study was to evaluate how the summer and winter conditions affect the photosynthesis and water relations of well-watered orange trees, considering the diurnal changes in leaf gas exchange, chlorophyll (Chl) fluorescence, and leaf water potential (I) of potted-plants growing in a subtropical climate. The diurnal pattern of photosynthesis in young citrus trees was not significantly affected by the environmental changes when compared the summer and winter seasons. However, citrus plants showed higher photosynthetic performance in summer, when plants fixed 2.9 times more CO(2) during the diurnal period than in the winter season. Curiously, the winter conditions were more favorable to photosynthesis of citrus plants, when considering the air temperature (< 29 A degrees C), leaf-to-air vapor pressure difference (< 2.4 kPa) and photon flux density (maximum values near light saturation) during the diurnal period. Therefore, low night temperature was the main environmental element changing the photosynthetic performance and water relations of well-watered plants during winter. Lower whole-plant hydraulic conductance, lower shoot hydration and lower stomatal conductance were noticed during winter when compared to the summer season. In winter, higher ratio between the apparent electron transport rate and leaf CO(2) assimilation was verified in afternoon, indicating reduction in electron use efficiency by photosynthesis. The high radiation loading in the summer season did not impair the citrus photochemistry, being photoprotective mechanisms active. Such mechanisms were related to increases in the heat dissipation of excessive light energy at the PSII level and to other metabolic processes consuming electrons, which impede the citrus photoinhibition under high light conditions.

Destiny and will, religion and politics: Jesus Society and Enlightenment in the posthumous Malabar Rites controversy

The first presentation of Antoine-Marin Le Mierre`s tragedy Malabar Widow, or the Empire of Customs, took place in 1770. It was based on the famous controversy over the Malabar (south west India) Rites. The object of the controversy was the Jesuit project in India, which started in the beginning of XVII century and was stopped by the Pope Benedict XIV, with the Apostolic Constitution Omnium Sollicitudinum. The papal condemnation of the rites closed a long process which shows the progressive loss of power of the Jesuit Company in the Age of Enlightenment, which will be definitive in 1773, with the suppression of the Company. In Le Mierre`s tragedy, we find the judgment of Malabar rites according to the rationalist ideas of the Enlightenment, with some typical topoi of the philosophes`s cultural perspective. At the same time, the enlightened disputation reproduces the Jesuit internal debate about India itself. Starting from a religious universal perspective of the different strategies of Christianization in India, or in the entire East, the missionary controversy had been about the religious or political interpretation of local signs. Briefly, this polemic would turn into the controversy on the rites. The criticism to the Jesuitical strategy of mission, in XVII and XVIII centuries, would start from here. The enormous number of documents on this issue became a powerful instrument in the battle against the Jesuits, in the XVIII century. On the base of the missionary disputation, the Enlightenment constructs the proposal of a new political and humanistic universal perspective. According to this, eventuality, the religion becomes just a privileged instrument to realize this operation.

Detailed analysis of the charge transfer complex N,N-dimethylaniline-SO(2) by Raman spectroscopy and density functional theory calculations

Although the amine sulfur dioxide chemistry was well characterized in the past both experimentally and theoretically, no systematic Raman spectroscopic study describes the interaction between N,N-dimethylaniline (DMA) and sulfur dioxide (SO(2)). The formation of a deep red oil by the reaction of SO(2) with DMA is an evidence of the charge transfer (CT) nature of the DMA-SO(2) interaction. The DMA -SO(2) normal Raman spectrum shows the appearance of two intense bands at 1110 and 1151 cm(-1), which are enhanced when resonance is approached. These bands are assigned to nu(s)(SO(2)) and nu(phi-N) vibrational modes, respectively, confirming the interaction between SO(2) and the amine via the nitrogen atom. The dimethyl group steric effect favors the interaction of SO(2) with the ring pi electrons, which gives rise to a pi-pi* low-energy CT electronic transition, as confirmed by time-dependent density functional theory (TDDFT) calculations. In addition, the calculated Raman DMA-SO(2) spectrum at the B3LYP/6-311++g(3df,3pd) level shows good agreement with the experimental results (vibrational wavenumbers and relative intensities), allowing a complete assignment of the vibrational modes. A better understanding of the intermolecular interactions in this model system can be extremely useful in designing new materials to absorb, detect, or even quantify SO(2). Copyright (C) 2009 John Wiley & Sons, Ltd.

FT-Raman, FTIR and density functional theory studies of a hydrogen-bonded formamide: pyridine complex

Raman and IR experiments have been carried out on formamide (FA) and pyridine (Py) mixtures at different compositions. The appearance of a new Raman band at 996 cm(-1) (nu(1) region of Py), whose intensity depends on the FA concentration, is assigned to an FA: Py adduct and this result is in excellent agreement with those of other authors who employed noisy light-based coherent Raman scattering spectroscopy (I((2)) CARS). Another band at 1587 cm(-1) (nu(8) region of Py) has been observed for the first time by using Raman and IR spectroscopies. Its intensity shows the same dependence on the FA concentration and this fact allows us to also attribute it to an FA: Py adduct. The good relationship between the Raman and IR data demonstrates the potential of the vibrational spectroscopy for this kind of study. Owing to higher absolute Raman scattering cross section, the nu(1) region of Py has been chosen for the quantitative analysis and a stoichiometry of 1 : 1 FA: Py is reported. The experimental data are very well supported by the density functional theory (OFT) calculation, which was employed for the first time to the present system. Furthermore, the actual investigation shows an excellent agreement with those reported from computational calculations for similar systems. A comparison with our previous studies confirms that: the solvent dielectric constant determines the stoichiometry of a given Lewis acid-base adduct in the infinite dilution limit. Copyright (C) 2009 John Wiley & Sons, Ltd.