Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling

X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due to the multi-configurational and spin-mixed nature of the many-electron wave function. Here, the Restricted Active Space Self-Consistent Field method including spin-orbit coupling is used to cope with this challenge and to calculate valence and core photoelectron spectra. The intensities are estimated within the frameworks of the Dyson orbital formalism and the sudden approximation. Thereby, we utilize an efficient computational algorithm that is based on a biorthonormal basis transformation. The approach is applied to the valence photoionization of the gas phase water molecule and to the core ionization spectrum of the $\text{[Fe(H}_2\text{O)}_6\text{]}^{2+}$ complex. The results show good agreement with the experimental data obtained in this work, whereas the sudden approximation demonstrates distinct deviations from experiments

Observations of the Hubble Deep Field South with the Infrared Space Observatory - II. Associations and star formation rates

We present results from a deep mid-IR survey of the Hubble Deep Field South (HDF-S) region performed at 7 and 15um with the CAM instrument on board ISO. We found reliable optical/near-IR associations for 32 of the 35 sources detected in this field by Oliver et al. (2002, Paper I): eight of them were identified as stars, one is definitely an AGN, a second seems likely to be an AGN, too, while the remaining 22 appear to be normal spiral or starburst galaxies. Using model spectral energy distributions (SEDs) of similar galaxies, we compare methods for estimating the star formation rates (SFRs) in these objects, finding that an estimator based on integrated (3-1000um) IR luminosity reproduces the model SFRs best. Applying this estimator to model fits to the SEDs of our 22 spiral and starburst galaxies, we find that they are forming stars at rates of ~1-100 M_sol/yr, with a median value of ~40M_sol/yr, assuming an Einstein - de Sitter universe with a Hubble constant of 50 km/s/Mpc, and star formation taking place according to a Salpeter (1955) IMF across the mass range 0.1-100M_sol. We split the redshift range 0.0<z<0.6 into two equal-volume bins to compute raw estimates of the star formation rate density contributed by these sources, assuming the same cosmology and IMF as above and computing errors based on estimated uncertainties in the SFRs of individual galaxies. We compare these results with other estimates of the SFR density made with the same assumptions, showing them to be consistent with the results of Flores et al. (1999) from their ISO survey of the CFRS 1415+52 field. However, the relatively small volume of our survey means that our SFR density estimates suffer from a large sampling variance, implying that our results, by themselves, do not place tight constraints on the global mean SFR density.Comment: Accepted for MNRAS. 23 pages, 10 figures (Figs. 4&6 included here as low resolution JPEGS), latex, uses mn,epsfig. Further information and full resolution versions of Figs 4&6 available at http://astro.ic.ac.uk/hdfs (v2: full author list added

CHEMICAL CHARACTERIZATION AND ANTIMICROBIAL ACTIVITY OF HYDROETHANOLIC CRUDE EXTRACT OF EUGENIA FLORIDA DC (MYRTACEAE) LEAVES

Objective: The present study aimed to characterize and quantify the total phenolics, flavonoids and tannins in a hydroethanolic crude extract (70% (v/v) (EB)) of the leaves of E. florida DC, as well as to evaluate the antimicrobial activity of the extract against different species of micro-organisms.Methods: EB was characterized using a mass spectrometer equipped with a direct insertion device for in-stream injection (FIA). Quantitative analyses of major compounds were carried out by spectrophotometry. In addition, we evaluated the sensitivity profiles of different strains of yeast and bacteria against different concentrations of EB.Results: The classes found were in agreement with those described in the literature: flavonoids, tannins, phenolic acids and saponins. EB showed levels of phenolic compounds, flavonoids and tannins equal to 25.82 mg gallic acid equivalents per gram of extract (EAG/g), 8.42 mg quercetin equivalents per gram of extract (EQ/g) and 7.30 mg tannic acid equivalents per gram of extract (AT/g), respectively. In the analysis of antimicrobial activity, EB was more active against yeasts but was not effective against the bacteria used in the test.Conclusion: We can conclude that E. florida DC has antimicrobial potential, due to the presence of bioactive secondary metabolites.Keywords: Phenolics, Micro-organisms, Mass spectrometer, Yeasts, Bacteria, PotentialÂ

Increasing biomass in Amazonian forest plots

A previous study by Phillips et al. of changes in the biomass of permanent sample plots in Amazonian forests was used to infer the presence of a regional carbon sink. However, these results generated a vigorous debate about sampling and methodological issues. Therefore we present a new analysis of biomass change in old-growth Amazonian forest plots using updated inventory data. We find that across 59 sites, the above-ground dry biomass in trees that are more than 10 cm in diameter (AGB) has increased since plot establishment by 1.22 ± 0.43 Mg per hectare per year (ha-1 yr-1), where 1 ha = 104 m2), or 0.98 ± 0.38 Mg ha-1 yr-1 if individual plot values are weighted by the number of hectare years of monitoring. This significant increase is neither confounded by spatial or temporal variation in wood specific gravity, nor dependent on the allometric equation used to estimate AGB. The conclusion is also robust to uncertainty about diameter measurements for problematic trees: for 34 plots in western Amazon forests a significant increase in AGB is found even with a conservative assumption of zero growth for all trees where diameter measurements were made using optical methods and/or growth rates needed to be estimated following fieldwork. Overall, our results suggest a slightly greater rate of net stand-level change than was reported by Phillips et al. Considering the spatial and temporal scale of sampling and associated studies showing increases in forest growth and stem turnover, the results presented here suggest that the total biomass of these plots has on average increased and that there has been a regional-scale carbon sink in old-growth Amazonian forests during the previous two decades

Yeast Double Transporter Gene Deletion Library for Identification of Xenobiotic Carriers in Low or High Throughput.

The routes of uptake and efflux should be considered when developing new drugs so that they can effectively address their intracellular targets. As a general rule, drugs appear to enter cells via protein carriers that normally carry nutrients or metabolites. A previously developed pipeline that searched for drug transporters using Saccharomyces cerevisiae mutants carrying single-gene deletions identified import routes for most compounds tested. However, due to the redundancy of transporter functions, we propose that this methodology can be improved by utilizing double mutant strains in both low- and high-throughput screens. We constructed a library of over 14,000 strains harboring double deletions of genes encoding 122 nonessential plasma membrane transporters and performed low- and high-throughput screens identifying possible drug import routes for 23 compounds. In addition, the high-throughput assay enabled the identification of putative efflux routes for 21 compounds. Focusing on azole antifungals, we were able to identify the involvement of the myo-inositol transporter, Itr1p, in the uptake of these molecules and to confirm the role of Pdr5p in their export. IMPORTANCE Our library of double transporter deletion strains is a powerful tool for rapid identification of potential drug import and export routes, which can aid in determining the chemical groups necessary for transport via specific carriers. This information may be translated into a better design of drugs for optimal absorption by target tissues and the development of drugs whose utility is less likely to be compromised by the selection of resistant mutants.Bill & Melinda Gates Foundation FAPES

Mast cell repopulation of the peritoneal cavity: contribution of mast cell progenitors versus bone marrow derived committed mast cell precursors

<p>Abstract</p> <p>Background</p> <p>Mast cells have recently gained new importance as immunoregulatory cells that are involved in numerous pathological processes. One result of these processes is an increase in mast cell numbers at peripheral sites. This study was undertaken to determine the mast cell response in the peritoneal cavity and bone marrow during repopulation of the peritoneal cavity in rats.</p> <p>Results</p> <p>Two mast cell specific antibodies, mAb AA4 and mAb BGD6, were used to distinguish the committed mast cell precursor from more mature mast cells. The peritoneal cavity was depleted of mast cells using distilled water. Twelve hours after distilled water injection, very immature mast cells could be isolated from the blood and by 48 hours were present in the peritoneal cavity. At this same time the percentage of mast cells in mitosis increased fourfold. Mast cell depletion of the peritoneal cavity also reduced the total number of mast cells in the bone marrow, but increased the number of mast cell committed precursors.</p> <p>Conclusions</p> <p>In response to mast cell depletion of the peritoneal cavity, a mast cell progenitor is released into the circulation and participates in repopulation of the peritoneal cavity, while the committed mast cell precursor is retained in the bone marrow.</p

The evolution of the dust and gas content in galaxies

We use deep Herschel observations taken with both PACS and SPIRE imaging cameras to estimate the dust mass of a sample of galaxies extracted from the GOODS-S, GOODS-N and the COSMOS fields. We divide the redshift–stellar mass (M star )–star formation rate (SFR) parameter space into small bins and investigate average properties over this grid. In the first part of the work we investigate the scaling relations between dust mass, stellar mass and SFR out to z = 2.5. No clear evolution of the dust mass with redshift is observed at a given SFR and stellar mass. We find a tight correlation between the SFR and the dust mass, which, under reasonable assumptions, is likely a consequence of the Schmidt-Kennicutt (S-K) relation. The previously observed correlation between the stellar content and the dust content flattens or sometimes disappears when considering galaxies with the same SFR. Our finding suggests that most of the correlation between dust mass and stellar mass obtained by previous studies is likely a consequence of the correlation between the dust mass and the SFR combined with the main sequence, i.e., the tight relation observed between the stellar mass and the SFR and followed by the majority of star-forming galaxies. We then investigate the gas content as inferred from dust mass measurements. We convert the dust mass into gas mass by assuming that the dust-to-gas ratio scales linearly with the gas metallicity (as supported by many observations). For normal star-forming galaxies (on the main sequence) the inferred relation between the SFR and the gas mass (integrated S-K relation) broadly agrees with the results of previous studies based on CO measurements, despite the completely different approaches. We observe that all galaxies in the sample follow, within uncertainties, the same S-K relation. However, when investigated in redshift intervals, the S-K relation shows a moderate, but significant redshift evolution. The bulk of the galaxy population at z ∼ 2 converts gas into stars with an efficiency (star formation efficiency, SFE = SFR/M gas , equal to the inverse of the depletion time) about 5 times higher than at z ∼ 0. However, it is not clear what fraction of such variation of the SFE is due to an intrinsic redshift evolution and what fraction is simply a consequence of high-z galaxies having, on average, higher SFR, combined with thesuper-linear slope of the S-K relation (whileother studies finda linear slope). We confirm that the gas fraction (f gas = M gas /(M gas + M star )) decreases with stellar mass and increases with the SFR. We observe no evolution with redshift once M star and SFR are fixed. We explain these trends by introducing a universal relation between gas fraction, stellar mass and SFR that does not evolve with redshift, at least out to z ∼ 2.5. Galaxies move across this relation as their gas content evolves across the cosmic epochs. We use the 3D fundamental f gas –M star –SFR relation, along with the evolution of the main sequence with redshift, to estimate the evolution of the gas fraction in the average population of galaxies as a function of redshift and as a function of stellar mass: we find that M star > ∼ 10 11 M ? galaxies show the strongest evolution at z > ∼ 1.3 and a flatter trend at lower redshift, while f gas decreases more regularly over the entire redshift range probed in M star < ∼ 10 11 Mo galaxies, in agreement with a downsizing scenario

Searching for star-planet magnetic interaction in CoRoT observations

Close-in massive planets interact with their host stars through tidal and magnetic mechanisms. In this paper, we review circumstantial evidence for star-planet interaction as revealed by the photospheric magnetic activity in some of the CoRoT planet-hosting stars, notably CoRoT-2, CoRoT-4, and CoRoT-6. The phenomena are discussed in the general framework of activity-induced features in stars accompanied by hot Jupiters. The theoretical mechanisms proposed to explain the activity enhancements possibly related with hot Jupiter are also briefly reviewed with an emphasis on the possible effects at photospheric level. The unique advantages of CoRoT and Kepler observations to test these models are pointed out.Comment: Invited review paper accepted by Astrophysics and Space Science, 13 pages, 5 figure