Non-adiabatic effects during the dissociative adsorption of O2 at Ag(111)? A first-principles divide and conquer study

We study the gas-surface dynamics of O2 at Ag(111) with the particular objective to unravel whether electronic non-adiabatic effects are contributing to the experimentally established inertness of the surface with respect to oxygen uptake. We employ a first-principles divide and conquer approach based on an extensive density-functional theory mapping of the adiabatic potential energy surface (PES) along the six O2 molecular degrees of freedom. Neural networks are subsequently used to interpolate this grid data to a continuous representation. The low computational cost with which forces are available from this PES representation allows then for a sufficiently large number of molecular dynamics trajectories to quantitatively determine the very low initial dissociative sticking coefficient at this surface. Already these adiabatic calculations yield dissociation probabilities close to the scattered experimental data. Our analysis shows that this low reactivity is governed by large energy barriers in excess of 1.1 eV very close to the surface. Unfortunately, these adiabatic PES characteristics render the dissociative sticking a rather insensitive quantity with respect to a potential spin or charge non-adiabaticity in the O2-Ag(111) interaction. We correspondingly attribute the remaining deviations between the computed and measured dissociation probabilities primarily to unresolved experimental issues with respect to surface imperfections.Comment: 18 pages including 6 figure

The Weak Clustering of Gas-Rich Galaxies

We examine the clustering properties of HI-selected galaxies through an analysis of the HI Parkes All-Sky Survey Catalogue (HICAT) two-point correlation function. Various sub-samples are extracted from this catalogue to study the overall clustering of HI-rich galaxies and its dependence on luminosity, HI gas mass and rotational velocity. These samples cover the entire southern sky Dec < 0 deg, containing up to 4,174 galaxies over the radial velocity range 300-12,700 km/s. A scale length of r_0 = 3.45 +/- 0.25 Mpc/h and slope of gamma = 1.47 +/- 0.08 is obtained for the HI-rich galaxy real-space correlation function, making gas-rich galaxies among the most weakly clustered objects known. HI-selected galaxies also exhibit weaker clustering than optically selected galaxies of comparable luminosities. Good agreement is found between our results and those of synthetic HI-rich galaxy catalogues generated from the Millennium Run CDM simulation. Bisecting HICAT using different parameter cuts, clustering is found to depend most strongly on rotational velocity and luminosity, while the dependency on HI mass is marginal. Splitting the sample around v_rot = 108 km/s, a scale length of r_0 = 2.86 +/- 0.46 Mpc/h is found for galaxies with low rotational velocities compared to r_0 = 3.96 +/- 0.33 Mpc/h for the high rotational velocity sample.Comment: Accepted for publication in the Astrophysical Journa

The Trypanosoma cruzi enzyme TcGPXI is a glycosomal peroxidase and can be linked to trypanothione reduction by glutathione or tryparedoxin.

Trypanosoma cruzi glutathione-dependent peroxidase I (TcGPXI) can reduce fatty acid, phospholipid, and short chain organic hydroperoxides utilizing a novel redox cycle in which enzyme activity is linked to the reduction of trypanothione, a parasite-specific thiol, by glutathione. Here we show that TcGPXI activity can also be linked to trypanothione reduction by an alternative pathway involving the thioredoxin-like protein tryparedoxin. The presence of this new pathway was first detected using dialyzed soluble fractions of parasite extract. Tryparedoxin was identified as the intermediate molecule following purification, sequence analysis, antibody studies, and reconstitution of the redox cycle in vitro. The system can be readily saturated by trypanothione, the rate-limiting step being the interaction of trypanothione with the tryparedoxin. Both tryparedoxin and TcGPXI operate by a ping-pong mechanism. Overexpression of TcGPXI in transfected parasites confers increased resistance to exogenous hydroperoxides. TcGPXI contains a carboxyl-terminal tripeptide (ARI) that could act as a targeting signal for the glycosome, a kinetoplastid-specific organelle. Using immunofluorescence, tagged fluorescent proteins, and biochemical fractionation, we have demonstrated that TcGPXI is localized to both the glycosome and the cytosol. The ability of TcGPXI to use alternative electron donors may reflect their availability at the corresponding subcellular sites

A Computational Comparison of Optimization Methods for the Golomb Ruler Problem

The Golomb ruler problem is defined as follows: Given a positive integer n, locate n marks on a ruler such that the distance between any two distinct pair of marks are different from each other and the total length of the ruler is minimized. The Golomb ruler problem has applications in information theory, astronomy and communications, and it can be seen as a challenge for combinatorial optimization algorithms. Although constructing high quality rulers is well-studied, proving optimality is a far more challenging task. In this paper, we provide a computational comparison of different optimization paradigms, each using a different model (linear integer, constraint programming and quadratic integer) to certify that a given Golomb ruler is optimal. We propose several enhancements to improve the computational performance of each method by exploring bound tightening, valid inequalities, cutting planes and branching strategies. We conclude that a certain quadratic integer programming model solved through a Benders decomposition and strengthened by two types of valid inequalities performs the best in terms of solution time for small-sized Golomb ruler problem instances. On the other hand, a constraint programming model improved by range reduction and a particular branching strategy could have more potential to solve larger size instances due to its promising parallelization features

The evolution of star clusters: The resolved-star approach

We present the first results of a new technique to detect, locate, and characterize young dissolving star clusters. Using HST/ACS archival images of the nearby galaxy IC2574, we performed stellar PSF photometry and selected the most massive stars as our first test sample. We used a group-finding algorithm on the selected massive stars to find cluster candidates. We then plot the color-magnitude diagrams for each group, and use stellar evolutionary models to estimate their age. So far, we found 79 groups with ages of up to about 100 Myr, displaying various sizes and densities.Comment: 7 pages including 11 figures. Talk given at the meeting on "Young massive star clusters - Initial conditions and environments", E. Perez, R. de Grijs, R. M. Gonzalez Delgado, eds., Granada (Spain), September 2007, Springer: Dordrech

Effective health care for older people resident in care homes: the optimal study protocol for realist review

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.Background: Care homes in the UK rely on general practice for access to specialist medical and nursing care as well as referral to therapists and secondary care. Service delivery to care homes is highly variable in both quantity and quality. This variability is also evident in the commissioning and organisation of care home-specific services that range from the payment of incentives to general practitioners (GPs) to visit care homes, to the creation of care home specialist teams and outreach services run by geriatricians. No primary studies or systematic reviews have robustly evaluated the impact of these different approaches on organisation and resident-level outcomes. Our aim is to identify factors which may explain the perceived or demonstrated effectiveness of programmes to improve health-related outcomes in older people living in care homes. Methods/Design: A realist review approach will be used to develop a theoretical understanding of what works when, why and in what circumstances. Elements of service models of interest include those that focus on assessment and management of residents’ health, those that use strategies to encourage closer working between visiting health care providers and care home staff, and those that address system-wide issues about access to assessment and treatment. These will include studies on continence, dignity, and speech and language assessment as well as interventions to promote person centred dementia care, improve strength and mobility, and nutrition. The impact of these interventions and their different mechanisms will be considered in relation to five key outcomes: residents’ medication use, use of out of hours’ services, hospital admissions (including use of Accident and Emergency) and length of hospital stay, costs and user satisfaction. An iterative three-stage approach will be undertaken that is stakeholder-driven and optimises the knowledge and networks of the research team. Discussion: This realist review will explore why and for whom different approaches to providing health care to residents in care homes improves access to health care in the five areas of interest. It will inform commissioning decisions and be the basis for further research. This systematic review protocol is registered on the PROSPERO database reference number: CRD42014009112NIHR Health Services & Delivery Research Programme. Project number 11/1021/0

Strong-coupling scenario of a metamagnetic transition

We investigate the periodic Anderson model in the presence of an external magnetic field, using dynamical mean-field theory in combination with the modified perturbation theory. A metamagnetic transition is observed which exhibits a massive change in the electronic properties. These are discussed in terms of the quasiparticle weight and densities of states. The results are compared with the experimental results of the metamagnetic transition in CeRu_2Si_2.Comment: 5 pages, 3 figures, to appear in PR