Structure and properties of ilmenite from first principles

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Reliability of manual segmentation of cornea, contact lens and tear film using a high-resolution OCT

In this study, we aimed to evaluate the intra/inter-session and intra/inter-observer variability of manual segmentation of thickness of the pre-lens tear film, contact lens (CL), post-lens tear film, epithelium, bowman’s layer, stroma and the whole cornea and CLs with a flat and a steep fit, using a commercial high-resolution spectral domain optical coherence tomographer (OCT). Two different observers obtained three repeated measures in two separate sessions. A high correlation was found between the values obtained by the two different observers, except for the thinner layers, epithelium, and Bowman’s layer. Inter-observer analysis showed a high consistency in the measurements obtained by both observers (r 2 ≥ 0.80; p < 0.001) for the thicker layers: CL, stroma, and total cornea. Intra-observer analysis of measurements obtained by each observer within the same session displayed no statistically significant differences between the three repeated measures for both observers (p > 0.05). The present results suggest that manual segmentation of anterior segment OCT images in CL wearers provides acceptable levels of repeatability between observers and between different sessions for the thinner layers, while presenting a high level of repeatability for the thicker layers.This work was supported by FEDER through the COMPETE Program and by the Portuguese Foundation for Science and Technology (FCT) in the framework of the Strategic Project PEST-C/FIS/UI607/2011. Supported in part by research grants to A. Cervino from the Universitat de Valencia (UV-AE-20070225), the "Jose Castillejo" Research Grant from the Spanish Ministry of Science and Technology (JC2008-00078) and the Spanish Network for Research in Optometry (SAF2008-01114-E)

Stability and Electronic Properties of TiO2 Nanostructures With and Without B and N Doping

We address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by combining nanostructural changes with doping. With this aim we compare TiO2's electronic properties for small 0D clusters, 1D nanorods and nanotubes, 2D layers, and 3D surface and bulk phases using different approximations within density functional theory and GW calculations. In particular, we propose very small (R < 0.5 nm) but surprisingly stable nanotubes with promising properties. The nanotubes are initially formed from TiO2 layers with the PtO2 structure, with the smallest (2,2) nanotube relaxing to a rutile nanorod structure. We find that quantum confinement effects - as expected - generally lead to a widening of the energy gap. However, substitutional doping with boron or nitrogen is found to give rise to (meta-)stable structures and the introduction of dopant and mid-gap states which effectively reduce the band gap. Boron is seen to always give rise to n-type doping while depending on the local bonding geometry, nitrogen may give rise to n-type or p-type doping. For under coordinated TiO2 surface structures found in clusters, nanorods, nanotubes, layers and surfaces nitrogen gives rise to acceptor states while for larger clusters and bulk structures donor states are introduced

Aid, growth and peace: A comparative analysis.

yesThe paper examines patterns of post-conflict aid in a sample of 14 countries, with in-depth, qualitative analysis of seven cases (Bosnia, Cambodia, El Salvador, Nicaragua, Guatemala, Mozambique and Rwanda). The study takes previous work by Paul Collier and associates in this area as a starting point, but disaggregates the data by type of aid, time intervals, and historical period. The findings significantly qualify the Collier conclusion to the effect that donors respond to a CNN-effect in a dysfunctional manner by rushing in aid soon after a peace agreement is concluded and scaling back too soon. Rather, disaggregated analysis shows that post-war aid follows several patterns and can best be understood as strategic behavior designed to promote a range of economic and political objectives. This paper also questions the related policy recommendation of the Collier research on post-conflict aid, namely that post-conflict aid should be phased in so as to maximize economic growth on the grounds that this is important to sustain peace during the first post-conflict decade. Instead, this paper finds, aid strategies that demonstrate early and firm donor commitment to the new order are more likely to stabilize peace in the short run, and aid strategies that address the underlying sources of conflict are important to sustain peace in the longer run

Breast cancer prognosis predicted by nuclear receptor-coregulator networks

Although molecular signatures based on transcript expression in breast cancer samples have provided new insights into breast cancer classification and prognosis, there are acknowledged limitations in current signatures. To provide rational, pathway-based signatures of disrupted physiology in cancer tissues that may be relevant to prognosis, this study has directly quantitated changed gene expression, between normal breast and cancer tissue, as a basis for signature development. The nuclear receptor (NR) family of transcription factors, and their coregulators, are fundamental regulators of every aspect of metazoan life, and were rigorously quantified in normal breast tissues and ERα positive and ERα negative breast cancers. Coregulator expression was highly correlated with that of selected NR in normal breast, particularly from postmenopausal women. These associations were markedly decreased in breast cancer, and the expression of the majority of coregulators was down-regulated in cancer tissues compared with normal. While in cancer the loss of NR-coregulator associations observed in normal breast was common, a small number of NR (Rev-ERBβ, GR, NOR1, LRH-1 and PGR) acquired new associations with coregulators in cancer tissues. Elevated expression of these NR in cancers was associated with poorer outcome in large clinical cohorts, as well as suggesting the activation of ERα -related, but ERα-independent, pathways in ERα negative cancers. In addition, the combined expression of small numbers of NR and coregulators in breast cancer was identified as a signature predicting outcome in ERα negative breast cancer patients, not linked to proliferation and with predictive power superior to existing signatures containing many more genes. These findings highlight the power of predictive signatures derived from the quantitative determination of altered gene expression between normal breast and breast cancers. Taken together, the findings of this study identify networks of NR-coregulator associations active in normal breast but disrupted in breast cancer, and moreover provide evidence that signatures based on NR networks disrupted in cancer can provide important prognostic information in breast cancer patients

Prospective three-year follow up of a cohort study of 240 patients with chronic facial pain

Background: Patients often present with facial pain ascribed to sinusitis, despite normal nasal endoscopy and sinus computed tomography. Facial pain is increasingly recognised to be of neurological origin. Method: A cohort of 240 patients with chronic facial pain was followed up for 36 months at an otolaryngological practice in Malta. The types of facial pain were classified according to International Headache Classification criteria. The body mass index, occupation and educational level of patients were compared with the general population. Results: Tension-type mid-facial pain and facial migraine without aura were the most common types of chronic facial pain. The sites of pain, symptoms, treatment and outcomes for these principal pain types are discussed. Patients with mid-facial pain were treated with low-dose amitriptyline for eight weeks. After three years, nearly half of the patients were symptom free, and in a third the pain changed from being chronic to being episodic. The treatment of patients with facial migraine was more varied but the length of time until recurrence of pain was similar. Conclusion: The most effective long-term treatments for tension-type mid-facial pain and facial migraine were low-dose amitriptyline and low-dose amitriptyline and triptans, respectively.peer-reviewe

Hybrid functional study of proper and improper multiferroics

We present a detailed study of the structural, electronic, magnetic and ferroelectric properties of prototypical \textit{proper} and \textit{improper} multiferroic (MF) systems such as BiFeO$_{3}$ and orthorhombic HoMnO$_{3}$, respectively, within density functional theory (DFT) and using the Heyd-Scuseria-Ernzerhof hybrid functional (HSE). By comparing our results with available experimental data as well as with state-of-the-art GW calculations, we show that the HSE formalism is able to account well for the relevant properties of these compounds and it emerges as an accurate tool for predictive first-principles investigations on multiferroic systems. We show that effects beyond local and semilocal DFT approaches (as provided by HSE) are necessary for a realistic description of MFs. For the electric polarization, a decrease is found for MFs with magnetically-induced ferroelectricity, such as HoMnO$_3$, where the calculated polarization changes from $\sim$ 6 $\mu C/cm^2$ using Perdew-Burke-Ernzerhof (PBE) to $\sim$ 2 $\mu C/cm^2$ using HSE. However, for \textit{proper} MFs, such as BiFeO$_{3}$, the polarization slightly increases upon introduction of exact exchange. Our findings therefore suggest that a general trend for the HSE correction to bare density functional cannot be extracted; rather, a specific investigation has to be carried out on each compound.Comment: Revised version. In press in PCC

Electronic structure of CaCuO2 from the B3LYP hybrid density functional

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Handling method alters the hedonic value of reward in laboratory mice

Mice are the most widely used model species for drug discovery and scientific research. Consequently, it is important to refine laboratory procedures and practices to ensure high standards of welfare and scientific data quality. Recent studies have identified that the standard practice of handling laboratory mice by their tails increases behaviours indicative of anxiety, which can be overcome by handling mice using a tunnel. However, despite clear negative effects on mice’s behaviour, tunnel handling has yet to be widely implemented. In this study, we provide the first evidence that tail handling also reduces mice’s responses to reward. Anhedonia is a core symptom of clinical depression, and is measured in rodents by assessing how they consume a sucrose solution: depressed mice consume less sucrose and the size of their licking bouts when drinking (their ‘lick cluster sizes’) also tend to be smaller. We found that tail handled mice showed more anhedonic responses in both measures compared to tunnel handled mice, indicative of a decreased responsiveness to reward and potentially a more depressive-like state. Our findings have significant implications for the welfare of laboratory mice as well as the design and interpretation of scientific studies, particularly those investigating or involving reward

First-principles calculations of the phase stability of TiO2

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