Miracle-dz/UniFAR-FTUs huggingface dataset:
Modellierung der Formations- entropie der Leerstelle in Silizium

A large amount of the performance of a solar cell device is governed by point defects and impurities within the material. The computation of defect formation energies therefore allows the calculation of numerous macroscopic quantities such as diffusion coefficients, charge carrier or defect concentrations. In the last decades, first-principle calculations have emerged as a powerful tool to compute formation enthalpies of point defects. However, it has been so far difficult to include temperature dependence within such calculations. An approach to solve this issue is the inclusion of temperature through the calculations of formation entropies. Until now large discrepancies for the value of the formation entropy can be found in the literature for systems as simple as the silicon vacancy. The interest of this work therefore lies in establishing and testing a methodology to compute formation entropies to reach the next level in accuracy for point defect calculations. In this context, first principle density functional theory methods are used to study the energetics of various structural configurations of the silicon vacancy in charge states ranging from -2 to +2. The harmonic phonon frequencies and the vibrational formation entropy are calculated using the frozen phonon method. Moreover, the literature on different computational models used to calculate the formation entropy is reviewed. For the silicon vacancy, three stable charge states (neutral, +2 and -2) are found that exhibit different symmetry configurations in their ground state structure. Moreover, the neutral silicon vacancy undergoes a Jahn-Teller distortion from a Td to a D2d symmetry configuration. For the neutral vacancy a formation entropy of -2 kB is obtained for Td and -3 kB for D2d at high temperatures. Extensive comparisons with several theoretical and experimental studies show that the conducted calculations are heavily impacted by finite size effects. Additionally, it is concluded that a high precision is required for real space projectors and sampling of the k-point and qpoint grid. Furthermore, it is found that different symmetry configurations trigger different formation entropies and that frequency regions contribute differently to the total formation entropy.
Do mitochondria produce oxygen radicals in vivo?

1 Heart mitochondria from rats at 3 months and 23 months of age were investigated for their capacity to generate oxygen radicals and hydrogen peroxide. 2 Highest values for O2+-formation were obtained with submitochondrial particles freed from superoxide dismutase after the addition of succinate and antimycin A to start the reaction. Under these conditions superoxide-radical formation with mitochondria from old rats (2.54 nmol × min−1× mg−1) exceeded formation rates in the young controls (1.9 nmol × min−1× mg−1) by 25%. 3 A constant fraction of 20% of the radicals produced escaped quenching by intramitochondrial superoxide dismutase. This fraction was independent of the rate of radical formation; its magnitude was deduced from generation rates of hydrogen peroxide in the presence and absence of exogenous superoxide dismutase. 4 Free oxygen radicals could be obtained with intact rat-heart mitochondria as well following the addition of ATP, a system which is closer to physiological states. Formation rates of oxygen radicals observed under these conditions were similar to those seen in the particulate fractions which escaped quenching by mitochondrial superoxide dismutase. 5 Peroxidative degradation of membrane lipids was found to parallel steady-state concentrations of free oxygen radicals. 6 The results are discusssed in terms of a radical-generating mechanism which functions in vivo at the level of the mitochondrial electron-transferring system.
Collateral Damage? Micro-Simulation of Transaction Cost Shocks on the Value of Central Bank Collateral

Transaction cost shocks in financial markets are known to affect asset prices. This paper analyses how changes in transaction costs may affect the value of assets that banks use to collateralise borrowings in monetary policy operations. Based on a simple asset pricing model and employing a dataset of hypothetical Eurosystem collateral positions, we simulate and quantify the resulting change in collateral value pledged by counterparties to the Eurosystem, resulting from a transaction cost shock. A 10 basis point increase in transaction costs entails a direct -0.30% decrease of collateral value and a -0.07% decrease when adjusted for the expected reduction in the number of trades of each asset. We conclude that banks will on average suffer small collateral losses while selected institutions could face a considerably larger collateral decrease.
Perfluorooctane sulfonate toxicity, isomer‐specific accumulation, and maternal transfer in zebrafish (Danio rerio) and rainbow trout (Oncorhynchus mykiss)

Perfluorooctane sulfonate (PFOS; C8F17SO 3− ) bioaccumulation and toxicity have been demonstrated in both aquatic and terrestrial organisms. The majority of investigations have examined total PFOS concentrations in wildlife and in toxicity testing, but isomer‐specific monitoring studies are less common, and no laboratory‐based study of PFOS isomer accumulation in fish has been reported. The present study examined accumulation and maternal transfer of PFOS isomers in zebrafish and tissue‐specific accumulation of PFOS isomers in trout parr. A median lethal dose (LC50) of 22.2 and 2.5 mg/L was calculated for adult zebrafish and trout parr, respectively. A two‐week PFOS exposure resulted in tissue‐specific PFOS accumulation in trout, with maximum concentrations identified in the liver tissue (>50 µg/g). Prior exposure to PFOS as alevin did not affect the accumulation of PFOS in tissues later in life. In both species, accumulation of branched PFOS isomers generally occurred to a lesser extent than linear PFOS, which may explain the relative deficiency of branched PFOS isomers in some aquatic species in the field. Analysis of exposed trout tissues indicated that isomer discrimination may occur at the level of elimination or uptake and elimination processes in the kidney or gill, respectively. When zebrafish underwent a reproductive cycle in the presence of PFOS, approximately 10% (wt) of the adult PFOS body burden was transferred to the developing embryos, resulting in a higher total PFOS concentration in eggs (116 ± 13.3 µg/g) than in the parent fish (72.1 ± 7.6 µg/g). The isomer profile in eggs was not significantly different from that of adults, suggesting that the maternal transfer of branched and linear PFOS isomers in fish is largely nonisomer specific. Environ. Toxicol. Chem. 2010;29:1957–1966. © 2010 SETAC
Surface properties of RGD-peptide grafted polyurethane block copolymers: variable take-off angle and cold-stage ESCA studies.

Variable take-off angle and cold-stage ESCA measurements were utilized to analyze the surface composition of five polyurethane block copolymers. The polymers studied included a PTMO-polyurethane control, a carboxylated version of the control polyurethane, and three different peptide grafted (GRGESY, GRGDSY, and GRGDVY) polyurethanes. On dry samples the nitrogen signal detected using ESCA decreased with increasing take-off angle (i.e. as the specimen was probed closer to the surface) for all five polymers. This was believed to be due to the depletion of nitrogen-containing urethane hard segments at the surface. For all five polymers, the surface nitrogen concentration, associated with the hard segment, increased upon hydration. A greater increase of nitrogen concentration was observed for the peptide grafted polymers which suggests that grafting of the hydrophilic peptides to the polyurethane augments the hard segment enrichment at the surface upon hydration. Upon dehydration, the nitrogen concentration decreased for all five polymers suggesting migration of the more hydrophobic PTMO soft segment to the surface. In vitro endothelial cell adhesion showed an increase of cell attachment on prehydrated RGD-containing peptide grafted polyurethanes, but not on the other polymers. This result suggests an enhancement of peptide density at the aqueous interface, in good agreement with the ESCA studies.
Current Clinical Aspects of Dialysis‐Related Amyloidosis in Chronic Dialysis Patients

Abstract: The current understanding of dialysis‐related amyloidosis has evolved over the past two decades. In the early 1980s, several researchers found amyloid deposits in the synovia of carpal tunnel syndrome (CTS), which have been recognized as a complication of chronic hemodialysis. The enigma was resolved in 1985, when β2‐microglobulin (β2‐m) with a molecular weight of 12 000 Da was identified as the major constitutional protein of this amyloid. Amyloid fibrils of this type that contain the sub‐unit protein of human leukocyte antigens (HLA), β2‐m, deposit predominantly in osteoarticular tissues, inducing musculoskeletal symptoms such as CTS, polyarthralgia, bone cyst showing radiolucency at X‐ray examination and destructive spondyloarthropathy. In addition, extra articular symptoms such as ischemic colitis, megaloglossia, and heart failure, that is, systemic involvement occasionally occur. We confirmed that the prevalence of CTS increases with duration of dialysis. Most patients with CTS associated with β2‐m amyloid deposits have undergone hemodialysis for 10 years or more. Up to 50% of patients had developed this complication after 20 years and the percentage was even higher after 25 years. General categories of therapeutic approaches for amyloidosis include prevention of onset or progression, symptomatic therapy (conservative treatment, orthopedic procedures, and physiotherapy), and renal transplantation. It is critical to elucidate the detail mechanisms of the amyloid fibril formation, and establish its radical treatment. It is also important to develop novel therapies such as cell implantation to compensate for normal kidney functions of uremic toxin protein metabolism.
Financial Disclosure and the Board: Is Independence of Directors Always Efficient

In listed companies, the Board of directors is the ultimate responsible of information disclosure. The "conventional wisdom" considers independence of directors as the essential attribute to improve the quality of that disclosure. In a sense, this approach subordinates expertise to independence. However, effective certification may require finn-specific expertise, in particular for intangible-intensive business models. However, this latter form of expertise is negatively related to independence as it is commonly measured and evaluated. We show that there exists an optimal share of independent directors for each company, related to the magnitude of intangible resources.
Financial integration in selected South Asian countries

Purpose – The purpose of this paper is to examine financial market integration in major South Asian financial markets: Bangladesh, India, Pakistan and Sri Lanka. Also to identify the required policy interactions and structural changes vital for broader economic integration.Design/methodology/approach – This research opted for an empirical study employing co‐integration and causality techniques using a sample of stock and bond market data for major South Asian countries.Findings – Empirical results show that both stock and bond returns are co‐integrated, indicating common stochastic trends. Stock market integration appears to be much stronger compared to the less developed and data deficient bond markets.Research limitations/implications – The study relies on widely cited empirical methodology. However, adopting alternative specifications and also allowing for time variant factors while examining inter‐linkages between stock and bond markets seem to be appropriate for robustness of results.Practical implic.
Deregulation, Competition and Merger Activity in the U.S. Telecommunications Industry

Using the 1996 Telecommunications Act as a natural experiment, I examine the role of competition in “how” economic shocks drive industry-level clustering of merger activity and “who buys whom? ” In the telecom industry, deregulation opened both the local and long-distance markets to competition from new communication technologies, driving significant increases in IPO and merger activity. My findings support the view that the increase in merger activity following the 1996 deregulation was an efficiency-improving restructuring response to increased competition from deregulation and technological change, and not to increased misvaluation. The economic shocks from deregulation and technological change drive merger activity by increasing industry competition. I find no significant relationship between the level of merger activity and stock market misvaluation. I find evidence systematically relating telecom firms’ performance and merger characteristics; pre-1996 deregulation levels of efficiency and leverage show up as important determinants of an incumbents’ survival and/or merger fate; the more efficient and less leveraged incumbents are more likely to be the acquirers than the targets in mergers involving two incumbents.
CaSPA2 is important for polarity establishment and maintenance in Candida albicans

Saccharomyces cerevisiae Spa2p is a component of polarisome that controls cell polarity. Here, we have characterized the role of its homologue, CaSpa2p, in the polarized growth in Candida albicans. During yeast growth, GFP‐tagged CaSpa2p localized to distinct growth sites in a cell cycle‐dependent manner, while during hyphal growth it persistently localized to hyphal tips throughout the cell cycle. Persistent tip localization of the protein was also observed in Catup1Δ and Canrg1Δ, mutants constitutive for filamentous growth. Caspa2Δ exhibited defects in polarity establishment and maintenance, such as random budding and failure to confine growth to a small surface area leading to round cells with wide, elongated bud necks and markedly thicker hyphae. It was also defective in nuclear positioning, presumably a result of defective interactions between cytoplasmic microtubules with certain polarity determinants. The highly conserved SHD‐I and SHD‐V domains were found to be important and responsible for different aspects of CaSpa2p function. Caspa2Δ exhibited no virulence in the mouse systemic candidiasis model. Because of the existence of distinct growth forms and the easy control of the switch between them in vitro, C. albicans may serve as a useful model in cell polarity research.
Konsolidacja sektora bankowego w Polsce – szansa czy zagrożenie?

The prevailing opinion in the years prior to the recent financial crisis was that extensive consolidation of the banking sector is a good solution in a time of economic slowdown. Creating large banking structures was justified by possible economies of scale connected with mergers and acquisitions. A further argument was that larger banks can diversify their activities and therefore better adapt to changing market conditions – as well as increase their resistance to potential banking crises. As a consequence, banking sector concentration has become an important issue both in discussions and in the literature. Yet no clear answer regarding the optimal structure of the banking sector has been provided. Taking into account changes in the domestic banking market, this article describes the phenomenon of concentration, sets out possible directions for future developments and discusses their potential consequences.
13 Crops –

Cereal grains, such as corn, wheat, rice, and sorghum, are grown and processed into a wide variety of ingredients for animal and human food uses. The focus of this chapter will be on corn and wheat, but other cereals have significance in global processing and human nutrition. For example, rice is grown throughout Asia and the Pacific Rim and is primarily consumed with the endosperm intact. Rice production requires large amounts of water during a relatively long growing season and therefore is grown in warm, moist climates. In contrast, grain sorghum (ormilo) is processed to recover its endospermwith reduced particle size to be used in many foods throughout Africa and arid regions. Relative to other cereal crops, sorghum species are more frugal with water utilization at higher temperatures (above approximately 30 C), making them better suited to hot and dry growing conditions such as the western plains of the US and sub-Saharan Africa. Many processing techniques used with grain sorghum have strong similarities to those used for processing corn. In this chapter, however, we chose to focus on corn and wheat processing technologies, especially wet processing of these two cereals for food, feed, and industrial purposes.
Implementation Fidelity of a Program Designed to Promote Personal and Social Responsibility Through Physical Education

Abstract The purpose of this qualitative comparative case study was to examine the implementation fidelity of a program designed to deliver the Teaching Personal and Social Responsibility (TPSR) model (Hellison, 2003) through physical education and its relationship with short-term outcomes for elementary school students. The research questions were: (a) was the program implemented with fidelity, and (b) did better fidelity yield better student outcomes. Thus, we conducted a study on the implementation process used by two teachers who delivered the same program in two physical education classes in two different elementary schools in Spain. Data sources included observations and interviews with teachers and nonparticipant observers. Findings indicated that fidelity of implementation in Case 1 was higher and most children in those classes acquired the first three of five TPSR responsibility levels. Implementation fidelity in Case 2 was weaker and achievement of responsibility goals was minimal (only the first of five levels) and less stable for those students. This study is the first to directly examine the connection between TPSR implementation fidelity and student outcomes.
Educators\' perceptions of school climate and health in selected primary schools

The aims in this research were to determine the perceptions of school climate held by educators of primary schools in the southern Cape. Six primary schools with a staff complement of 178 educators participated in the investigation. Two instruments were used: the Organisational Climate Description Questionnaire Rutgers Elementary (OCDQ-RE) and Dimensions of Organisational Health Inventory of Elementary Schools (OHI-E). The results indicated that primary school educators in the southern Cape perceived their relations with their principals as closed, while educator-educator relations were perceived as more open. An engaged school climate was taken as the typical prototype for the relevant primary schools. Average health profiles were drawn for the overall organisational health of primary schools. A significant relationship was found between primary schools' perceptions of organisational climate and organisational health. A significant difference was found between perceptions held by educators from different primary schools regarding the various dimensions of organisational climate and health. These findings have significant implications for the implementation of change in schools, educators' job satisfaction, motivation, productivity, well-being, and learner achievement. Keywords : educators' perceptions; health profiles; job satisfaction; organisational climate; organisational health; productivity; school climate; school health South African Journal of Education Vol. 29 (1) 2009: pp. 33-52
Bidirectional gastric differentiation in cellular mucin phenotype (foveolar and pyloric) in serrated adenoma and hyperplastic polyp of the colorectum

This study examined whether gastric pyloric gland‐type mucin is expressed in serrated adenoma (SA) and in hyperplastic polyp (HP) of the colorectum, and whether cellular position‐based gastric differentiation is observed in these lesions as previously hypothesized. Immunostaining was performed for MUC6 and α‐linked GlcNAc residue (pyloric gland‐type mucin markers), human gastric mucin (HGM; foveolar‐type mucin marker) and Ki‐67 (proliferating cell marker) for 31 SA, 22 HP, 21 traditional tubular adenoma (TA) and 20 hyperplastic nodule (HN). MUC6 showed varying expression in SA, 22/31 (71.0%); HP, 15/22 (68.2%); TA, 2/21 (9.5%); and HN, 0/20 (0%) with significantly higher frequencies in SA and HP compared to those in TA and HN. The α‐linked GlcNAc residue was found only in SA (3/31, 9.7%) and in HP (2/22, 9.1%). In SA and HP, HGM was typically expressed in the entire crypt length, but some reduction in expression was shown in the basal crypt portion below the proliferative zone. MUC6 and α‐linked GlcNAc residues were expressed in the basal crypt portion below or below and including proliferative zone. These data demonstrate that SA and HP show bidirectional gastric (foveolar and pyloric gland) differentiation with respect to mucin cellular phenotype and the potential for cellular position‐based differentiation, which mimics the gastric antral mucosa.
Investigating order picking system adoption: a case-study-based approach

The aim of this research is to investigate the state of the art in the adoption of order picking systems (OPS) and provide a broad empirical analysis built on a cross-section of 40 Italian distribution or factory warehouses. The analysis is based on multiple case studies. Semi-structured interviews were conducted with management at leading companies operating in different industries, and results are discussed with reference to the literature. The study provides an insight into the types of OPS adopted at distribution or factory warehouses. Results show the OPS type implemented, their automation level, and the main information and communication technology systems in place to support picking activities. The findings offer interesting views on how and where the different types of OPS may be appropriate based on contextual requirements.The paper fulfils an identified need for in-depth case studies on OPS focusing on their adoption level and implementation process (i.e. motivations and barriers to adoption) in warehouses and suggests areas for future research.
Effects of Hand-rearing on the Reproductive Success of Western Lowland Gorillas in North America

This study sought to assess the potential effects of hand-rearing by evaluating the relationships among rearing type and reproductive success in the American Zoo and Aquarium Association’s Species Survival Plan s for western lowland gorillas. Our study included data on 697 gorillas: 257 wild-born (WB) and 440 born at zoos or related facilities in North America. We found no significant differences in the number of reproductive zoo-born (ZB) and WB females, but more WB males sired infants than their ZB counterparts. This was influenced by a skew in the number of reproductive years for WB males in the studbook. ZB males showed no difference in infants produced per reproductive year, as compared to WB males, while ZB females produced more infants per reproductive year than did WB females. Mother-reared (MR), ZB females produced more offspring and used more reproductive opportunity than hand-reared (HR) females, whereas rearing had no effect on the reproductive success of ZB males. Moreover, MR and partially hand-reared (PHR) females were more likely to become nurturing mothers themselves. Zoo Biol 21:389–401, 2002. r 2002 Wiley-Liss, Inc.