bluuebunny/crossref_metadata_2025_split huggingface dataset:
SHI irradiation effects on electrical and optical properties of PPy–SnO2 nanocomposite
Authors: Sarmah S. , Kumar A. 
Published: June 2010

AbstractThe films of polypyrrole–tin oxide (PPy–SnO2) nanocomposites were synthesized by chemical oxidative polymerization technique. These films were irradiated with 90‐MeV O7+ ions at the fluences of 5 × 1010, 1 × 1011, 5 × 1011, and 1 × 1012 ions/cm2. X‐ray diffraction studies show that microstrain and domain crystallite size of SnO2 nanoparticles in PPy matrix increase with the increase of ion fluence, resulting in highly ordered PPy–SnO2 nanocomposites. TGA analysis shows that the SnO2 nanoparticles inhibit the degradation of PPy, thereby enhancing the thermal stability of the PPy–SnO2 nanocomposites. DC electrical conductivity is found to increase with the increase of fluence and conduction mechanism follows a one‐dimensional variable‐range hopping model. AC electrical conductivity also increases with the increase of ion fluence and obeys correlated barrier‐hopping model. I–V characteristics of the PPy–SnO2 nanocomposites exhibit Schottky barrier formation at the PPy/SnO2 interface. The photoluminescence intensity of the PPy–SnO2 nanocomposite increases with the increase of ion fluence, which can be attributed to the thermal detrapping of charge carriers owing to the enormous energy transfer during swift, heavy‐ion irradiation.
Characterization of chemical bath deposited buffer layers for thin film solar cell applications
Authors: Dwyer D. , Sun R. , Efstathiadis H. , Haldar P. 
Published: June 2010

AbstractCadmium sulfide (CdS), indium sulfide (In2S3) and zinc sulfide (ZnS) thin films have been deposited by chemical bath deposition (CBD) for buffer layer applications in Cu–chalcopyrite‐based thin film solar cells. Films were characterized by scanning electron microscopy (SEM), UV–Vis transmission, X‐ray photoelectron spectroscopy (XPS), grazing‐incidence X‐ray diffraction (GIXRD), and spectroscopic ellipsometry. Results indicate CdS can be deposited with low oxygen content and high light transmission over 245–1700 nm. CBD‐ZnS and CBD‐InS both exhibit 5–10% less light transmission than CdS in the same thickness range. In terms of light transmission and degree of impurities CdS appears to be a better buffer material than CBD‐ZnS or CBD‐InS.
Large thermally induced nonlinear refraction of gold nanoparticles stabilized by cyclohexanone
Authors: Sarkhosh Leila , Aleali Hoda , Karimzadeh Rouhollah , Mansour Nastaran 
Published: June 2010

AbstractStabilized gold nanoparticle (AuNP) colloids have been fabricated by nanosecond pulsed laser ablation of a pure gold plate in cyclohexanone. The AuNPs colloid exhibits a UV–Vis absorption spectrum with a surface plasmon absorption peak at about 540 nm. Scanning electron microscopy has shown the formation of spherical AuNPs with average size about 53 nm. The shift of 24 cm−1 is observed in the carbonyl band of the colloid using FTIR spectroscopy. This shift indicates that the monomer carbonyl group of cyclohexanone interacts with the surface of the AuNPs and leads to stabilizing the colloid. A large nonlinear refractive index of −2.92 × 10−7 cm2/W is measured using the Z‐scan technique under continuous wave laser irradiation at 532 nm. Our results show that the large induced nonlinear refraction is attributed to the surface plasmon resonance (SPR) enhancement effect of AuNPs, high thermo‐optic coefficient and low thermal conductivity of cyclohexanone. Observation of far‐field diffraction ring patterns confirm a thermally induced negative lens effect and spatial self‐phase modulation in the laser beam as it traverses the colloids.
On strain state and pseudo‐moiré TEM contrast of InSb quantum dots coherently grown on InAs surface
Authors: Bert N. A. , Freidin A. B. , Kolesnikova A. L. , Korolev I. K. , Romanov A. E. 
Published: June 2010

AbstractIn this article, we report on the theoretical analysis of transmission electron microscopy (TEM) images of surface InSb quantum dots (QDs) coherently grown on InAs substrate. A finite element method (FEM) is used to calculate elastic fields and total displacements in a QD and an adjusted region of the substrate. The effects of QD form factor and QD aspect ratio δ on displacements and TEM images are analyzed. A quasilinear dependence of radial displacements on radial coordinate for spherical, elliptical, and truncated spherical QDs is demonstrated. It has been found that the displacement field does not depend on the shape and aspect ratio for QDs with δ > δc1, and the upper part of a QD remains practically undistorted for QDs with δ ≥ δc2. For InSb/InAs heterosystem these critical values are δc1 ≈ 0.13 and δc2 ≈ 0.33. The total displacements are used for computation of TEM diffraction contrast associated with QDs. To achieve this the Howie–Whelan dynamic approach is utilized. Calculated TEM images of heavily strained QDs demonstrate the picture of pseudo‐moiré with a strong dependence of moiré‐like fringe distance Δ on aspect ratio δ. This dependence gives the possibility to determine the aspect ratio and height of QDs from the results of TEM experiments.
Role of S–Au labile bonding in stochastic switching of molecular conductance studied by STM
Authors: Patrone Lionel , Soullier Jérémie , Martin Pascal 
Published: June 2010

AbstractWe studied by scanning tunneling microscopy (STM) the stochastic switching of terthiophene–thiol (3T) molecules grafted on gold surface. For this purpose, 3T molecules were inserted in a dodecanethiol self‐assembled monolayer (SAM). Results are analyzed and discussed in comparison with similar studies performed by other groups on various molecules. Stochastic switching events are attributed to S–Au bond fluctuation such as a breaking/reforming mechanism.
Preparation and thermoelectric properties of polycrystalline nonstoichiometric Yb14MnSb11 Zintl compounds
Authors: Yu C. , Zhu T. J. , Yang S. H. , Shen J. J. , Zhao X. B. 
Published: June 2010

AbstractPolycrystalline nonstoichiometric Yb14MnSb11 compounds have been successfully prepared by modified induction melting and spark plasma sintering. The carrier concentration was finely tuned by changing the elemental ratio of Mn to Sb. Excess Mn decreases the electrical conductivity and increases the Seebeck coefficient. The thermal conductivity of all samples was less than 1.0 W m–1 K–1. The maximum ZT value is 0.35 K at 673 K for Yb14Mn1.05Sb11, significantly higher than that of the stoichiometric Yb14MnSb11 polycrystalline sample. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
IxV curves of boron and nitrogen doping zigzag graphene nanoribbons
Authors: Padilha José E. , Pontes Renato B. , Da Silva Antônio J. R. , Fazzio Adalberto 
Published: June 2010

AbstractWe investigate the transport properties (IxV curves and zero bias transmittance) of pristine graphene nanoribbons (GNRs) as well as doped with boron and nitrogen using an approach that combines nonequilibrium Green's functions and density functional theory (DFT) [NEGF‐DFT]. Even for a pristine nanoribbon we verify a spin‐filter effect under finite bias voltage when the leads have an antiparallel magnetization. The presence of the impurities at the edges of monohydrogenated zigzag GNRs changes dramatically the charge transport properties inducing a spin‐polarized conductance. The IxV curves for these systems show that depending on the bias voltage the spin polarization can be inverted. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Delocalization of Dyson orbitals in F−(H2O) and Cl−(H2O)
Authors: Dolgounitcheva O. , Zakrzewski V. G. , Ortiz J. V. 
Published: June 2010

AbstractElectron propagator calculations accurately predict the vertical electron detachment energies of the title complexes. Corresponding Dyson orbitals closely resemble canonical Hartree–Fock orbitals. Approximations that use diagonal self‐energies in the latter basis, therefore, show promise for applications on larger anionic clusters. Neutral final states correspond to Cl 3p or water 1b1 holes, in accord with recent interpretations of Cl−(H2O) photoelectron spectra. However, for the F case, the Dyson orbitals are delocalized over the F and O centers and compromise interpretations that ascribe F(H2O) or F−(H2O+) charge‐transfer character to the final states. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Theoretical exploration of hydrogen loss from AlH3 and Al2 H6
Authors: Nold Christopher P. , Head John D. 
Published: June 2010

AbstractQuantum chemistry calculations are used to explore H2 loss from AlH3 and Al2 H6 and provide insight into the hydrogen production mechanism from polyalanes, a candidate material for energy storage. We present optimized structures for AlH3, Al2H4, Al2H5, and Al2H6 and some reaction pathways for their interconversion. We have found two pathways for the reaction Al2H6 → Al2H4 + H2, which have activation barriers lower in energy than for the removal of H2 from AlH3. However, the low‐energy H2 loss pathway from Al2H6 suggests that the noninteracting Al–H bonds in the transition state structure favor having bonding similar to that occurring in AlH3. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Mini‐bandstructure tailoring in π‐conjugated periodic block copolymers using the envelope crystalline‐orbital method
Authors: Mujica‐Martínez C. A. , Arce J. C. 
Published: June 2010

AbstractA strategy for the systematic design of polymeric superlattices with tailor‐made mini‐bandgaps and carrier mini‐effective masses is described and computationally implemented by means of an envelope crystalline‐orbital method, which is a straightforward adaptation for molecules of the envelope‐function approximation widely used in solid‐state physics. Such strategy relies on the construction of π‐conjugated periodic block copolymers from well‐characterized parent polymers, in such a way that the aforementioned electronic parameters can be predicted from the lengths of the blocks. Illustrative calculations for prototypical (PPPx‐PDAy)n superlattices demonstrate the plausibility of the strategy and the advantages of the computational implementation used. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2532–2540, 2010
Some comments on the problem of decoherence
Authors: Brändas Erkki J. 
Published: June 2010

AbstractWe consider a universally valid superposition principle derived from a general complex symmetric ansatz. The approach concerns open, dissipative systems and its significance for the examination and analysis of system‐environment correlations. In particular, we discuss the concept of decoherence in the ensuing fundamental operator equations, incorporating simultaneously holistic and classical regimes. Despite its reductionist character, the theory applies to both micro‐ and macroscopic systems. Examples are drawn from general relativity, for example, the law of light deflection, the gravitational redshift, the time delay and the perihelion motion of Mercury, and from the macroscopic domain, for example, the emergence of self‐organization in complicated enough systems. The preceding portrayal commends autonomicity and provides legitimate concepts of central importance in biological organization and artificial intelligence. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Free energy landscapes in THF for the wittig reaction of acetaldehyde and triphenylphosphonium ylide
Authors: Alagona Giuliano , Ghio Caterina 
Published: June 2010

AbstractThe B3P86/6‐31G* mechanistic results for the Wittig reaction of triphenylphosphonium ylide and acetaldehyde, in vacuo and in tetrahydrofuran (THF) in the IEF‐PCM framework, led to distinct behaviors. In particular, only a gauche betaine (Bg) was obtained in the gas phase and the relevant barriers were smaller than those found for a realistic system (a bulky chiral aldehyde (Alagona and Ghio, Theor Chem Acc 2009, 123, 337)). Conversely, in THF, both mechanisms (via oxaphosphetanes (OPs) only and via betaines plus OPs were represented with significant TS1/TSb barriers. Furthermore, an additional gauche betaine, named B′g, was located (Alagona and Ghio, Int J Quant Chem 2010, 110, 765). A number of open questions however called for an answer. The main issues addressed in this study are: (i) Can Bg and B′g proceed to products along different reaction paths on the same hypersurface in THF? (ii) If it is not so, can they interconvert into each other? (iii) Might the reaction proceed via an anti betaine‐type intermediate? (iv) Is it possible to find a pathway leading directly to a transition state along the path to products without passing through an OP intermediate, as suggested on the basis of quantum molecular dynamics simulations on trimethylphosphonium ylide in dimethylsulfoxide (Ziegler et al., J Phys Chem A 2005, 109, 5136)? The answers to these questions depend on the fact that the phenyl groups at the phosphonium ylide are of paramount importance for obtaining a correct reaction behavior. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2509–2521, 2010
Approaches for understanding and embedding stakeholder realities in mangrove rehabilitation processes in Southeast Asia: lessons learnt from Mahakam Delta, East Kalimantan
Authors: Powell Neil , Osbeck Maria 
Published: June 2010

AbstractUsing a soft systems narrative, this paper examines the implementation process growing out of a policy environment intended to promote the rehabilitation of mangrove ecosystems. The analysis is based on research conducted 2007–09 in the Mahakam Delta in East Kalimantan, Indonesian Borneo. The rich and diverse natural resource base of the area has turned East Kalimantan into one of the wealthiest areas in Indonesia. The case from Mahakam reveals that there is no stakeholder consensus in terms of problem definitions and management priorities of the coastal delta area. Further, there are no institutional bodies or ‘guardians’ responsible for monitoring and facilitating the long‐term sustainability of mangrove systems. There are also significant power imbalances in the system, not only between stakeholders, but also between the discourses of conservation and production. In order to ensure the long‐term, sustainable governance of mangrove systems, these institutional and geopolitical issues will need to be addressed and adapted accordingly. Through a structured systemic inquiry, this analysis has explored the problem situation related to the sustainability of mangrove systems for coastal environments and people. The research shows the complexity in managing dynamic coastal systems subjected to rapid human induced biophysical changes exacerbated by a non‐conducive policy environment aggravating the impact on the ground.The absence of this guardian implies that feedback and institutional learning is not inherent, making constructive adaptation of governance and management arrangements in this context unlikely. Copyright © 2010 John Wiley & Sons, Ltd and ERP Environment.
Quality indicators on global software development projects: does ‘getting to know you’ really matter?
Authors: Gotel Olly , Kulkarni Vidya , Say Moniphal , Scharff Christelle , Sunetnanta Thanwadee 
Published: June 2010

SUMMARYWhile the payback from technical training is largely undisputed, and a cost that many organizations are prepared to incur, the benefits of socialization training on global software development projects remains an area of debate. This paper begins to explore whether getting to know those you are working with really matters when it comes to the quality of the software that is produced in global settings. The paper describes how five student teams were put in competition to develop software for a Cambodian client. Each extended team comprised students distributed across a minimum of three locations, drawn from the US, India, Thailand, and Cambodia. Two exercises were conducted with these students during the project, to examine their awareness of the countries of their collaborators and competitors, and to assess their knowledge of their own extended team members. On a weekly basis, the stress levels of the students, along with the communication patterns of each development team, were also recorded. The quality of each team's eventual software product was measured through a final product selection process. The paper reports on the results of these two exercises, examined in conjunction with these additional data, and implications for practice and future studies are discussed. Copyright © 2010 John Wiley & Sons, Ltd.
Clinical and sonographic parameters at 37 weeks' gestation for predicting the risk of primary Cesarean delivery in nulliparous women
Authors: Kim S. N. , Park K. H. , Jung H. J. , Hong J. S. , Shin D. M. , Kang W. S. 
Published: June 2010

AbstractObjectivesTo identify the clinical and sonographic parameters at 37 weeks' gestation that predict the risk of Cesarean delivery in labor for nulliparas.MethodsThis prospective observational study recruited nulliparas with singleton pregnancies at 37 weeks' gestation. Determination of the Bishop score, ultrasound measurement of the cervical length, and fetal biometry were performed. The clinical parameters studied were maternal age, height and weight and Bishop score. The sonographic parameters included fetal biparietal diameter, femur length, abdominal circumference (AC), estimated fetal weight (EFW), amniotic fluid index and cervical length.ResultsFour hundred and fifty‐three women were examined; 57 women (12.6%) underwent an emergency Cesarean delivery in labor. Logistic regression analysis identified maternal age and height and fetal AC and EFW, but not cervical length or Bishop score, as the best predictors of Cesarean delivery. Of these predictors, maternal age and height and fetal AC at 37 weeks were included in a final model for risk scoring. The model was shown to have an adequate goodness of fit (P = 0.473), and the area under the receiver–operating characteristics curve was 0.758, indicating reasonably good discrimination.ConclusionsMaternal age and height and fetal AC and EFW at 37 weeks' gestation are the most important parameters in predicting the risk of Cesarean delivery in nulliparas; sonographic measurement of the cervical length and the Bishop score were not predictive of Cesarean delivery. A predictive model using these parameters at 37 weeks provides useful information in the decision‐making process regarding the mode of delivery. Copyright © 2010 ISUOG. Published by John Wiley & Sons, Ltd.
Bayesian inference: an approach to statistical inference
Authors: Fraser D.A.S. 
Published: June 2010

AbstractThe original Bayes used an analogy involving an invariant prior and a statistical model and argued that the resulting combination of prior with likelihood provided a probability description of an unknown parameter value in an application; the combination in particular contexts with invariance can currently be called a confidence distribution and is subject to some restrictions when used to construct confidence intervals and regions. The procedure of using a prior with likelihood has now, however, been widely generalized with invariance being extended to less restrictive criteria such as non‐informative, reference, and more. Other generalizations are to allow the prior to represent various forms of background information that is available or elicited from those familiar with the statistical context; these can reasonably be called subjective priors. Still further generalizations address an anomaly where marginalization with a vector parameter gives results that contradict the term probability; these are Dawid, Stone, Zidek marginalization paradoxes; various priors for this are called targeted priors. A special case where the prior describes a random source for the parameter value is however just probability analysis but is frequently treated as a Bayes procedure. We survey the argument in support of probability characteristics and outline various generalizations of the original Bayes proposal. Copyright © 2010 John Wiley & Sons, Inc.This article is categorized under:Statistical and Graphical Methods of Data Analysis > Bayesian Methods and Theory
Comparative functional analysis of the OCH1 mannosyltransferase families in Aspergillus fumigatus and Saccharomyces cerevisiae
Authors: Lambou Karine , Perkhofer Susanne , Fontaine Thierry , Latge Jean‐Paul 
Published: June 2010

Abstractα1,6‐linked mannans are an essential component of the Aspergillus fumigatus galactomannan, which is either GPI‐anchored to the plasma membrane or covalently bound to the polysaccharide core of the cell wall. In Saccharomyces cerevisiae, the OCH1 gene encodes an α1,6‐mannosyltransferase that initiates the synthesis of the α1,6 linked‐mannan. In the A. fumigatus genome, four orthologous genes of Saccharomyces cerevisiae ScOCH1 gene were identified. Single deletion and the quadruple deletion mutants (Afoch1‐4Δ) were constructed in A. fumigatus. No phenotype different from the wild‐type strain was observed in all single and the quadruple mutants. The corresponding cDNAs of the AfOCH1‐4 A. fumigatus orthologues were expressed in the S. cerevisiae Scoch1Δ mutant. Among the four orthologues, only AfOCH1 complemented the aggregation phenotype, the growth inhibition, the hypersensitivity to hygromycin and the protein glycosylation defects observed in the Scoch1Δmutant. Copyright © 2010 John Wiley & Sons, Ltd.
Differences in activation of MAP kinases and variability in the polyglutamine tract of Slt2 in clinical and non‐clinical isolates of Saccharomyces cerevisiae
Authors: de Llanos Rosa , Hernández‐Haro Carolina , Barrio Eladio , Querol Amparo , Fernández‐Espinar María Teresa , Molina María 
Published: June 2010

AbstractThe concept of Saccharomyces cerevisiae as an emerging opportunistic pathogen is relatively new and it is due to an increasing number of human infections during the past 20 years. There are still few studies addressing the mechanisms of infection of this yeast species. Moreover, little is known about how S. cerevisiae cells sense and respond to the harsh conditions imposed by the host, and whether this response is different between clinical isolates and non‐pathogenic strains. In this regard, mitogen‐activated protein kinase (MAPK) pathways constitute one of the major mechanisms for controlling transcriptional responses and, in some cases, virulence in fungi. Here we show differences among clinical and non‐clinical isolates of S. cerevisiae in the level of activation of the MAPKs Kss1, which controls pseudohyphal and invasive growth, and Slt2, which is required for maintaining the integrity of the cell wall under stress conditions and in the absence of stimulating conditions. Moreover, we report for the first time the existence of length variability in SLT2 alleles of strains with a clinical origin. This is due to the expansion in the number of glutamine‐encoding triplets in the microsatellite region coding for the polyglutamine (poly‐Q) tract of this gene, which range from 12 to more than 38 repetitions. We suggest that this variability may influence biological features of the Slt2 protein, allowing it to adapt swiftly in order to survive in unusual environments. Copyright © 2010 John Wiley & Sons, Ltd.