bluuebunny/crossref_metadata_2025_split huggingface dataset:
Application of item response theory to achieve cross‐cultural comparability of occupational stress measurement
Authors: Tsutsumi Akizumi , Iwata Noboru , Watanabe Naotaka , de Jonge Jan , Pikhart Hynek , Fernández‐lópez Juan Antonio , Xu Liying , Peter Richard , Knutsson Anders , Niedhammer Isabelle , Kawakami Norito , Siegrist Johannes 
Published: February 2009

AbstractOur objective was to examine cross‐cultural comparability of standard scales of the Effort–Reward Imbalance occupational stress scales by item response theory (IRT) analyses. Data were from 20,256 Japanese employees, 1464 Dutch nurses and nurses' aides, 2128 representative employees from post‐communist countries, 963 Swedish representative employees, 421 Chinese female employees, 10,175 employees of the French national gas and electric company and 734 Spanish railroad employees, sanitary personnel and telephone operators. The IRT likelihood ratio model was used for differential item functioning (DIF) and differential test functioning (DTF) analyses. Despite the existence of DIF, most comparisons did not show discernible differences in the relations between Effort–Reward total score and level of the underlying trait across cultural groups. In the case that DTF was suspected, excluding an item with significant DIF improved the comparability. The full cross‐cultural comparability of Effort–Reward Imbalance scores can be achieved with the help of IRT analysis. Copyright © 2009 John Wiley & Sons, Ltd.
The effects of nonprofit brand equity on individual giving intention: mediating by the self‐concept of individual donor
Authors: Hou Jundong , Du Lanying , Tian Zhilong 
Published: February 2009

Abstract
Currently nonprofit organizations have to rely more on individual donors and less on the government for funding. Therefore, understanding the individual donor from the perspective of nonprofit has been of increasing interest to nonprofit marketers. In this research, the effects of nonprofit organizational brand equity and individual self‐concept on individual giving intention were studied by using survey to selected 393 valid respondents in China. The empirical results indicated that, (1) the three dimensions brand personality, brand image, and brand awareness of the nonprofit organization has positive direct impact on individual giving intention; (2) brand personality and brand awareness of the nonprofit organization has positive direct impact on the self‐concept of individual donor; (3) the self‐concept of individual donor has positive direct impact on individual giving intention; and (4) the self‐concept of individual donor mediates significantly the relationships between brand personality, brand awareness, and individual giving intention, while not significantly between brand image and individual giving intention.
Copyright © 2009 John Wiley & Sons, Ltd.
Formation and properties of supramolecular hydrogels based on 1,2,4,5‐benzene tetracarboxylic acid and 2‐amino‐3‐hydroxy pyridine
Authors: Kono Shunji , Wang Yu‐jiang , Tang Li‐ming 
Published: February 2009

AbstractOn the basis of 1H NMR analysis of the model complexes formed from ortho‐, meta‐, and para‐phthalic acid with 2‐amino‐3‐hydroxy pyridine (AHP), it was found that the two carboxyl groups located at the ortho position of the benzene ring more easily interact with AHP than those at meta‐ and para positions. A series of gelators (defined at G1–G5) were prepared from 1,2,4,5‐benzene tetracarboxylic acid (BTCA) and AHP at different molar ratios, and their structures were analyzed by 1H NMR and FT‐IR. The gelation performances of the gelators were investigated in details, which indicated that G3 formed at the BTCA/AHP molar ratio of 1.0/2.3 possessed the shortest gelation time, the lowest minimal gelation concentration (MGC), and the highest maximal gel‐to‐sol dissociation temperature (Tgel). The xerogels were analyzed by SEM and powder X‐ray diffraction, especially, the single crystal of G1 obtained directly from the gelling solvent showed complicated hydrogen bonded networks which were a direct evidence to explain the connecting network of the molecules. Based on this, the gelation properties were discussed. The relationship between the structures and properties of the gels is helpful for understanding the gelating mechanism and designing new gelators. Copyright © 2009 John Wiley & Sons, Ltd.
Mechanical and thermal properties of polypropylene nanocomposites using organically modified Indian bentonite
Authors: Patel Hasmukh A. , Joshi Ghanshyam V. , Pawar Radheshyam R. , Bajaj Hari C. , Jasra Raksh V. 
Published: February 2009

AbstractWe report preparation and characterization of nanoclay from Indian bentonite and imported nanoclays, and their compounding with polypropylene (PP) and maleic anhydride‐grafted PP (MA‐g‐PP) in twin screw extruder. The compounded polymer/nanoclay nanocomposites (PNCs) are molded into a standard specimen for studying its tensile, flexural and impact strength. A wide angle X‐ray diffraction (WAXD) and transmission electron microscopy (TEM) study demonstrates intercalation of PP in nanoclays rather than exfoliation for both, indigenous and imported nanoclays. The tensile modulus increased by 41 and 39% for PNC1 (PNC with imported nanoclay) and PNC2 (PNC with indigenous nanoclay) with respect to PP. The flexural modulus for PNC1 and PNC2 also increases by 23 and 22% due to incorporation of 5% nanoclay in PP along with 5% MA‐g‐PP. POLYM. COMPOS., 2010. © 2009 Society of Plastics Engineers
Postnatal management and outcome for neural tube defects including spina bifida and encephalocoeles
Authors: Thompson Dominic N. P. 
Published: February 2009

AbstractThe incidence of neural tube defects (NTDs) has declined in recent decades, however myelomeningocele and encephalocele still represent one of the commoner prenatally diagnosed congenital malformations. Improved perinatal and post natal care mean that the mortality associated with these conditions has also fallen. Advances in the multidisciplinary management of children with myelomeningocele have led to significant improvements in functional outcome for many with this condition. However, there remains a substantial population of patients born with NTDs whose life expectancy is substantially reduced and who suffer significant cognitive and physical disability remaining wholly or partially dependant on the care of others into adult life.This article aims to outline the contemporary early management of these conditions and examine the prospects for functional outcome where possible, attempting to show how early anatomical features of these conditions can help predict where, along the wide spectrum of outcome, a given individual may lie. Copyright © 2009 John Wiley & Sons, Ltd.
The use of the comprehensive International Classification of Functioning, Disability and Health Core Set for low back pain in clinical practice: a reliability study
Authors: Hilfiker Roger , Obrist Seraina , Christen Gregor , Lorenz Tobias , Cieza Alarcos 
Published: February 2009

AbstractBackground and Purpose. The comprehensive International Classification of Functioning, Disability and Health (ICF) Core Set for low back pain (LBP) can be used to describe functioning and the influence of the environment of patients with LBP with a selection of 78 categories, from the ICF components ‘body functions’, ‘body structures’, ‘activities and participation’ and ‘environmental factors’. The reliability of the qualifiers' scale of the ICF Core Set for LBP has not yet been studied. Methods. Reliability study was conducted in three study centres in the German‐speaking part of Switzerland. In the first step, two physiotherapists independently assessed 31 patients with LBP with the original qualifier scale of the 78 ICF categories from the comprehensive ICF Core Set for LBP. After the first 31 patients, inter‐rater reliability was assessed and the response options were reduced based on a Rasch analysis. The second sample (n = 30) was assessed by the physiotherapists with the modified qualifier scale and inter‐rater reliability was calculated again. Results. The percentage agreement for the ICF categories ranged from 19% to 87%, mean 44% (nominal kappa from −0.73 to 0.54, median 0.22; weighted kappa −0.2 to 0.69, median 0.38) in the first round with the original qualifier scale. In the second round with the reduced response options, the percentage agreement ranged from 23% to 90%, mean 49% (nominal kappa from −0.15 to 0.71, median 0.24; weighted kappa −0.16 to 0.81, median 0.25). The overall percentage agreement was 44% in the first round and 49% with the reduced response categories. The overall kappa value in the first round was 0.29 and in the second round 0.32. There was a small but statistically significant improvement in the agreement. Conclusion. The low‐to‐moderate reliability found in this study requires an improved operationalization (e.g. the definition and description of each response category) and improved instructions for the ICF Core Set for LBP. Copyright © 2009 John Wiley & Sons, Ltd.
Quantum dynamics of a discontinuously kicked charged particle in harmonic, symmetric double, or triple wells
Authors: Ghosh S. , Bhattacharyya S. P. 
Published: February 2009

AbstractThe quantum dynamics of a charged particle in a harmonic trap in the presence of discontinuous reversals of a homogeneous or an inhomogeneous electric field is studied. The dynamics reveals classically expected patterns in harmonic wells. In a symmetric double‐well potential, the discontinuously switched low intensity homogeneous electric field does not appear to assist tunneling, whereas an inhomogeneous electric field is found to assist the process. Resonance like enhancement is noticed at a critical reversal frequency. Dynamics in a triple well is also analyzed under similar conditions. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Improvements in the generalized hybrid orbital method
Authors: Eckard Simon , Exner Thomas E. 
Published: February 2009

AbstractIn a previous paper, we described the adaptation of the generalized hybrid orbital (GHO) method for the use in fragment based quantum chemical approaches for large molecules like the field‐adapted adjustable density matrix assembler (FA‐ADMA). It soon became evident that the limitations of the available implementation strongly restrict its use. Therefore, in the article presented here, we describe new developments to circumvent these limitations. These include new construction algorithms of the GHO hybrid orbitals for sp3‐ as well as sp2‐hybridized carbon and nitrogen, different distributions of electrons in the auxiliary orbitals, and the separation from the CHARMM program, which was needed to provide partial charges and bonding information. The results demonstrate an excellent improvement in accuracy of the obtained electron densities compared to capping hydrogen atoms. Additionally, the calculation of gradients opens the possibility to use FA‐ADMA for geometry optimization of large molecules. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Periodic DFT investigation on the structure and properties of TNAD crystal
Authors: Qiu Ling , Lin Jianguo , Ju Xuehai , Yang Min , Luo Shineng , Cao Guoxian 
Published: February 2009

AbstractDensity function theory calculations were performed at the GGA/PW91, GGA/PBE, and LDA/CA‐PZ levels to study the structures and properties of the crystalline TNAD (trans‐1,4,5,8‐tetranitrotetraazadecalin). The relaxed crystal structure compares well with the experimental data. Analysis on the band structures shows that the frontier energy bands are generally quite flat, and the energy gap between the highest occupied crystal orbital and the lowest unoccupied crystal orbital is about 3.4 eV, indicating that the crystal is an electrical insulator. All the atoms of TNAD make up both the lower and the higher energy bands. The projection of density of state demonstrates that the NNO2 bond is the most reactive region of the material. The lattice energy is predicted to be −155.13 kJ/mol at the LDA/CA‐PZ level, consistent with the previous studies, whereas it is underestimated by the GGA/PW91 (−70.41 kJ/mol) and GGA/PBE (−74.33 kJ/mol). The optical properties under ambient condition were investigated, including dielectric function, absorption coefficient, and reflectivity. The calculated absorption spectra show a number of absorption peaks in the fundamental absorption region, which are believed to be associated with different exciton states. And the reflectivity spectra are mainly composed of four peak structures, where the magnitude changes in the order of GGA/PBE < GGA/PW91 < LDA/CA‐PZ on the whole. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
High‐spin states in tetrahedral X4 clusters (X = H, Li, Na, K)
Authors: Monari Antonio , Pitarch‐Ruiz Jose , Bendazzoli Gian Luigi , Evangelisti Stefano , Sanchez‐Marin Jose 
Published: February 2009

AbstractThe high‐spin electronic states for lithium, sodium, and potassium four‐atom clusters were studied. In particular, we performed coupled cluster geometry optimization of the quintet state in tetrahedral geometry. The quintet state of these systems is characterized by having all the valence electron unpaired, giving rise to the so‐called no‐pair bonding. Single‐point full configuration interaction computations on the equilibrium geometries for the various clusters are also presented. The analysis of the valence orbitals in a localized representation confirms the importance of the p atomic orbitals to explain this unusual type of bond. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Quantum chemical investigation of lanthanum doping effects in tetragonal and rhombohedral PZT materials
Authors: Stashans Arvids , Maldonado Frank 
Published: February 2009

AbstractStructural and electronic properties of lead–zirconate–titanate (PZT) materials doped with a lanthanum (La) impurity are studied using a quantum‐chemical approach based on the Hartree–Fock theory. Performed geometry optimization in the defective crystals shows that the atomic movements are predominantly outward with respect to the impurity position. It is found that the La impurity enhances a covalent character in the chemical bonding between the Ti and O atoms, as well as the Zr and O atoms situated in the neighborhood of the defect despite the fact that the La‐O interaction remains purely ionic. The occurrence of local energy levels within the band gap of the material is analyzed in light of the available experimental data on La concentration influence upon dielectric and piezoelectric properties in these crystals. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Structural, electronic, and optical properties of phenol‐pyridyl boron complexes for light‐emitting diodes
Authors: Zou Lu‐Yi , Ren Ai‐Min , Feng Ji‐Kang , Ran Xue‐Qin , Liu Yan‐Ling , Sun Chia‐Chung 
Published: February 2009

AbstractThe coordination chemistry of polydentate chelating ligands that contain mixed pyridinephenol donor sets has been a sought‐after target of study and is a possible extension to the chemistry of polypyridines. In this article, seven compounds, which are the four‐coordinate boron complexes containing the mixed phenol‐pyridyl group, have been studied by theoretical calculation. They can function as charge transport materials and emitters, with high efficiency and stability. To reveal the relationship between the structures and properties of these bifunctional or multifunctional electroluminescent materials, the ground and excited state geometries were optimized at the B3LYP/6‐31G(d), HF/6‐31G(d), and CIS/6‐31G(d) levels, respectively. The ionization potentials (IPs) and electron affinities (EAs) were computed. The mobilities of hole and electron in these compounds were studied computationally based on the Marcus electron transfer theory. The lowest excitation energies, and the maximum absorption and emission wavelengths of these compounds were calculated by time‐dependent density functional theory method. As a result of these calculations, the values of HOMO, LUMO, energy gaps, IPs, EAs, and the balance between the hole‐ and electron‐transfer are greatly improved with the substitution of carbazole in compound 6. The calculated emission spectra of the seven studied molecules can almost cover the full UV‐vis range (from 447.4 to 649.3 nm). Also, the Stokes shifts are unexpectedly large, ranging from 139.4 to 335.1 nm. This will result in the relatively long fluorescence lifetimes. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Fish assemblage response to rehabilitation of a sand‐slugged lowland river
Authors: Howson T. J. , Robson B. J. , Mitchell B. D. 
Published: February 2009

AbstractThe impact of excessive sediment supply on river channels has been described in many areas of the world. Sediment deposition disturbance alters habitat structure by decreasing channel depth, changing substrate composition and burying woody debris. River rehabilitation is occurring worldwide, but information is scant on fish assemblage responses to rehabilitation in sediment‐disturbed lowland rivers. Sediment removal and large woody debris (LWD) replacement were used to experimentally rehabilitate habitat along a 1500 m stretch of the Glenelg River in western Victoria, Australia. Using an asymmetrical before‐after control‐impact (BACI) design, fish were captured before and after the reach was rehabilitated, from two control reaches and from a ‘higher quality’ reference reach. After two years post‐rehabilitation monitoring, the fish assemblage at the rehabilitated reach did not differ from control reaches. Temporal changes in taxa richness and the abundance of Philypnodon grandiceps, Nannoperca spp. and three angling taxa occurred after rehabilitation (winter 2003) compared with the before period (winter 2002), but these effects did not differ between rehabilitated and control locations. Highest taxa richness and abundances occurred at the reference location. High salinity coincided with the timing of rehabilitation works, associated with low river discharges due to drought. The negative effects of other large‐scale disturbances may have impaired the effectiveness of reach‐scale rehabilitation or the effects of rehabilitation may take longer than two years to develop in a lowland river subjected to multiple environmental disturbances. Copyright © 2009 John Wiley & Sons, Ltd.
Ecological effects of re‐introduction of salmonid spawning gravel in lowland Danish streams
Authors: Pedersen Morten Lauge , Kristensen Esben Astrup , Kronvang Brian , Thodsen Hans 
Published: February 2009

AbstractDuring the past centuries natural spawning gravel was removed during the regulation of many streams in the Northern Hemisphere and wild fish stocks subsequently suffered due to this severe habitat degradation. To improve spawning conditions, projects involving reintroduction of spawning gravel have recently been conducted in many streams and rivers. However, systematic monitoring of these spawning gravel restoration projects is limited.The overall aim of this paper was to evaluate gravel reintroduction as a long‐term salmonid rehabilitation method in 32 lowland streams. Displacement of gravel and abundance of original gravel was assessed on each site along with spawning activity and density of fry. In three streams, Gels Å, Stensbæk and Ryds Å, intensive studies of spawning activity, nursery habitat development and densities of trout fry and young‐of‐the‐year (YOY), were performed the following year, including both restored reaches and upstream control reaches.Downstream displacement of gravel was most common at sites where gravel was reintroduced without further improvement, although these sites exhibited the highest density of YOY brown trout (Salmo trutta), evidencing that the remaining gravel is still functional. The intensive study of three streams showed that spawning was enhanced by the introduction of spawning gravel at the restored sites compared to control sites and that habitat quality generally were improved. Our results also suggest complex interactions exist between spawning activity, migrating trout and the emergence and survival of fry and YOY trout and the habitat conditions provided in regulated lowland Danish streams.Our results clearly indicate that reintroduction of spawning gravel to restore fish populations in river systems warrants consideration of the differences in habitat quality that may occur among the reaches within a river system. Furthermore, spawning and nursery habitats should be present in all reaches to enhance survival of trout on re‐instated gravel. To increase our knowledge of spawning gravel restoration systematic monitoring and assessment out of projects are required following project implementation. Copyright © 2009 John Wiley & Sons, Ltd.
When is a key establishment protocol correct?
Authors: Dong Ling , Chen Kefei , Lai Xuejia , Wen Mi 
Published: February 2009

AbstractThis paper presents sufficient and necessary conditions to guarantee the security of a Key Establishment (KE) protocol based on our formalism of the belief multisets. The formalism is used to express the security of a KE protocol and to reason about beliefs in the protocol. We observe that a freshness identifier such as a nonce may not be fresh for a legitimate party in a particular protocol run, hence we distinguish a trusted freshness identifier from the commonly used freshness identifier in the sense of a participant's beliefs about the security. A central ingredient in our approach is that all the beliefs should be established on the basis of a trusted freshness identifier. The reasoning results of our approach, comparing with the security conditions, can either establish the correctness of a KE protocol when the protocol is in fact correct, or identify the absence of the security properties, which leads to the structure to construct attacks directly. Two examples, the Kerberos pair‐key agreement approach in distributed sensor networks and the Needham—Schroeder public key protocol, are given to show the usability and the efficiency of our approach. Copyright © 2009 John Wiley & Sons, Ltd.