bluuebunny/crossref_metadata_2025_split huggingface dataset:
Preparation and characterization of pore wall‐functionalized three‐dimensionally ordered macroporous syndiotactic polystyrene
Authors: Zhang Xu , Yan Weidong , Yang Huifang , Liu Binyuan , Liu Pange 
Published: November 2008

AbstractA versatile method for the modification of three‐dimensionally ordered macroporous (3DOM) highly syndiotactic polystyrene via chloromethylation at the pore walls has been demonstrated. This was followed by reaction with dimethylamine to establish a versatile approach to functionalization of such macroporous polymers. High syndiotacticity of 3DOM sPS is necessary for maintenance of the morphology of the original ordered pore structure after chloromethylation. The relative content of chloromethyl groups was shown to be 1.89 mmol/g3DOM sPS by TG‐titration. The functionalized 3DOM sPS was characterized by SEM, FT‐IR, and DSC to demonstrate that chloromethylation had occurred at the pore walls and that the dimethylamino moiety had replaced the chlorine atom of the chloromethyl group. DSC examination of the modified polymer indicated that the crystallinity of 3DOM sPS is little affected by functionalization. Thus the excellent properties of sPS are retained by the functionalized material. POLYM. ENG. SCI., 2009. © 2008 Society of Plastics Engineers
TCOs for nip thin film silicon solar cells
Authors: Söderström T. , Haug F.‐J. , Niquille X. , Ballif C. 
Published: November 2008

AbstractSubstrate configuration allows for the deposition of thin film silicon (Si) solar cells on non‐transparent substrates such as plastic sheets or metallic foils. In this work, we develop processes compatible with low Tgplastics. The amorphous Si (a‐Si:H) and microcrystalline Si (µc‐Si:H) films are deposited by plasma enhanced chemical vapour deposition, at very high excitation frequencies (VHF‐PECVD). We investigate the optical behaviour of single and triple junction devices prepared with different back and front contacts. The back contact consists either of a 2D periodic grid with moderate slope, or of low pressure CVD (LP‐CVD) ZnO with random pyramids of various sizes. The front contacts are either a 70 nm thick, nominally flat ITO or a rough 2 µm thick LP‐CVD ZnO. We observe that, for a‐Si:H, the cell performance depends critically on the combination of thin flat or thick rough front TCOs and the back contact. Indeed, for a‐Si:H, a thick LP‐CVD ZnO front contact provides more light trapping on the 2D periodic substrate. Then, we investigate the influence of the thick and thin TCOs in conjunction with thick absorbers (µc‐Si:H). Because of the different nature of the optical systems (thick against thin absorber layer), the antireflection effect of ITO becomes more effective and the structure with the flat TCO provides as much light trapping as the rough LP‐CVD ZnO. Finally, the conformality of the layers is investigated and guidelines are given to understand the effectiveness of the light trapping in devices deposited on periodic gratings. Copyright © 2008 John Wiley & Sons, Ltd.
Optimization of InGaN/(In,Al,Ga)N based near UV‐LEDs by MQW strain balancing with in‐situ wafer bow sensor
Authors: Knauer A. , Kolbe T. , Einfeldt S. , Weyers M. , Kneissl M. , Zettler T. 
Published: November 2008

AbstractA high resolution curvature sensor was used for in‐situ monitoring of the strain state during the growth of the InGaN multiple‐quantum‐well (MQW) for near UV light emitting diodes (LEDs). The LED heterostructures were grown by metal‐organic vapor phase epitaxy. LEDs containing different Inx Al0.16Ga0.84–x N barrier layers were compared. The results were correlated with the external quantum efficiency (EQE) and the current induced shift of the emission wavelength of the LEDs. It was found that strain‐compensated or slightly compressively strained Inx Al0.16Ga0.84–x N barrier layers in the MQW, for which the net polarization in the InGaN quantum wells is close to zero, result in the highest EQE and in a stable emission wavelength independent of the drive current. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Recent progress in nonpolar LEDs as polarized light emitters
Authors: Masui Hisashi , Schmidt Mathew , Fellows Natalie , Yamada Hisashi , Iso Kenji , Speck James S. , Nakamura Shuji , DenBaars Steven P. 
Published: November 2008

AbstractThe present article provides an overview of developments in nonpolar‐oriented GaN‐based materials as polarized light emitters over the past 15 years. The strong interest in nonpolar materials emerged around 1996, but nonpolar‐oriented light‐emitting diodes were not demonstrated until 2004. The later technological key achievement was the commercialization of nonpolar‐oriented bulk GaN substrates; it is now feasible to discuss the electronic band structure of such high‐quality nonpolar GaN as well as device applications of polarized light emitters. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
A comparison of numerical solutions to the Eady frontogenesis problem
Authors: Cullen M. J. P. 
Published: November 2008

AbstractThe semi‐geostrophic solution to the Eady frontogenesis problem is believed to represent an asymptotic limit of the full Euler equations as the Rossby number tends to zero. This is investigated using numerical solutions. The exercise is non‐trivial because the semi‐geostrophic solution is discontinuous, and so may not be found as the limit of the Eulerian form of the equations. It is shown that solutions of the two‐dimensional compressible Euler equations converge to a singular limit with geostrophic balance in the cross‐front direction. The convergence is at the expected second‐order rate in Rossby number up to the formation of the discontinuity and at a first‐order rate for some time afterwards. Numerical robustness can be assured and the degree of convergence improved if a quasi‐monotone form of interpolation is used in the semi‐Lagrangian advection. Direct integrations of a semi‐geostrophic model using standard numerical methods require significant computational compromises, and give a somewhat smoothed version of this limit. © Crown Copyright 2008. Reproduced with the permission of HMSO. Published by John Wiley & Sons, Ltd.
Transition metal atoms on oxide supports density functional calculations
Authors: Halim W. S. Abdel , Shalabi A. S. , Soliman K. A. 
Published: November 2008

AbstractThe adsorption properties of Cu, Ag, Ni, and Pd atoms on O2−, F, and F+ sites of MgO, CaO, SrO, and BaO (001) surfaces have been studied by means of density functional calculations. The examined clusters were embedded in the simulated Coulomb fields that closely approximate the Madelung fields of the host surfaces. The adsorption properties have been analyzed with reference to the basicity and energy gap of the oxide support in addition to orbital interactions. While the free Ni d9s1 triplet ground state is preserved on adsorption on the O2− sites of MgO, CaO, and SrO surfaces, it is no longer preserved on the O2− site of BaO. For all adsorbates considered, adsorption is found to be stronger on F+ sites compared with regular O2− sites. While on the O2− site, Pd and Ni form the most stable complexes, on the F site, Pd and Cu form the most stable counterparts. On the F+ site, the single valence electron of Cu and Ag atoms couples with the unpaired electron of the vacancy forming a covalent bond. As a result, the adsorption energies of these atoms on the F+ site are stronger than those on the F and O2− sites. The adsorption properties correlate linearly with the basicity and energy gap of the oxide support in addition to orbital interactions. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Inequivalent electron densities derived from an approximate correlated ground‐state wave function using the Hiller–Sucher–Feinberg identity: Comparisons with quantum Monte Carlo densities for He and Ne atoms
Authors: Amovilli Claudio , March Norman H. 
Published: November 2008

AbstractThe Hiller–Sucher–Feinberg (HSF) identity is combined with the three‐parameter correlated wave function of Chandrasekhar in order to generate an alternative electron density ρ(r) for the He atom. This and the conventional “local” operator form of ρ(r) are then compared with a diffusion quantum Monte Carlo density. An exact limiting relation is also presented, via HSF identity, between the one‐particle density matrix and the pair density in a many‐electron atom, which transcends its Hartree–Fock counterpart and has no N‐representability difficulties. For the Ne atom, the accuracy of the semiempirical correlated electron density recently obtained by Cordero et al. (Phys. Rev. A 2007, 75, 052502) using fine‐tuning of Hartree–Fock theory was assessed by appealing to the ground‐state density from diffusion quantum Monte Carlo. The high accuracy of the Cordero et al. density was thereby confirmed. A HSF calculation on neon, with a correlated many‐body wave function as starting point, is a worthwhile future aim. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Computational study of TNT synthesis in solvated nitration reaction systems
Authors: Liu Min‐Hsien , Cheng Ken‐Fa , Chen Cheng , Hong Yaw‐Sun 
Published: November 2008

AbstractMononitrotoluene (MNT) was incorporated into solvated reaction systems and was subjected to subsequent nitration (electrophilic and free radical substitution) to obtain corresponding dinitrotoluene (DNT) and trinitrotoluene (TNT) products. In the electrophilic nitration system, the energy barrier of the reaction to produce o,p‐dinitrotoluene from p‐nitrotoluene was found to decrease from 62.7 to 14.7 kJ/mol to 9.2 kJ/mol in solventless, hydrated, and methanol‐solvated molecular reaction systems, respectively. Further nitration to produce TNT in related solventless and solvated systems also led to a stepwise decreasing trend in the required energy, from 297.6 to 118.6 kJ/mol to 42.8 kJ/mol. Comparative synthesis using ·NO2 as the nitrating reagent to obtain o,p‐DNT or TNT in the hydrated system shows a lower reaction energy barrier than that of the same reaction in the solventless system. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Theoretical studies on structures and electronic spectra of linear carbon chains C2nH+ (n = 1−5)
Authors: Zhang Jinglai , Li Yonghong , Li Junfeng , Chen Xing , Cao Zexing 
Published: November 2008

AbstractThe density functional theory (DFT) and the complete active space self‐consistent‐field (CASSCF) method have been used for full geometry optimization of carbon chains C2nH+ (n = 1–5) in their ground states and selected excited states, respectively. Calculations show that C2nH+ (n = 1–5) have stable linear structures with the ground state of X3Π for C2H+ or X3Σ− for other species. The excited‐state properties of C2nH+ have been investigated by the multiconfigurational second‐order perturbation theory (CASPT2), and predicted vertical excitation energies show good agreement with the available experimental values. On the basis of our calculations, the unsolved observed bands in previous experiments have been interpreted. CASSCF/CASPT2 calculations also have been used to explore the vertical emission energy of selected low‐lying states in C2nH+ (n = 1–5). Present results indicate that the predicted vertical excitation and emission energies of C2nH+ have similar size dependences, and they gradually decrease as the chain size increases. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Structural and optical characterization of thermally evaporated cadmium sulfide thin films
Authors: Derin H. , Kantarlı K. 
Published: November 2008

AbstractThe article reports the structural and optical properties of vacuum‐evaporated cadmium sulfide (CdS) films with different thicknesses at room temperature. The structural investigations performed by means of X‐ray diffraction (XRD) technique have showed that all the films have the zinc‐blende structure, a face‐centered cubic form with lattice constants a = b = c = 5.82 Å and point group F43m. Crystallite sizes calculated from Scherrer relation are in the range of 173–345 Å. So far, because the optical parameters of the metastable cubic CdS have not been so well known, we apply spectroscopic ellipsometry to determine the thickness, optical constants and energy band gap of CdS thin film deposited by thermal evaporation onto opaque gold substrate, a perfect reflectivity and inert metal. As shown the measured spectral behavior of the optical constants and the band gap value of CdS thin film are in agreement with those obtained by the reflectance and transmittance methods. The energy band gap of CdS thin film determined from the spectral behavior of the absorption coefficient is about 2.46 eV. Copyright © 2008 John Wiley & Sons, Ltd.
A passivity‐based control of Euler‐Lagrange systems with a non‐quadratic Lagrangian
Authors: Jungnickel U. , Kielau G. , Maißer P. , Müller A. 
Published: November 2008

AbstractIn this paper, the classical augmented PD control method is extended to a passivity‐based control of Euler‐Lagrange systems with a non‐quadratic Lagrangian. It is assumed that the systems are fully actuated. The problem is treated with two geometrically different approaches. The first approach is dealing with state space control in the configuration space by introducing the kinetic energy via the Legendre transformation of the kinetic co‐energy. The second approach considers the system's dynamics in the event space endowed with a Finsler metric based on the kinetic co‐energy. It is shown that the control laws of both approaches achieve uniformly asymptotically stable trajectory tracking.
On Airy functions and stresses in nonisotropic heterogeneous 2d‐elasticity
Authors: Kulikov A. , Nazarov S.A. , Sweers G. 
Published: November 2008

AbstractProblems in elasticity are described by relations between the displacement field u, the strain or deformation tensor ε, and the stress tensor σ. In 2D elasticity and if volume forces are absent, one may also consider an elastic potential. We explain these settings for a domain Ω with finitely many holes. On such domains the problem for the displacement and the potential problem are not necessarily equivalent. We will also recall the relation between these quantities. We conclude the paper with the potential setting for some specific problems in semi‐periodic domains with infinite many holes. Also the setting for non‐smooth domains is addressed.
Intakes of total fat, saturated, monounsaturated and polyunsaturated fatty acids in Irish children, teenagers and adults
Authors: Joyce Triona , Wallace Alison J , McCarthy Sinead N , Gibney Michael J 
Published: November 2008

AbstractRecommendations limiting the intake of total fat, SFA, MUFA and PUFA have been established in several countries with the aim of reducing the risk of chronic diseases such as CVD. Studies have shown that intakes of total fat and SFA are above desired recommended intake levels across a wide range of age and sex groups. In addition, intakes of PUFA and MUFA are often reported to be less than the desired recommended intake levels. The aims of the present paper are to provide the first data on estimates of current intakes and main food sources of SFA, MUFA and PUFA in Irish children (aged 5–12 years), teenagers (aged 13–17 years) and adults (aged 18–64 years) and to analyse compliance with current dietary recommendations. Data for this analysis were based on the North/South Ireland Food Consumption Survey (n1379, 18–64 years), the National Children’s Food Survey (n594, 5–12 years) and the National Teen Food Survey (n441, 13–17 years). Results showed that SFA intakes in Irish children, teenagers and adults are high, with only 6 % of children, 11 % of teenagers and 21 % of adults in compliance with the recommended daily intake. The main food groups that contributed to SFA intakes were whole milk; fresh meat; meat products; biscuits, cakes, buns and pastries; and sugars, confectionery and preserves.
Maternal fish and other seafood intakes during pregnancy and child neurodevelopment at age 4 years
Authors: Mendez Michelle A , Torrent Maties , Julvez Jordi , Ribas-Fitó Nuria , Kogevinas Manolis , Sunyer Jordi 
Published: November 2008

AbstractObjectiveTo analyse the relationship between maternal intakes of fish and other seafood during pregnancy and child neurodevelopment at age 4 years. Although pregnant women are advised to limit seafood intakes because of possible neurotoxin contamination, several studies suggest that overall maternal seafood intakes are associated with improved child neurodevelopment, perhaps because of higher DHA intakes.DesignThe study uses data from a prospective birth cohort study. Maternal seafood intakes were assessed using a semi-quantitative FFQ administered shortly after delivery. Multivariate linear regression was used to estimate associations between seafood consumption and scores on the McCarthy Scales of Children’s Abilities (MCSA). Analyses were stratified by breast-feeding duration as breast milk is a source of DHA during the postnatal phase of the brain growth spurt.SettingMenorca, Spain, 1997–2001.SubjectsFull-term children (n392) with data on maternal diet in pregnancy, breast-feeding duration and neurodevelopment at age 4 years.ResultsAmong children breast-fed for <6 months, maternal fish intakes of >2–3 times/week were associated with significantly higher scores on several MCSA subscales compared with intakes ≤1 time/week. There was no association among children breast-fed for longer periods. Maternal intakes of other seafood (shellfish/squid) were, however, inversely associated with scores on several subscales, regardless of breast-feeding duration.ConclusionsThe study suggests that moderately high intakes of fish, but not other seafood, during pregnancy may be beneficial for neurodevelopment among children breast-fed for <6 months. Further research in other populations with high seafood intakes and data on additional potential confounders are needed to confirm this finding.
Prioritizing risk pathways: a novel association approach to searching for disease pathways fusing SNPs and pathways
Authors: Chen Lina , Zhang Liangcai , Zhao Yan , Xu Liangde , Shang Yukui , Wang Qian , Li Wan , Wang Hong , Li Xia 
Published: November 2008

Abstract
Motivation: Complex diseases are generally thought to be under the influence of one or more mutated risk genes as well as genetic and environmental factors. Many traditional methods have been developed to identify susceptibility genes assuming a single-gene disease model (‘single-locus methods’). Pathway-based approaches, combined with traditional methods, consider the joint effects of genetic factor and biologic network context. With the accumulation of high-throughput SNP datasets and human biologic pathways, it becomes feasible to search for risk pathways associated with complex diseases using bioinformatics methods. By analyzing the contribution of genetic factor and biologic network context in KEGG (Kyoto Encyclopedia of Genes and Genomes) pathways, we proposed an approach to prioritize risk pathways for complex diseases: Prioritizing Risk Pathways fusing SNPs and pathways (PRP). A risk-scoring (RS) measurement was used to prioritize risk biologic pathways. This could help to demonstrate the pathogenesis of complex diseases from a new perspective and provide new hypotheses. We introduced this approach to five complex diseases and found that these five diseases not only share common risk pathways, but also have their specific risk pathways, which is verified by literature retrieval.
Availability: Genotype frequencies of five case–control samples were downloaded from the WTCCC online system and the address is https://www.wtccc.org.uk/info/access_to_data_samples.shtml
Contact: chenlina@ems.hrbmu.edu.cn; lixia@hrbmu.edu.cn
Supplementary information: Supplementary data are available at Bioinformatics online.
Robotic Technology—Probably a Safe Tool for Development of Completely Endoscopic Coronary Revascularization Procedures
Authors: Bonatti Johannes , Schachner Thomas , Bonaros Nikolaos , Rützler Elisabeth , Weidinger Felix , Schistek Roland , Feuchtner Gudrun , Friedrich Guy , Pachinger Otmar , Laufer Günther 
Published: November 2008

Background Totally endoscopic coronary artery bypass grafting (TECAB) requires telemanipulation technologies because attempts using conventional thoracoscopic instrumentation have completely failed. These complex operations require individual and team learning curves and necessitate a stepwise approach. The aim of this study is to assess risk adjusted outcome in robotically assisted coronary artery bypass grafting (CABG) after the first 6 years of application. Methods From 2001 to 2007, 177 CABG procedures were performed using the da Vinci system. A low risk patient population [age 59 (31–76) years, EuroSCORE 1 (0–7)] was treated. The following procedures were carried out: endoscopic internal mammary artery takedown in minimally invasive direct coronary artery bypass, Off-pump coronary artery bypass, and CABG (n = 26); robotic suturing of left internal mammary artery to left anterior descending artery anastomoses through sternotomy (n = 32); TECAB on the arrested heart (n = 108); TECAB on the beating heart (n = 11). Results There was no hospital mortality, and cumulative risk adjusted mortality plots showed that 2.76 predicted events did not occur. Given 177 event free procedures Clopper Pearson estimations revealed a 95% confidence interval between 0.0% and 2.3% for perioperative mortality. Conclusions Introduction of robotic TECAB grafting appears to meet current CABG safety standards. Initial application in low risk patients and a stepwise approach towards completely endoscopic versions of the operation are worthwhile. Despite a high grade of innovation and despite learning curves, perioperative mortality may be lower than predicted.
Surgical Feasibility of the Injection of Fibrin Sealant in Cardiac Fat Pads to Reduce the Incidence of Postoperative Atrial Fibrillation after Coronary Artery Bypass Grafting or Valve Surgery: A Pilot Study
Authors: Chryssagis Konstantinos , Klügl Stefan , Liangos Aris , Gutleben Klaus J. , Brachmann Johannes , Diegeler Anno 
Published: November 2008

Objective Atrial fibrillation (AF) is the most common complication following coronary artery bypass grafting or valve surgery. The autonomic nervous system is an important determinant in the development of AF. We have assessed the role of injection of fibrin sealant (FS) as a method to modify conduction in the fad pads, to mimic temporary denervation and to reduce the incidence of postoperative AF in patients undergoing coronary artery bypass grafting or valve surgery. Patients and Methods Twenty eligible patients who underwent coronary bypass grafting or aortic valve surgery in our Institution were included in this pilot – study. Detection of AF after surgical intervention was based on patient symptomatology and on daily electrocardiograms obtained on all patients. Telemetry was used in all patients for the entire hospitalization period. Results 20% of the studied population (n = 4) developed postoperative AF. At the time of discharge one patient (5%) had persistent AF. Postoperative mortality was 5% (n = 1) and not cardiac related. None of the patients required permanent pacemaker implantation. Conclusions This first human study of FS injected into the anterior fad pads following low to moderate risk open heart surgery shows, that this procedure is safe and feasible. Moreover, CM −1 injection appears to reduce the need for postoperative intervention and/or treatment of AF by diminishing its incidence.