bluuebunny/crossref_metadata_2025_split huggingface dataset:
Electronic properties of interfaces and defects from many‐body perturbation theory: Recent developments and applications
Authors: Giantomassi M. , Stankovski M. , Shaltaf R. , Grüning M. , Bruneval F. , Rinke P. , Rignanese G.‐M. 
Published: June 2010

AbstractWe review some recent developments in many‐body perturbation theory (MBPT) calculations that have enabled the study of interfaces and defects. Starting from the theoretical basis of MBPT, Hedin's equations are presented, leading to the GW and GWΓ approximations. We introduce the perturbative approach, that is the one most commonly used for obtaining quasiparticle (QP) energies. The practical strategy presented for dealing with the frequency dependence of the self‐energy operator is based on either plasmon‐pole models (PPM) or the contour deformation technique, with the latter being more accurate. We also discuss the extrapolar method for reducing the number of unoccupied states which need to be included explicitly in the calculations. The use of the PAW method in the framework of MBPT is also described. Finally, results which have been obtained using MBPT for band offsets at interfaces and for defects are presented, with emphasis on the main difficulties and caveats.magnified image
Schematic representation of the QP corrections (marked with δ) to the band edges (Ev and Ec) and a defect level (Ed) for a Si/SiO2 interface (Si and O atoms are represented in blue and red, respectively, in the ball‐and‐stick model) with an oxygen vacancy leading to a Si–Si bond (the Si atoms involved in this bond are colored light blue).
TiO2 nanotubes grown in different organic electrolytes: Two‐size self‐organization, single vs. double‐walled tubes, and giant diameters
Authors: Albu Sergiu P. , Schmuki Patrik 
Published: June 2010

AbstractAnodic, self‐organized TiO2 nanotubes were grown in different organic, fluoride ion containing electrolytes. The present work reports on a number of fundamental differences in tube morphology and composition, if nanotube layers are grown in either ethylene glycol, diethylene glycol, and dimethyl sulfoxide based electrolytes.magnified image(© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Quantum chemistry study on the mechanism of the reaction between ozone and 2,3,7,8‐TCDD
Authors: Wen Zhengcheng , Wang Zhihua , Xu Jiangrong , Zhou Junhu , Cen Kefa 
Published: June 2010

AbstractDespite of its fundamental importance, the mechanism of the reaction between ozone and dioxins are still lack detailed investigation so far. It is well‐known that quantum chemical calculation is a well‐established method for investigating chemical reactions. In this article, quantum chemical calculation was employed to investigate the mechanism of the reaction between ozone and dioxins, as exemplified by 2,3,7,8‐TCDD. The theoretical study showed that, 2,3,7,8‐TCDD was gradually destructed by ozone via six cleavages of the CC bonds. All the six cleavages of the CC bonds were calculated and discussed in detail based on the theoretical calculations by the UB3LYP/6‐31G(d) method. At the same time, the energies of stationary points along the reaction process were calculated by the UMP2/6‐311g(d,p)//UB3LYP/6‐31G(d) method and the activation energy was obtained. The obtained activation energy was 12.25 kcal/mol, which was lower than that of the reaction between benzene and O3(16.64 kcal/mol). This indicated that, by comparison with benzene, 2,3,7,8‐TCDD could be more efficiently destructed by O3. The reason for this result was also discussed. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Ab initio calculations of the geometry and polarizabilities of bisphenyls having aliphatic substituents
Authors: Sulatha M. S. , Natarajan U. 
Published: June 2010

AbstractAb initio geometry optimization and polarizability calculations of a series of bisphenyls, which are the model compounds of chemically different polycarbonates using HF/6‐31G and 6‐31G** basis sets are presented. Calculated absolute value of the conformationally averaged optical anisotropy (〈γ2〉) of diphenyl propane, a model analog of bisphenol A polycarbonate, is higher than the corresponding experimental value in the dilute solution phase. The calculations have reproduced the relative trend in the optical anisotropy for the different bisphenyl model compounds in a manner similar to those using semiclassical approach, by incorporation of the condensed phase polarizabilities and quantum chemically calculated geometry structure into the valence optical scheme. Individual contributions to the gas phase polarizability and optical anisotropy of the model compounds for various dihedral conformers, because of the presence of different aliphatic chemical groups, are correctly predicted by the calculations here. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Nuclear fukui functions and the deformed atoms in molecules representation of the electron density: Application to gas‐Phase RDX (hexahydro‐1,3,5‐trinitro‐1,3,5‐ triazine) electronic structure and decomposition
Authors: Moraes Tatiana F. , Borges Itamar 
Published: June 2010

AbstractThe electronic structure and the onset of decomposition processes of the four conformers of the RDX molecule were studied through the density functional theory (DFT) along with the B3LYP functional and the 6‐311+G(2d,p) Gaussian basis set. The computed DFT electron density was decomposed into atomic contributions using the deformed atoms in molecules (DAM) method, which allowed us to identify regions of electron accumulation and electron depletion of each conformer. The nuclear Fukui functions nuclear stiffness and nuclear reactivity index were then calculated. Both functions are atomic vectors, intrinsic molecular properties, which provide information for the onset of the fragmentation process, were further discussed through the analysis of the DAM electron density. The computed, decomposed electronic structures indicate that equatorial (E) NO2 (nitro) groups are less bulky than axial (A) groups, with the former contributing more than the latter to the increase of the ring delocalized electrons and, therefore, to the lower stability of conformers with more E groups. Concerning the decomposition, the RDX NNO2 bond cleavage is the most probable process for the AAA, AEE, and EEE conformers, while for the AAE conformer, HONO elimination is favored in partial agreement with previous study. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Generalized Jensen divergence analysis of atomic electron densities in conjugated spaces
Authors: Angulo J. C. , López‐Rosa S. , Antolín J. , Esquivel R. O. 
Published: June 2010

AbstractSeveral measures of divergence have been used in the past to quantify the dissimilarity between two or more one‐particle atomic densities. The advantages and difficulties of them to capture the differences among different atomic systems in the position and momentum spaces are studied. One of these measures, the Jensen‐Shannon divergence, is generalized giving rise to a one‐parameter divergence, the Jensen‐Rényi divergence, here proposed for a deep study of atomic systems, improving the above previous results. The versatility and power of this divergence is applied to compare different neutral atoms, their composing subshells and each of those atomic densities computed within different models. The parameter of the Jensen‐Rényi Divergence allows also to emphasize the study in relevant specific regions of both conjugated spaces. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
A computational study of aluminum phosphide nanotubes
Authors: Mirzaei Maryam , Mirzaei Mahmoud 
Published: June 2010

AbstractElectronic structures of two representative zigzag and armchair models of aluminum phosphide nanotube (AlPNT) were investigated by density functional theory calculations. The structures were optimized and the bond lengths, tip diameters, band gaps, and dipole moments were calculated. Moreover, the quadrupole coupling constants (CQ) were calculated for the Al‐27 atoms of the optimized structures. The same values of AlP bond lengths were calculated for both models. The larger value of band gap of armchair model than the zigzag model indicated the stronger dielectric property for the former model. The values of CQ(27Al) were the largest for the Al atoms placed at the tips of both zigzag and armchair AlPNT than other Al atoms, which could reveal dominant role of the Al atoms placed at the tips of nanotube in determining the electronic properties of the AlPNT. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Improving the software development for multiple projects by applying a platform strategy for mechatronic systems
Authors: Bachmann Volver , Messnarz Richard 
Published: June 2010

SUMMARYAlmost 25 years ago the first electronic control units were introduced in the market and since then, a new field in engineering called mechatronics was built for the first time in the late 1980s. Since then the complexity has increased continuously doubling the lines of code in control units roughly every five years. In order to handle this complexity new processes were developed for the software development to be able to maintain the quality leading to a new European Standard ISO 15504 (SPICE). About five years ago, after it became more and more obvious that looking at software processes alone was not enough any more, the standard had to be increased to the whole system (or product). This involved the complete mechanic and electronic development. The amount of documentation has come to such a point that is not acceptable for development departments anymore. Therefore it is time to think about not only re‐use in product development and testing results but also in documentation and process development results. Copyright © 2010 John Wiley & Sons, Ltd.
Organizational cooperation for cultural heritage—A viable systems approach
Authors: Runardotter Mari 
Published: June 2010

AbstractThis paper provides a good example of organizing in order to establish cooperation and responsibility for digital preservation. This is explored in relation to the Viable System Model (VSM) with accompanying theories, and builds on empirical material from a Swedish governmental authority. The VSM is used to reach understandings of the authority's situation, with focus on the VSM theories around responsibility and cooperation. I have found that digital preservation work is facilitatede.g. when one department deals with one preservation process (collect, preserve or make accessible), personnel have a holistic perspective on the authority and communication and coordination channels are established. I additionally have found that the VSM focus on processes and functions is advantageous since this clarifies what is actually done, as well as who among personnel is doing what. In turn, this helps to clarify who should be responsible for what, and also where cooperation is essential. Copyright © 2010 John Wiley & Sons, Ltd.
The Lewis Acid‐Catalyzed Synthesis of Hyperbranched Oligo(glycerol–diacid)s in Aprotic Polar Media
Authors: Wyatt Victor T. , Strahan Gary D. , Nuñez Alberto 
Published: June 2010

AbstractThe Lewis acid, titanium (IV) butoxide [15% (w/w; catalyst/reactants)], was used to catalyze the condensation of 0.05 mol glycerol with 0.10 mol of succinic acid, glutaric acid, and azelaic acid to produce oligomers. The reactions were refluxed in dilute solutions of dimethylsulfoxide (DMSO) or dimethylformamide (DMF) for 24 h. The oligomers were obtained, on average, in 84% yield and were soluble in polar organic solvents. Analysis by gel permeation chromatography determined that the oligomers had a number of average molecular weights (Mn) ranging from 2,118 to 3,245 g/mol, with degrees of polymerization (DOP) ranging from 12.2 to 13.4 repeat units. The oligomers had low polydispersities (Mw/Mn) that averaged ≈1.33. Degrees of branching were determined by one‐dimensional and two‐dimensional 1H NMR and 13C NMR and varied from 25 to 80%. Like Mn and the DOP values, the degrees of branching were dependent on the aliphatic chain length of the diacid. MALDI‐TOF mass spectrometry was used to detect ionated species that were unique to branched molecules. It was also used to validate NMR studies that suggested that some diacids were terminated with dimethylamine, generated from the hydrolysis of DMF, by as much as 36%.
Antioxidative Properties of Ascorbic Acid and Acyl Ascorbates in ML/W Emulsion
Authors: Watanabe Yoshiyuki , Nakanishi Hirofumi , Goto Natsuki , Otsuka Kyosuke , Kimura Toru , Adachi Shuji 
Published: June 2010

AbstractOctanoyl, dodecanoyl and hexadecanoyl ascorbates were synthesized by the condensation of ascorbic acid and the corresponding fatty acids in acetone using an immobilized lipase from Candida antarctica. The oxidation process of methyl linoleate (ML) as an oil droplet in the ML/W emulsion with ascorbic acid or acyl ascorbate was measured at 40 °C, and their antioxidative properties were examined. Hydrophilic proxidant, AAPH, or lipophilic proxidant, AMVN, was added to the water or oil phase to investigate the properties, and the kinetic parameters for the oxidation expressed by the Weibull equation were evaluated. It was suggested that most of the ascorbic acid molecules in the emulsion would be present in the water phase due to its high hydrophilicity and suppress the AAPH‐induced oxidation on the interface between the water and oil phases. Dodecanoyl and hexadecanoyl ascorbates would be dissolved in the oil phase and contribute to the suppression of the oxidation in the oil phase rather than on the interface. Octanoyl ascorbate with a HLB number of 11.8 would be in both phases. Regardless of the presence and type of the ascorbate, the rate constant, k, of the Weibull equation decreased as the pH of the water phase increased.
Emergency department diagnosis of massive pleural effusion causing right ventricular diastolic collapse using bedside ultrasonography
Authors: Riley David C. , Thayil Cini , Anthony David R. 
Published: June 2010

Abstract

Introduction
A 75-year-old man with a 150-pack-year smoking history presented to the emergency department with progressively worsening shortness of breath, dyspnea on exertion, cough with white sputum and right-sided chest pain with right shoulder radiation for 1 week. Chest X-ray and bedside ultrasonography revealed a massive pleural effusion. Bedside subcostal ultrasound examination of the heart showed diastolic collapse of the right ventricle, a tamponade-like picture, that corrected after thoracentesis and pleural fluid removal.

Conclusion
Bedside emergency department ultrasonography was used to assist in the diagnosis of massive pleural effusion causing right ventricular diastolic collapse.
The impact of macroeconomic uncertainty on non‐financial firms' demand for liquidity: A note
Authors: Dai Jie 
Published: June 2010

AbstractIn an influential article, Baum et al. (2006) proposed a novel approach to dealing with uncertainty through conditional variability, as reflected in their Eq. (C.6) of the article. This crucial result in their Eq. (C.6) is, however, incorrect. In this Note, I provide a derivation for the correct result and perform numerical evaluations.
Efficacy of combined treatment with albendazole and baicalein against eosinophilic meningitis induced by Angiostrongylus cantonensis in mice
Authors: He Han-Jiang , Lv Zhi-Yue , Li Zheng-Yu , Zhang Li-Yan , Liao Qi , Zheng Huan-Qin , Su Wei-Yang , Rao Shao-Qi , Yu Xin-Bing , Wu Zhong-Dao 
Published: June 2010

AbstractAngiostrongylus cantonensis infection causes eosinophilic meningitis in humans. Baicalein is a flavonoid originally isolated from the roots of Scutellaria baicalensis Georgi. In this study we evaluated the efficacy of the combination of albendazole and baicalein for treating eosinophilic meningitis in BALB/c mice. Therapeutic efficacy included the survival time, body weight, neurological function, leucocyte and eosinophil counts, eotaxin concentration, matrix metalloproteinase-9 (MMP-9) activity, larval recovery and histopathological examination. The results showed that the combination of albendazole and baicalein was more effective than either drug administered singly. Combination therapy increased the survival time, decreased body weight loss, neurological dysfunction, leucocyte response, eotaxin concentration and MMP-9 activity. Our results suggest that the combination of albendazole and baicalein may exhibit synergistic beneficial effects in the treatment of eosinophilic meningitis induced by A. cantonensis.
Premchand and the Moral Economy of Peasantry in Colonial North India
Authors: UPADHYAY SHASHI BHUSHAN 
Published: June 2010

AbstractThis paper argues that the concept of moral economy, formulated by E.P. Thompson and developed in Asian contexts by James Scott and Paul Greenough can be usefully employed to analyse the peasant narratives of Premchand, one of the greatest writers in Hindi-Urdu literatures. But such an application is possible only if the concept is expanded further. In Premchand's works related to peasantry we find several ideological currents. However, the idea of peasantry's own cultural resources in opposition to other social groups appears to be predominant in his later works. There is a sense of centrality of peasant culture which Premchand and some others among the Hindi literary intelligentsia came to acquire, and deployed for various purposes—against colonial regime, against the products of colonial modernity (e.g., factories, English schools, courts, medical profession), against the new urban middle classes and their culture, against urbanism as a whole and, sometimes, even against the Congress, the representative of organized nationalism. Distinct from both the everyday forms of resistance and open rebellion, Premchand visualizes a comprehensive peasant paradigm in opposition to colonialism, and urban middle-class perspectives.
Comorbidity: A network perspective
Authors: Cramer Angélique O. J. , Waldorp Lourens J. , van der Maas Han L. J. , Borsboom Denny 
Published: June 2010

AbstractThe pivotal problem of comorbidity research lies in the psychometric foundation it rests on, that is,latent variable theory, in which a mental disorder is viewed as a latent variable thatcausesa constellation of symptoms. From this perspective, comorbidity is a (bi)directional relationship between multiple latent variables. We argue that such a latent variable perspective encounters serious problems in the study of comorbidity, and offer a radically different conceptualization in terms of anetwork approach, where comorbidity is hypothesized to arise from direct relations between symptoms of multiple disorders. We propose a method to visualize comorbidity networks and, based on an empirical network for major depression and generalized anxiety, we argue that this approach generates realistic hypotheses about pathways to comorbidity, overlapping symptoms, and diagnostic boundaries, that are not naturally accommodated by latent variable models: Some pathways to comorbidity through thesymptom spaceare more likely than others; those pathways generally have the same direction (i.e., from symptoms of one disorder to symptoms of the other); overlapping symptoms play an important role in comorbidity; and boundaries between diagnostic categories are necessarily fuzzy.
Parsimony and the triple-system model of concepts
Authors: Zaki Safa , Cruz Joe 
Published: June 2010

AbstractMachery's dismissive position on parsimony requires that we examine especially carefully the data he provides as evidence for his complex triple-system account. We use the prototype-exemplar debate as an example of empirical findings which may not, in fact, support a multiple-systems account. We discuss the importance of considering complexity in scientific theory.
Comorbidity: The case of developmental psychopathology
Authors: Rothenberger Aribert , Banaschewski Tobias , Becker Andreas , Roessner Veit 
Published: June 2010

AbstractIn developmental psychopathology, differentiating between the coexistence and the clinical entity of two problem areas is of utmost importance. So far, logistic regression analysis has already provided helpful answers, as shown in studies on comorbidity of tic disorders. While the concept of bridging symptoms may be investigated adequately by both logistic regression and the network approach, the former (latent variable) seems to be of advantage with regard to the problems of multiple comorbidities and development.
Symptom networks and psychiatric categories
Authors: Haslam Nick 
Published: June 2010

AbstractThe network approach to psychiatric phenomena has the potential to clarify and enhance psychiatric diagnosis and classification. However, its generally well-justified anti-essentialism views psychiatric disorders as invariably fuzzy and arbitrary, and overlooks the likelihood that the domain includes some latent categories. Network models misrepresent these categories, and fail to recognize that some comorbidity may represent valid co-occurrence of discrete conditions.
Latent variable models are network models
Authors: Molenaar Peter C. M. 
Published: June 2010

AbstractCramer et al. present an original and interesting network perspective on comorbidity and contrast this perspective with a more traditional interpretation of comorbidity in terms of latent variable theory. My commentary focuses on the relationship between the two perspectives; that is, it aims to qualify the presumed contrast between interpretations in terms of networks and latent variables.
The importance of modeling comorbidity using an intra-individual, time-series approach
Authors: Tzur-Bitan Dana , Meiran Nachshon , Shahar Golan 
Published: June 2010

AbstractWe suggest that the network approach to comorbidity (Cramer et al.) is best examined by using longitudinal, multi-measurement, intra-individual data. Employment of time-series analysis to the examination of the generalized anxiety disorder and major depressive disorder comorbidity enables a detailed appreciation of fluctuations and causal trajectories in terms of both symptoms and cognitive vulnerability.
Networks as complex dynamic systems: Applications to clinical and developmental psychology and psychopathology
Authors: van Geert Paul L. C. , Steenbeek Henderien W. 
Published: June 2010

AbstractCramer et al.'s article is an example of the fruitful application of complex dynamic systems theory. We extend their approach with examples from our own work on development and developmental psychopathology and address three issues: (1) the level of aggregation of the network, (2) the required research methodology, and (3) the clinical and educational application of dynamic network thinking.