bluuebunny/crossref_metadata_2025_split huggingface dataset:
Variability of In-Reactor Diametral Deformation for Zr-2.5Nb Pressure Tubing
Authors: Griffiths M , Davies WG , Causey AR , Moan GD , Holt RA , Aldridge SA 
Published: September 2009

The diametral expansion of pressure tubes in CANDU™ reactors due to irradiation creep and growth is an important property that may limit the useful life of the tubes. Measurements accumulated over many years have shown that there is considerable variability in diametral strain rates between tubes. There is also considerable variability in the creep and growth response as a function of axial location, which is due to axial variations in operating temperature and flux, and to a gradual change in grain structure and crystallographic texture from one end of the tube to the other. The net effect is that pressure tubes tend to deform at a faster rate when the back end of the tube (i.e., the end leaving the extrusion press last) is installed at the fuel-channel outlet. The primary cause of the difference in microstructure along a given tube is the temperature change during the extrusion process. This end-to-end variation itself varies from tube to tube, due to variations in extrusion conditions from one extrusion run to the next, and also due to variations in ingot chemistry and billet processing.
A semiempirical predictive model has been developed previously to represent the irradiation creep and growth behavior of a generic pressure tube, with a standardized microstructure, as a function of temperature and neutron flux. The diametral strain data from one hundred and twenty-five Zr-2.5Nb pressure tubes have been compared with the model. Deviations from predicted behavior have been correlated with the available microstructure, chemistry, and manufacturing data. Apart from obvious microstructural dependencies of diametral strain, such as the relationship with texture, grain structure is also a significant parameter that varies considerably from tube to tube and correlates strongly with diametral strain. The textures and grain structures, themselves, are related to manufacturing conditions (billet processing, extrusion pressures, temperatures, and soak times) and also, to some extent, on the impurity content of the material (due to the modifying effects on the Zr-Nb phase diagram).
Predictive Characteristics of Diabetes-Associated Autoantibodies Among Children With HLA-Conferred Disease Susceptibility in the General Population
Authors: Siljander Heli T.A. , Simell Satu , Hekkala Anne , Lähde Jyrki , Simell Tuula , Vähäsalo Paula , Veijola Riitta , Ilonen Jorma , Simell Olli , Knip Mikael 
Published: September 2009

OBJECTIVE
As data on the predictive characteristics of diabetes-associated autoantibodies for type 1 diabetes in the general population are scarce, we assessed the predictive performance of islet cell autoantibodies (ICAs) in combination with autoantibodies against insulin (IAAs), autoantibodies against GAD, and/or islet antigen 2 for type 1 diabetes in children with HLA-defined disease predisposition recruited from the general population.

RESEARCH DESIGN AND METHODS
We observed 7,410 children from birth (median 9.2 years) for β-cell autoimmunity and diabetes. If a child developed ICA positivity or diabetes, the three other antibodies were measured in all samples available from that individual. Persistent autoantibody positivity was defined as continued positivity in at least two sequential samples including the last available sample.

RESULTS
Pre-diabetic ICA positivity was observed in 1,173 subjects (15.8%), 155 of whom developed type 1 diabetes. With ICA screening, 86% of 180 progressors (median age at diagnosis 5.0 years) were identified. Positivity for four antibodies was associated with the highest disease sensitivity (54.4%) and negative predictive values (98.3%) and the lowest negative likelihood ratio (0.5). The combination of persistent ICA and IAA positivity resulted in the highest positive predictive value (91.7%), positive likelihood ratio (441.8), cumulative disease risk (100%), and specificity (100%). Young age at seroconversion, high ICA level, multipositivity, and persistent positivity for IAA were significant risk markers for type 1 diabetes.

CONCLUSIONS
Within the general population, the combination of HLA and autoantibody screening resulted in disease risks that are likely to be as high as those reported among autoantibody-positive siblings of children with type 1 diabetes.
Nyai Roro Kidul in Puger : Local Applications of a Myth
Authors: Wessing Robert 
Published: September 2009

Robert Wessing
This paper explores the position of Nyai Roro Kidul in the local pantheon of ancestral and other spirits in the fishing village of Puger on the south coast of East Java. It notes how the spirit queen serves as an explanation of the perils faced by fishers in the dangerous Indian Ocean currents and her connection with various aspects of their daily lives. The paper also maps specific locations of spirits within Puger, sorting them into those associated with the village and those belonging with Nyai Roro Kidul, defining a boundary across which interaction between these two domains takes place. Finally the offers brought to the spirit queen are looked at in terms of how these return to her some of the prosperity she has given, by symbolically offering her the essence of the community itself.
Some Views of East Javanese Sorcery
Authors: Siegel James 
Published: September 2009

James Siegel
Coïncidant avec le fin du régime de Soeharto, une centaine de meurtres ont été commis dans le province de Java Est. Les victimes étaient accusées de sorcellerie. Voici un recueil de photographies de survivants, peut-être même de meurtriers et de leur environnement.
La Perse et le Monde malais. Échanges commerciaux et intellectuels
Authors: Guillot Claude 
Published: September 2009

Claude Guillot
This contribution aims at identifying the various fields - archaeology, arts, language, religion, and literature - where Persian culture, across the centuries, has been an obvious source of inspiration for Nusantarian civilisation. Its purpose is not to offer a comprehensive compilation of the available sources, but rather to expose the lines of force which have governed the contacts between those two cultural areas and which could constitute the main research axes for a much needed further analysis.
Comings and Goings [The iconography of departure and arrival on attic vases]
Authors: Shapiro H. A. 
Published: September 2009

Comings and Goings: The Iconography of Departure and Arrival on Attic Vases (pp. 113-126)
Cet article aborde une série de questions dans le domaine de l'interprétation des gestes sur les peintures de vases attiques. Une coupe de Brygos (Tarquinia RC 6846, ARV2 369, 4) est prise comme cas exemplaire pour poser le problème de la distinction entre scène d'arrivée et scène de départ. Contre l'interprétation, couramment admise, de R. Hampe, en faveur de Paris revenant chez ses parents après le Jugement, on défend l'idée que la scène doit montrer un départ (ce qui avait déjà été vu par plusieurs commentateurs du XIXème siècle). Des comparaisons avec d'autres vases à figures rouges permettent de montrer que les deux gestes principaux -une femme tendant les bras vers le cou d'un jeune homme, et une poignée de mains entre un homme adulte et un jeune- sont l'un et l'autre le signe certain d'un adieu, en particulier dans le cas de jeunes guerriers et de héros partant, comme Thésée, pour une mission périlleuse. On suggère que la scène pourrait représenter le départ de Thésée pour la Crète.
The Cup Bologna Pu 273: a reading
Authors: Sourvinou-Inwood Christiane 
Published: September 2009

The cupBoîogna PU273: a Reading (pp. 136-155)
Cet article consiste en une lecture détaillée et systématique des trois scènes représentées sur la coupe Bologna PU 273. Mon but est de reconstruire, dans la mesure du possible, les significations que ces images avaient aux yeux de leurs lecteurs contemporains. Elles représentaient des para- digmes mythologiques glorifiant Athènes et faisant allusion à la guerre Peloponnésienne; mais quand on les lit à travers les filtres que les lecteurs anciens partageaient avec le peintre on se rend compte qu'elles avaient aussi d'autres significations, plus complexes et ambivalentes; car elles articulaient aussi des perceptions qui, aux yeux athéniens, déconstruisaient -quoique d'une façon très partielle et très marginale- l'idéologie militaire patriotique dominante.
Aristophane et les femmes d'Athènes: réalité, fiction, théâtre [Note préliminaire]
Authors: Loraux Nicole 
Published: September 2009

Aristophane et les Femmes d'Athènes: Réalité, Fiction, Théâtre (pp. 119-130)
Réflexions de méthode sur un sujet qui a été beaucoup traité durant ces vingt dernières années, à la lumière des études sur la femme et les femmes grecques. Des abus du textualisme et de ceux du réalisme, dont, somme toute, il convient encore plus de se méfier. Nullement représentantes des classes moyennes comme on l'a trop souvent dit, les "femmes d'Athènes" sont une fiction ou une construction , marquée par une profonde ambivalence (trois exemples: les "femmes très chaudes" , les femmes sur le toit, les femmes et la guerre). De la nécessité, enfin, d'éviter les lectures psychologisantes pour traiter les "femmes d'Athènes" dans leur dimension théâtrale.
Lukians Podagra und die Beichtinschriften Kleinasiens
Authors: Petzl Georg 
Published: September 2009

Lukians Podagra und die Beichtinschriften Kleinasiens (pp. 131-145)
On connaît en Asie Mineure occidentale un groupe d'inscriptions grecques du IIème et IIIème s. apr. J.-C, appelées "confessions". Les stèles qui les portent étaient érigées dans de petits sanctuaires paysans, consacrés à des divinités locales. Celles-ci punissaient les personnes coupables d'un délit sacré, en les frappant de maladies (et même de mort). C'est ce que racontent les inscriptions; parce que, pour retrouver une bonne relation avec le dieu, il était nécessaire de faire connaître la faute, la punition et la reconnaissance, après la réconciliation. La petite parodie tragique "Podagra" de Lucien présente la "Goutte" comme une déesse suprême qui exige une obéissance absolue; il y a aussi une scène de confession publique. La pièce comporte certains traits et termes qui se retrouvent dans les inscriptions, comme le montre une analyse détaillée. L'auteur présente une conception religieuse qui a son origine dans l'Ancien Orient et qui est aussi à la base des confessions de l'Asie Mineure.
Erodoto, VI, 137 e la schiavitù minorile
Authors: Paradiso Annalisa 
Published: September 2009

Erodoto, VI, 137e la schiavitu minorile (pp. 21-27)
Dans Hérodote VI, 137, 3 ce sont les filles -et non pas les fils- des Athéniens qui allaient puiser l'eau à la source Ennéacrounos, car c'étaient elles que les Pélasges violaient. Te kaî toùspaîdas est donc à rayer, rien que pour des raisons grammaticales, mais pas du tout historiques. Chercher l'eau n'était pas un travail réservé aux femmes: des témoignages iconographiques nous montrent qu'il était pratiqué aussi par des adolescents.
De la poésie chorale au stasimon tragique [Pragmatique de voix féminines]
Authors: Calame Claude 
Published: September 2009

De la poésie chorale au stasimon tragique (pp. 1 8 1 -203)
Transférées sur la scène attique et insérées dans l'intrigue narrative qui y est dramatisée, les formes de la poésie chorale traditionnelle acquièrent dans le théâtre tragique des fonctions nouvelles tout en maintenant leur dimension pragmatique forte. Une analyse comparative d'un Parthénée de Pindare avec la parodos des Sept contre Thèbes d'Eschyle et avec le chant choral correspondant des Phéniciennes d'Euripide peut montrer qu'à côte de sa fonction rituelle et performative, la voix du chœur féminin de la tragédie classique peut assumer à la fois l'expression des émotions suscitées par l'action jouée sur la scène et un rôle herméneutique de commentaire de cette action. L'intervention chorale se situe ainsi, par mimésis interposée, entre intrigue scénique et réaction du public.
Les brocards de Loki et la toile d'Arachné
Authors: Mezzadri Bernard 
Published: September 2009

Les brocards de Loki et la toile d'Arachné (pp. 439-450)
Le nom suédois de l'araignée évoque celui du dieu Loki, le pernicieux meurtrier de Baldr. Plusieurs arguments plaident contre la thèse d'une simple coïncidence : non seulement le comportement cruel du trickster nordique s'accorde avec celui de l'insecte, mais ils possèdent le même type d'intelligence rusée, très comparable à la métis des Grecs et qui se cristallise dans les mailles du filet inventé par Loki ou de la toile que tissent les araignées. Plus singulière cependant est l'articulation dans les deux cultures de représentations a priori hétérogènes ; un animal habile à tendre des pièges ; une poésie satirique qui prend les dieux pour cibles de ses brocards. Le mythe d'Arachné les conjoint et permet ainsi de conforter l'hypothèse d'une liaison parallèle entre le railleur de la Lokasenna et l'araignée en pays Scandinave. La structure ainsi révélée éclaire peut-être aussi certains aspects de l'épisode des « Amours d'Ares et Aphrodite » dans l'Odyssée.
Phagocyte-specific S100A8/A9 Protein Levels During Disease Exacerbations and Infections in Systemic Lupus Erythematosus
Authors: SOYFOO MUHAMMAD S. , ROTH JOHANNES , VOGL THOMAS , POCHET ROLAND , DECAUX GUY 
Published: September 2009

Objective:S100A8 and S100A9 are calcium binding proteins of the S100 family highly expressed in neutrophils and monocytes. S100 proteins are novel ligands of TLR4 important in modulating inflammation. High levels of S100A8/A9 found in human inflammatory diseases are a marker of disease activity in rheumatoid arthritis (RA) and juvenile rheumatoid arthritis (JRA). We determined levels of S100A8/A9 in sera of patients with systemic lupus erythematosus (SLE) and analyzed their relation to clinical variables of disease activity.Methods.A group of 93 patients with SLE were studied over a period of 3 years, and 143 serum samples were analyzed. S100A8/A9 serum concentrations were determined by a sandwich ELISA. Sera from 10 primary Sjögren’s syndrome (pSS) patients and 50 healthy volunteers were used as controls. Correlations to SLEDAI, ANA, anti-dsDNA, WBC, CH50, C4, and CRP were made. In addition, infections were recorded in all SLE patients.Results.Serum levels of S100A8/A9 were significantly (p = 0.04) higher in SLE patients (1412 ± 664 ng/ml) versus healthy controls (339 ± 35 ng/ml) and pSS patients (400 ± 85 ng/ml). The only significant correlation (r = 0.219; p = 0.015) was found was between S100A8/A9 and SLEDAI. Further, SLE patients with concomitant infections had higher serum levels of S100A8/A9 (39300 ± 13375 ng/ml) than those without infections (1150 ± 422 ng/ml).Conclusion.Serum levels of S100A8/A9 are significantly raised in SLE versus pSS patients and healthy controls and can be correlated to a disease activity index. S100A8/A9 is a more relevant marker of infection in SLE patients.
Determining Transition States in Bioinorganic Reactions
Authors: Lundberg Marcus , Morokuma Keiji 
Published: September 2009

AbstractThis article summarizes basic aspects of time‐dependent density functional theory (TD‐DFT) and its applications in inorganic chemistry. Sections titled TD‐DFT and Spectroscopic Properties outline some of the theoretical formalism and explain how excitation energies can be obtained from TD‐DFT linear response theory. Common approximations in density functional theory (DFT) exchange‐correlation (XC) potentials that might have adverse effects on the accuracy of computed results are explained. Sections titled Benchmark Data and Some Case Studies discuss a number of case studies, with emphasis on TD‐DFT excitation spectra computations in coordination chemistry. Computations of spectra and other properties of metals clusters are also discussed. Apart from excitation spectra, this section also describes TD‐DFT computations of Raman intensities (including resonance Raman and surface‐enhanced Raman spectra (SERS)), magnetic circular dichroism, optical rotatory dispersion (CD and ORD), and concludes with some comments on relativistic effects.
Approximate Density Functionals: Which Should I Choose?
Authors: Rappoport Dmitrij , Crawford Nathan R. M. , Furche Filipp , Burke Kieron 
Published: September 2009

Abstract
Density functional methods have a long tradition in inorganic and bioinorganic chemistry. We introduce the density functional machinery and give an overview of most popular approximate exchange‐correlation (XC) functionals. We present comparisons of density functionals for energies, structures, and reaction barriers of inorganic and bioinorganic systems, giving guidance on the title question. New development directions and current trends in density functional theory (DFT) are reviewed.
Water Oxidation by the Manganese Cluster in Photosynthesis
Authors: Siegbahn Per E. M. 
Published: September 2009

AbstractAlmost all quantum chemical studies performed on enzyme mechanisms have relied on high‐resolution X‐ray structures as starting points. Since no such structure yet exists for photosystem II, a model study of this enzyme is unusually difficult. In this chapter, the approach adopted to obtain the mechanism for OO bond formation in this enzyme is described. Another difficulty, in common with many other enzymatic mechanisms, is that electrons and protons are stepwise removed from the active complex. A method is outlined in which accurate redox potentials and pKavalues can be obtained from rather small models. In this approach, the main effects of the enzyme, homogeneous and inhomogeneous, are included. The most important result is that the OO bond is formed between an oxygen radical and an oxo group. In the S2to S3transition a reconstruction of the oxygen evolving complex takes place due to insertion of a water molecule. Good agreement with most experimental observations is obtained.
Modeling Metalloenzymes with Density Functional and Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Calculations: Progress and Challenges
Authors: Friesner Richard A. 
Published: September 2009

AbstractWe discuss the application of density functional theory (DFT)‐based quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods to the modeling of metalloenzyme chemistry. The state of the art of current approaches in terms of accuracy and reliability is considered, primarily in the context of two example systems, methane monooxygenase (MMO) and cytochrome P450. Key issues include the intrinsic accuracy of current DFT functionals for metal‐containing systems, modeling of conformational changes in protein structure, treatment of environmental electrostatic effects, use of spectroscopic calculations to help in identifying the structures of intermediates, and the validity of standard transition state theory approximations using a small number of optimized structures, as opposed to performing full statistical mechanical sampling with methods such as free energy perturbation theory. Considerable insight into the catalytic cycles of both MMO and P450 have been obtained over the past decade using existing computational methods, in close coupling with experimental efforts. However, significant challenges remain, both for the two systems that we consider here and for the modeling of metalloenzyme chemistry in the general case. A number of the most important of these challenges are identified and prospects for addressing them via improvements of the theoretical methodology are discussed.
Computational Studies: Cisplatin
Authors: Mantri Yogita , Baik Mu‐Hyun 
Published: September 2009

AbstractCisplatin is one of the most successful anticancer drugs currently in use. Since the discovery of its antitumor activity over three decades ago, intense research has been carried out to uncover the details of its cytotoxic activity and to design analogs with fewer side effects. Computational studies have complemented experimental studies in this research effort. Much of the early computational effort was dedicated to understanding the details of the hydrolysis process of cisplatin that leads to the activated drug. With mounting evidence that DNA was the primary target of the drug and a simultaneous increase in computing power, later theoretical studies aimed to explore the atomistic details of cisplatin–DNA interactions. Currently, both quantum mechanical and molecular mechanical methods are being used to study the thermodynamics and kinetics of not only cisplatin–DNA complexes, but also of other complexes such as Pt(II)‐based cisplatin analogs, other transition metal complexes, and DNA binding organic molecules. Despite these remarkable achievements, much work still remains to be done, both experimentally and computationally, especially in elucidating the role of repair enzymes in modulating the cytotoxic activity of DNA binding agents.
Computational Studies:B12Cofactors and their Interaction with Enzyme Active Sites
Authors: Brunold Thomas C. 
Published: September 2009

AbstractCyanocobalamin, commonly known asvitamin B12, and its biologically active derivatives, 5′‐deoxyadenosylcobalamin (AdoCbl) and methylcobalamin (MeCbl), have long fascinated scientists with their elaborate structures and intriguing reactivities in enzymatic systems. While the large size and complex electronic structures of these cofactors have posed a major challenge for theoretical chemists, recent insights gained from kinetic, spectroscopic, and X‐ray crystallographic studies have established an excellent foundation for validating computational investigations of the geometric, electronic, and reactivity properties of the isolated cofactors and the molecular details of the catalytic cycles of B12‐dependent enzymes. This review—which is by no means exhaustive—summarizes salient information that has been obtained from experimentally validated computational studies of the following: (i) the free B12cofactors in their Co3+, Co2+, and Co1+oxidation states; (ii) the mechanism by which enzymes involved in the biosynthesis of AdoCbl overcome the large thermodynamic barrier associated with the Co2+ → Co1+reduction; (iii) plausible strategies by which AdoCbl‐dependent enzymes achieve a trillion‐fold rate of acceleration for thehomolyticcleavage of the cofactor's CoC(Ado) bond; and (iv) the means by which MeCbl‐dependent methyltransferases regenerate the active MeCbl cofactor and accelerate the rate of methyl transfer viaheterolyticCoC(Me) bond cleavage by as many as 6 orders of magnitude.
Electronic Structure Calculations: Transition Metal—
NO
Complexes
Authors: Ghosh Abhik , Hopmann Kathrin H. , Conradie Jeanet 
Published: September 2009

Abstract
The advent of density functional theory led to a major exploration (and, in some cases, a reexploration) of key aspects of transition metal nitrosyls. Many of these developments are reviewed here for the first time, with comparable emphasis placed on both heme/metalloporphyrin and nonheme systems. The latter exhibit diverse electronic structures, which we have described in some depth. Several of the open‐shell species described exhibit broken‐symmetry electronic structures, with significant spatial separation of majority and minority spin densities.