bluuebunny/crossref_metadata_2025_split huggingface dataset:
Predictors of finding benefit after lung cancer diagnosis
Authors: Thornton Andrea A. , Owen Jason E. , Kernstine Kemp , Koczywas Marianna , Grannis Frederic , Cristea Mihaela , Reckamp Karen , Stanton Annette L. 
Published: January 2011

AbstractObjective: We examined benefit finding in patients with lung cancer, including level of benefit finding and change in benefit finding over time, and tested a predictive model postulating that greater impact of and engagement with the stressor promotes benefit finding.Methods: Patients diagnosed with a primary lung cancer within the past 6 months (M=16 weeks post‐diagnosis) completed measures of benefit finding, cancer‐related intrusions, perceived stressfulness, coping, and demographic and medical information at study entry (T1; n = 118) and 3 months later (T2; n = 79).Results: Level of benefit finding at both assessments was to a ‘mild‐to‐moderate degree’. Benefit finding increased over time for patients with small cell carcinoma, but not for those with nonsmall cell carcinoma. The proposed model explained 33% of the variance in T1 benefit finding, and 64% (using T1 coping measures) and 71% (using T2 coping measures) of the variance in T2 benefit finding. Greater benefit finding was associated with having small cell lung cancer, higher cancer‐related intrusions, lower perceived cancer‐related stress, and greater approach‐oriented coping. Positive reframing coping emerged as the single unique approach‐oriented coping scale predicting benefit finding at T1, and emotional approach coping was the single unique approach‐oriented coping scale predicting benefit finding at T2.Conclusion: Findings provide general support for a theoretical model positing that stressor impact and engagement with the stressor contribute to the development of benefit finding after cancer. Future research with larger, more diverse samples is needed to confirm and extend these findings. Copyright © 2011 John Wiley & Sons, Ltd.
The ensemble folding kinetics of the FBP28 WW domain revealed by an all‐atom Monte Carlo simulation in a knowledge‐based potential
Authors: Xu Jiabin , Huang Lei , Shakhnovich Eugene I. 
Published: January 2011

AbstractIn this work, we apply a detailed all‐atom model with a transferable knowledge‐based potential to study the folding kinetics of Formin‐Binding protein, FBP28, which is a canonical three‐stranded β‐sheet WW domain. Replica exchange Monte Carlo simulations starting from random coils find native‐like (Cα RMSD of 2.68 Å) lowest energy structure. We also study the folding kinetics of FBP28 WW domain by performing a large number of ab initio Monte Carlo folding simulations. Using these trajectories, we examine the order of formation of two β‐hairpins, the folding mechanism of each individual β‐hairpin, and transition state ensemble (TSE) of FBP28 WW domain and compare our results with experimental data and previous computational studies. To obtain detailed structural information on the folding dynamics viewed as an ensemble process, we perform a clustering analysis procedure based on graph theory. Further, a rigorous Pfold analysis is used to obtain representative samples of the TSEs showing good quantitative agreement between experimental and simulated Φ values. Our analysis shows that the turn structure between first and second β strands is a partially stable structural motif that gets formed before entering the TSE in FBP28 WW domain and there exist two major pathways for the folding of FBP28 WW domain, which differ in the order and mechanism of hairpin formation. Proteins 2011. © 2011 Wiley‐Liss, Inc.
A comparison of the dynamics of pantothenate synthetase from M. tuberculosis and E. coli: Computational studies
Authors: Tan Yaw Sing , Fuentes Gloria , Verma Chandra 
Published: January 2011

AbstractPantothenate synthetase (PS) catalyzes the final step of the pantothenate pathway, in which pantothenate is formed from pantoate and β‐alanine in an ATP‐dependent reaction. Mycobacterium tuberculosis PS (MTB PS) is functionally a dimer and a potential target for novel antitubercular drugs. Molecular dynamics simulations show that the functional dynamics of the enzyme are dominated by motions of a flexible gate loop in the N‐terminal domain and of the C‐terminal domain. The gate loop motions dominate in MTB PS while the C‐terminal domain motion dominates in Escherichia coli PS. Simulations also show that the correlated motions of the domains are severely compromised in the monomeric forms. Mutations that reduce the mobility of the gate loop in MTB PS and increased it in E. coli PS were designed and validated through simulations. Proteins 2011; © 2011 Wiley‐Liss, Inc.
Investigating the reliability and criticality of the maintenance characteristics of a diving support vessel
Authors: Turan O. , Lazakis I. , Judah S. , Incecik A. 
Published: January 2011

AbstractMaintenance tasks and their application in the shipping industry have evolved significantly in the recent years. Particularly in the offshore industry, safety onboard, environmental protection and intensive operational activities necessitate the minimization of down‐time and the preservation of an excellent performance ratio. The first step of an innovative ship maintenance strategy, which is proposed by the authors and is based on criticality and reliability assessment, is presented herein using the FTA tool with time‐dependant dynamic gates so as to represent in an accurate and comprehensive way the interrelation of the components of a system. The paper also presents a review of the maintenance standards and procedures, such as the ALARP concept, the Key Programme 3‐Asset Integrity (KP3) initiative, the OREDA handbook as well as the RCM and RBI principles. As part of the reliability assessment, the Birnbaum and Criticality reliability importance measures are utilized to validate the results of the analysis. A case study of a diving support vessel (DSV) illustrates the application of this strategy. The main systems examined are: the vessel's power plant, propulsion, water system, lifting, hauling and anchoring, diving and finally the safety system. The reliability of the main systems and subsystems as well as of their critical components is identified and suggestions of how to improve the overall reliability of the various systems both at a component, system and managerial level are also proposed. Copyright © 2011 John Wiley & Sons, Ltd.
Hypergraph list coloring and Euclidean Ramsey theory
Authors: Alon Noga , Kostochka Alexandr 
Published: January 2011

AbstractA hypergraph is simple if it has no two edges sharing more than a single vertex. It is s‐list colorable (or s‐choosable) if for any assignment of a list of s colors to each of its vertices, there is a vertex coloring assigning to each vertex a color from its list, so that no edge is monochromatic. We prove that for every positive integer r, there is a function dr(s) such that no r‐uniform simple hypergraph with average degree at least dr(s) is s‐list‐colorable. This extends a similar result for graphs, due to the first author, but does not give as good estimates of dr(s) as are known for d2(s), since our proof only shows that for each fixed r ≥ 2, dr(s) ≤ 2 We use the result to prove that for any finite set of points X in the plane, and for any finite integer s, one can assign a list of s distinct colors to each point of the plane so that any coloring of the plane that colors each point by a color from its list contains a monochromatic isometric copy of X. © 2011 Wiley Periodicals, Inc. Random Struct. Alg., 2011
Mainstreaming sustainable coffee
Authors: Kolk Ans 
Published: January 2011

ABSTRACTThis overview article examines the various dimensions of sustainable coffee as well as the actors involved and their perceptions of how to advance the market from niche to mainstream. The issues at hand are very complex, with different types of coffee producers, manufacturing/roasting companies and consumers, and a variety of standards, all with their own peculiarities and views on what is the best approach, and characterized by a divergent potential for ‘scaling up’. Policymakers, managers and NGOs thus face difficult choices as to which path to pursue as there is no clear consensus on a concrete ‘solution’ to this ‘wicked problem’. The article analyses the market for sustainable coffee, the different types of certified coffee available and their peculiarities considering production and supply perspectives, in relation to consumers who buy the final product. Implications are discussed as well, in the context of complexity and confusion, and the need for more complementarity. Copyright © 2011 John Wiley & Sons, Ltd and ERP Environment.
Error‐preserving local transformations on communication protocols
Authors: Kapus‐Kolar Monika 
Published: January 2011

SUMMARYRecently, two transformations were proposed for modifying a member of a closed system of communicating state machines (CSMs) without considering the other CSMs and nevertheless securing that after the modification, the system can reach the same dead states and overfill the same channels, where channels are assumed to be error‐free unidirectional first‐in‐first‐out queues. When verifying the general correctness properties of a communication protocol whose specification is such a system, one can employ the two error‐preserving local transformations (EPLTs) for simplifying individual CSMs and thereby the subsequent reachability analysis. The paper proves four new simple EPLTs and a generic EPLT which strongly generalizes all the six EPLTs and from which further easily applicable EPLTs can be derived simply by specialization. For each of the EPLTs, it also discusses how (non‐)executability of CSM transitions in the new system version reflects (non‐)executability of those in the old one. Copyright © 2011 John Wiley & Sons, Ltd.
Organocatalysis: Cinchona catalysts
Authors: Marcelli Tommaso 
Published: January 2011

AbstractThe resurgence of asymmetric organocatalysis has been accompanied by the development of countless synthetic methodologies making use of Cinchona alkaloids (or their derivatives) as catalysts. Although important steps have been made in the understanding of the mode of action of this class of compounds, the development of new catalytic methodologies is largely carried out using experiment‐driven approaches. This overview presents a selection of computational results on the behavior of Cinchona alkaloids with respect to their structure, the way they interact with other species, and, ultimately, their catalytic activity. The twofold aim of this contribution is to provide organic chemists with accessible information on computational results as well as to present theoretical chemists an overview of the methods commonly used to model Cinchona organocatalysts, and how they are comparable to experimental results. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 142–152 DOI: 10.1002/wcms.2This article is categorized under:

Structure and Mechanism > Molecular Structures
Electronic Structure Theory > Density Functional Theory
Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics
Hyperconjugation
Authors: Alabugin Igor V. , Gilmore Kerry M. , Peterson Paul W. 
Published: January 2011

AbstractThis review outlines the ubiquitous nature of hyperconjugative interactions and their role in the structure and reactivity of organic molecules. After defining the common hyperconjugative patterns, we discuss the main factors controlling the magnitude of hyperconjugative effects, including orbital symmetry, energy gap, electronegativity, and polarizibility. The danger of underestimating the magnitude of hyperconjugative interactions are illustrated by a number of spectroscopic, conformational, and structural effects. Through the use of advanced computational techniques, the true role of hyperconjugative effects, as it pertains to their influence on stereoelectronics, conformational equilibria, and reactivities relative to other electronic effects, continue to be uncovered. © 2011 John Wiley & Sons, Ltd.WIREs Comput Mol Sci2011 1 109–141 DOI: 10.1002/wcms.6This article is categorized under:Structure and Mechanism > Molecular Structures
205Tl‐NMR‐spektroskopische Untersuchungen an Thallium(I)‐und Organothallium(III)‐Verbindungen
Authors: Köppel H. , Dallorso J. , Hoffmann G. , Walther B. 
Published: January 2011

AbstractInhaltsübersicht. Mittels 205Tl‐Breitlinien‐ und hochauflösender 1H‐NMR wurden Tl(I)‐sowie Organothallium(III)‐Verbindungen untersueht und 205Tl‐ und 1H‐chemische Verschiebungen sowie 205Tl‐1H‐Kopplungskonstanten ermittelt. Die NMR‐Parameter dor Tl(I)‐Verbindungen wurden mit Literaturwerten verglichen. Die paramagnetischen 205Tl‐Verschiebungen von Verbindungen des Type R2TlX (R = Me, Et. n‐Pr, Ph; X = NO3, F, Br, J) werden in Bezug auf Substituenten., Losungsmittel‐ und Konzentrationseinflüsse diskutiert. Auf der Basis eines 0.3 molaren wäßrigen TINO3‐Primärstandards werden die 205Tl‐Verschiebungen in einer einheitlichen Verschiebungsskala geordnet und nach bindungstheoretischen Gesichtspunkten verglichen.205Tl‐N.M.R.‐Spectroscopical Studies on Thallium(I) and Organothallium(III) CompoundsAbstract. Tl(I) and organothallium(III) compounds are investigated by means of 205Tl wide line and high resolution 1H‐n.m.r. and 1H chemical shifts as well as 205Tl‐2H coupling constants are estimated. The n.m.r.‐parameters of the Tl(I) compounds are compared with the values of the literature. The paramagnetic 205Tl shifts of compounds of the type R2TlX (R = Me. Et, n‐Pr. Ph; X = NO3, F, Br. I) are discussed with reference to the influence of substituents, solvents, and concentrations. The 205Tl shifts are arranged on the basis of a 0.3 M aqueous TlNO3 primary standard in a uniform shift scale and compared as to theoretical aspects of chemical bonds.Für die großzügige Unterstützung unserer Arbeit danken wir Herrn Prof. Dr. K.‐D. Schleinitz.
Die Schwingungsspektren und Kraftkonstanten der Anionen MoOF–5 MoOF2–5, MoF–6 und WOF–5
Authors: Beuter A. , Sawodny W. 
Published: January 2011

AbstractInhaltsübersicht. Die Schwingungsspektren der Verbindungen CsMoOF5, MWOF5 (M = K, Rb, Cs), K2MoOF5, K2MoOF5 · H2O, K2MoOF5 · KHF2 und MMoF5 (M = K, Cs) wurden aufgenommen und zugeordnet. Aus den so ermittelten Normalschwingungsfrequenzen wurden für die Ionen MoOF5–, WOF5–, MoOF52– und MoF–5 Kraftkonstanten nach einem modifizierten Valenzkraftfeld berechnet. Anhand der erhaltenen Werte der Valenzkraftkonstanten werden die Bindungs‐verhältnisse diskutiert.Vibrational Spectra and Force Constants of the Anions M0OF5–, MoOF52–, MoF–6, and WOF5–Abstract. The vibrational spectra of CsMoOF5, MWOF5 (M = K, Rb, Cs), K2MoOF5, K2MoOF5 · H2O, K2MoOF5 · KHF2, and MMoF5 (M = K, Cs) have been recorded and assigned. The vibrational frequencies were used to calculate MVFF constants for the ions MoOF5–, WOF5–, MoOF52–, and MoF–6. The stretching force constants are discussed relative to the bond properties.
Festkörperreaktionen in Chalkogenidsysfemen, IV [1]: Röntgenographische und elektrische Untersuchungen am System HgCr2(SexS1–x)4
Authors: Lutz H. D. , Okoń ska‐Kozlowska I. 
Published: January 2011

AbstractInhaltsübersicht. Im Spinellsystem HgCr2SexS1–x)4 besteht im Gegensatz zu den entsprechenden Zink‐ und Cadmiumverbindungen, die lückenlose Mischkristallreihen bilden, zwischen 0,20 < x < 0.75 einp Mischungslücke. Im Bereich der Mischungslücke werden HgSe und Cr2S3–ySey‐Mischkristalle gebildet. Die Gitterkonstanten der Spinellmischkristalle erfüllen nur auf der selenreichen Seite des Phasendiagramms die Végardsche Regel. Der Reaktionsverlauf wurde mit Hilfe von Leitfähigkeitsmessungen sowie thermoanalytischer Untersuchungen verfolgt. Über die Möglichkeit der Spinellbildung des Systems wird diskutiert.X‐ray and Electric Measurements on the HgCr2(SexS1–x)4 SystemAbstract. In the HgCr2(SexS1–x)4 system there is no spinel structure in the 0.20 < x < 0.75 concentration range. In the miscibility gap the formation of HgSe and Cr283–ySey mixed crystals has been noticed. The lattice constants of the spinel solid solutions obey Végard's law only on the selenium‐rich side of the phase diagram. Both the temperature dependence of electric conductivity and the thermal analysis of the starting mixtures were studied. The possibility of formation of spinels in the system is discussed.
Nickel(II) Complexes of 1‐Phenyl‐5‐Methyl‐2,4‐Dithiobiuret
Authors: Pignedoli A. , Peyronbl G. 
Published: January 2011

AbstractThe following nickel(II) complexes of l‐phenyl‐6‐methyl‐2,4‐dithiobiuret (HL) have been prepared: NiL2, Ni(HL)2X2 (X = Cl, Br, I, ClO4, NO3, 1/2 SO4(3 H2O), CHCl2COO, CCl3COO). All the complexes are diamagnetic and have a square‐planar [NiS4] coordination. Strong ionic interactions occur in DMF solution between the cationic complex Ni(HL)2++ and some anions (Cl–, CHCl2COO–, CCl3COO–). The [NiS4] chromophores of the neutral and the cationic complexes show the same infrared spectra in the solid state and the same electronic spectra in solution independently from the associated anion. The orbital parameter δ1 locates the ligand in the spectrochemical series near the dithioacetylacetonate.Nickel(II) Komplexe mit 1‐Phenyl‐5‐methyl‐2.4‐dithiobiuretInhaltsübersicht. Von l‐Phenyl‐5‐methyl‐2.4‐dithiobiuret (HL) wurden mit Nickel folgende Komplexe hergestellt: NiL2, Ni(HL)2X2 (X = Cl, Br, J, ClO4, NO3, 1/2 SO4 · 3 H2O, CHCl2CO2, CCl3CO2). Alle Komplexe sind diamagnetisch und besitzen die planare [NiS4]‐Anordnung. In den Verbindungen [Ni(HL)2]2+X22– mit X = Cl–, CHCl2CO2– und CCl3CO2– werden starke ionische Wechselwirkungen angenommen. Die IR‐ und Elektronenspektren sind für alle Verbindungen gleich, unabhängig vom Anion. Der Ligand steht in der spektrochemischen Reihe nahe dem Dithioacetyl‐acetonat.
Darstellung und Schwingungsspektren von F3SiAs(CH3)2 und F3SiP(CH3)2
Authors: Demuth Von R. 
Published: January 2011

AbstractInhaltsübersicht. Verschiedene Methoden zur Darstellung von F3SiAs(CH3)2 und F3SiP(CH3)2 werden mitgeteilt und diskutiert. Die neuen Trifluorsilylverbindungen werden durch KMR‐ und IR‐Spektren sowie durch Umsetzung mit polaren Reaktanden charakterisiert, Die Schwingungsspektren des F3SiAs(CH3)2 werden mit Hilfe einer Normalkoordinatenanalyse näher untersucht.Preparation and Vibrational Spectra of F3SiAs (CH3)2 and F3SiP(CH3)2Various preparative routes for the synthesis of F3SiAs(CH3)2 and F3SiP(CH3)2 are discussed. The new trifluoro‐silyl compounds are characterized by n.m.r. and i.r. spectra as well as by the reaction with polar compounds. The vibrational spectra of F3SiAs(CH3)2 are investigated using a normal coordinate analysis.
Darstellung und Eigenschaften von Blei(lV)‐selenit, Pb(SeO3)2, und der Alkali‐triselenitoplumbate(IV), M2[Pb(SeO3)3])
Authors: Frydrych R. 
Published: January 2011

AbstractInhaltsübersicht. Blei(IV)‐acetat reagiert in wäßriger Essigsäure mit seleniger Säure zu Blei(IV)‐selenit, Pb(SeO3)2, welches unter geeigneten Versuchsbedingungen mit Alkaliselenitlösungen in die Alkalitriselenitoplumbate(IV), M2[Pb(SeO3)3] übergeführt werden kann (M = NH4, K, Rb, Cs). Die dargestellten Verbindungen sind kristallin.Preparation and Properties of Lead(IV) Selenite, Pb(SeO3)2, and the Alkali Triselenito‐plumbates(IV), M2[Pb(SeO3)3]Lead(IV) acetate reacts in aqueous acetic acid with selenious acid to yield lead(IV) selenite, Pb(SeO3)2. Using suitable conditions of preparation lead(IV) selenite reacts with alkali‐selenites to yield alkali triselenito‐plumbates(lV). M2[Pb(SeO3)3]. All the prepared compounds are cristalline.
An abattoir-based study of hydatidosis in the dromedary (Camelus dromedarius) in Mashhad, Iran
Authors: Borji H. , Azizzadeh M. , Afsai A. 
Published: January 2011

AbstractA 6-year retrospective study based on abattoir records was carried out to determine the prevalence of hydatidosis in dromedaries in Khorasan province in north–eastern Iran. Between 20 March 2004 and 19 March 2010, 25,255 dromedaries were slaughtered in the study area and the livers of 2791 (11.1%) and the lungs of 3289 dromedaries (13.2%) were discarded due to hydatidosis. The annual prevalence of liver condemnations due to hydatidosis decreased from 24.1% in 2004–2005 to 13.3% in 2009, and finally to 6.8% in 2010. The corresponding features for lung condemnation due to hydatidosis were relatively higher than liver, declining from 28.7% in 2004–2005 to 14.9% in 2009, and finally to 7.1% in 2010. Liver and lung condemnations due to hydatidosis were significantly higher in the spring. This could be attributed to various factors such as sources of slaughtered animals, changes in management practice and ecological factors. The present survey provides baseline data for the future monitoring of this potentially important parasitic disease in the region.
Rotational spectra and equilibrium structures of H2SiS and Si2S
Authors: McCarthy Michael C. , Gottlieb Carl A. , Thaddeus Patrick , Thorwirth Sven , Gauss Jürgen 
Published: January 2011

The rotational spectra of two small silicon sulfides, silanethione H \documentclass[12pt]{minimal}\begin{document}$_2$\end{document}2SiS and the disilicon sulfide ring Si \documentclass[12pt]{minimal}\begin{document}$_2$\end{document}2S, have been detected in the centimeter band by Fourier transform microwave spectroscopy of a molecular beam; lines of H \documentclass[12pt]{minimal}\begin{document}$_2$\end{document}2SiS were also observed in the millimeter band up to 377 GHz in a glow discharge. Precise rotational and centrifugal distortionconstants have been determined for the normal and a number of the more abundant rare isotopic species of both closed-shell molecules. Theoretical equilibrium ( \documentclass[12pt]{minimal}\begin{document}$r_e$\end{document}re) structures of H \documentclass[12pt]{minimal}\begin{document}$_2$\end{document}2SiS and Si \documentclass[12pt]{minimal}\begin{document}$_2$\end{document}2S were derived from coupled-cluster calculations that included triple and quadruple excitations, core correlation, and extrapolation to the basis-set limit. The \documentclass[12pt]{minimal}\begin{document}$r_e$\end{document}re structures agree to within \documentclass[12pt]{minimal}\begin{document}$5 \times 10^{-4}$\end{document}5×10−4 Å and \documentclass[12pt]{minimal}\begin{document}$0.1^\circ$\end{document}0.1∘with empirical equilibrium ( \documentclass[12pt]{minimal}\begin{document}$r_e^{\rm emp}$\end{document}re emp ) structures derived from the experimental rotational constants, combined with theoretical vibrational and electronic corrections. Both H \documentclass[12pt]{minimal}\begin{document}$_2$\end{document}2SiS and Si \documentclass[12pt]{minimal}\begin{document}$_2$\end{document}2S are good candidates for radioastronomical detection in the circumstellar shells of evolved carbon-rich stars such as IRC+10216, because they are fairly polar and are similar in composition to the abundant astronomical molecule SiS.
Policy Considerations for Mandating Agriculture in a Greenhouse Gas Emissions Trading Scheme
Authors: Ancev Tiho 
Published: January 2011

AbstractThe question of whether or not the agricultural sector should be covered in a GHG ETS is prominent in policy debates surrounding the design and implementation of such proposed schemes in many developed nations. This paper identifies two key economic elements that determine both the costs and the benefits of mandating agriculture in an ETS. These are: the costs of reducing GHG emissions in agriculture, and the transactions costs pertinent to covering agriculture in an ETS. Published data on these elements is used to derive a likely range of the overall social costs of mandating the agricultural sector in a GHG ETS. Current indicators of those costs for agriculture, and for the other sectors of the economy, do not offer evidence that mandating agriculture in an ETS would be socially beneficial. Alternative approaches to engaging the agricultural sector in GHG emission reduction, e.g. through voluntary opt‐in or through offsetting credits, are likely to be more beneficial.