bluuebunny/crossref_metadata_2025_split huggingface dataset:
Study of Microheterogeneity in Acetonitrile–Water Binary Mixtures by using Polarity‐Resolved Solvation Dynamics
Authors: Koley Somnath , Ghosh Subhadip 
Published: September 2015

AbstractThe solvation dynamics of three coumarin dyes with widely varying polarities were studied in acetonitrile–water (ACN–H2O) mixtures across the entire composition range. At low ACN concentrations [ACN mole fractions (XACN)≤0.1], the solvation dynamics are fast (<40 ps), indicating a nearly homogeneous environment. This fast region is followed by a sudden retardation of the average solvation time (230–1120 ps) at higher ACN concentrations (XACN≈0.2), thus indicating the onset of nonideality within the mixture that continues until XACN≈0.8. This nonideality regime (XACN≈0.2–0.8) comprises of multiple dye‐dependent anomalous regions. At very high ACN concentrations (XACN≈0.8–1), the ACN–H2O mixtures regain homogeneity, with faster solvation times. The source of the inherent nonideality of the ACN–H2O mixtures is a subject of debate. However, a careful examination of the widths of time‐resolved emission spectra shows that the origin of the slow dynamics may be due to the diffusion of polar solvent molecules into the first solvation shell of the excited coumarin dipole.
Excited‐State Proton Transfer Can Tune the Color of Protein Fluorescent Markers
Authors: Mancini Daiana T. , Sen Kakali , Barbatti Mario , Thiel Walter , Ramalho Teodorico C. 
Published: September 2015

AbstractWe show by quantum mechanical/molecular mechanical (QM/MM) simulations that phenylbenzothiazoles undergoing an excited‐state proton transfer (ESPT) can be used to probe protein binding sites. For 2‐(2′‐hydroxy‐4′‐aminophenyl)benzothiazole (HABT) bound to a tyrosine kinase, the absolute and relative intensities of the fluorescence bands arising from the enol and keto forms are found to be strongly dependent on the active‐site conformation. The emission properties are tuned by hydrogen‐bonding interactions of HABT with the neighboring amino acid T766 and with active‐site water. The use of ESPT tuners opens the possibility of creating two‐color fluorescent markers for protein binding sites, with potential applications in the detection of mutations in cancer cell lines.
Nitrogen‐Doped Mesoporous Carbon: A Top‐Down Strategy to Promote Sulfur Immobilization for Lithium–Sulfur Batteries
Authors: Zhao Xiaohui , Liu Ying , Manuel James , Chauhan Ghanshyam S. , Ahn Hyo‐Jun , Kim Ki‐Won , Cho Kwon‐Koo , Ahn Jou‐Hyeon 
Published: September 2015

AbstractThe loss of active sulfur material is a challenge in the application of lithium–sulfur (Li–S) batteries. To immobilize sulfur, a nitrogen‐doped mesoporous carbon (PMC) was synthesized with polyaniline (PANi) as the carbon source, which was used for development of Li–S batteries. The nitrogen content and pore system of the PMCs were modulated by varying the pyrolysis temperature to impart good electrochemical properties to the Li–S cells. As a result, the optimal capacity reversibility was obtained with the PMC synthesized at 700 °C that consisted of 12.8 % nitrogen. The enhanced cycle performance of Li–S cells was also validated at high sulfur contents up to 70 % and high C‐rates up to 2 C. Furthermore, such sulfur/PMC cathodes could alleviate volume expansion during the discharge process. The results suggest that our synthesized nitrogen‐doped PMCs prepared by this top‐down strategy are promising materials to immobilize active sulfur in Li–S batteries.
Serial high sensitivity cardiac troponin T measurement in acute heart failure: insights from the RELAX‐AHF study
Authors: Felker G. Michael , Mentz Robert J. , Teerlink John R. , Voors Adriaan A. , Pang Peter S. , Ponikowski Piotr , Greenberg Barry H. , Filippatos Gerasimos , Davison Beth A. , Cotter Gad , Prescott Margaret F. , Hua Tsushung A. , Lopez‐Pintado Sara , Severin Thomas , Metra Marco 
Published: September 2015

AimsTroponin elevation is common in acute heart failure (AHF) and may be useful for prognostication; however, available data are mixed and many previous studies used older, less sensitive assays. We examined the association between serial measurements of high‐sensitivity cardiac troponin T (hs‐cTnT) and outcomes in RELAX‐AHF.Methods and resultsHs‐cTnT was measured at baseline and days 2, 5, and 14. We assessed the relationship between baseline, peak and peak change hs‐cTnT with dyspnoea relief by visual analogue scale, cardiovascular death, or HF/renal hospitalization to 60 days and cardiovascular mortality to 180 days. Models were adjusted for clinical variables and treatment assignment. Whether baseline troponin status affected the treatment effect of serelaxin was assessed using interactions terms. In 1074 patients, the median baseline troponin was 0.033 µg/L, and 90% of patients were above the 99th upper reference limit (URL). Patients with hs‐cTnT >median were more likely to be men with ischaemic heart disease, worse renal function, and higher N‐terminal pro‐brain natriuretic peptide. Higher baseline or peak hs‐cTnT and greater peak change were associated with worse outcomes independent of adjustment for covariates, but relationships were generally strongest for 180‐day cardiovascular mortality (hazard ratio per doubling of baseline hs‐cTnT = 1.36, 95% confidence interval 1.15–1.60). Troponin was most strongly associated with death from heart failure or from other cardiovascular causes. The treatment effect of serelaxin did not differ by baseline troponin levels.ConclusionHs‐cTnT was elevated above the 99% URL in the majority of AHF patients. Baseline, peak, and peak change hs‐cTnT were associated with worse outcomes, with the strongest relationship with 180‐day cardiovascular mortality.
Fish oil extracted from fish‐fillet by‐products is weakly linked to the extraction temperatures but strongly linked to the omega‐3 content of the raw material
Authors: Honold Philipp J. , Nouard Marie‐Louise , Jacobsen Charlotte 
Published: September 2015

Rainbow trout (Oncorhynchus mykiss) is the mainspecies produced in Danish fresh water farming. Therefore, a large amount of fileting by‐products like heads, bones, and tails (HBT) and intestines are available and can be used to produce high quality fish oil. The main aim in this study was to investigate whether different extraction temperatures (70 and 90°C) during production of crude fish oil from two fractions (HBT and intestines) separately or together affected the quality of the oil. The quality of the oil was measured by determination of peroxide value, anisidine value, volatile oxidation products, % free fatty acids as well as content of omega‐3 PUFA. Furthermore, an experiment was carried out to elucidate the effect of extraction temperature on oil produced from raw materials with a different content of omega‐3 fatty acids. For this purpose filleting by‐products from conventional (low omega‐3 PUFA content) and organic (high omega‐3 PUFA content) fish farming were used. Findings showed that the natural variation between production days influenced the quality of the produced oil to a high extent. The temperature was found to play a minor role regarding oxidative quality of the produced oil. However, the omega‐3 fatty acid content of the raw material influenced the oil quality.Practical applications: This research was done in industrial scale and shows the results as they were during daily production. Hence, this research is highly relevant for companies and academics who work with fish oil extraction.The temperature effect on oxidative quality of crude fish oil during production from filleting by‐products was investigated in organic and conventional fish with high and low n‐3 PUFA content.
A Comparison of Explicitly‐terminated Diamond Electrodes Decorated with Gold Nanoparticles
Authors: Svanberg‐Larsson Johanna , Nelson Geoffrey W. , Escobar Steinvall Simon , Leo Bey F. , Brooke Emily , Payne David J. , Foord John S. 
Published: September 2015

AbstractThis work compares electrodeposited and drop‐cast (DC) AuNPs on oxygen and hydrogen terminated boron‐doped diamond (BDDO and BDDH). The samples were characterized using a range of electrochemical and physical surface methods and investigated as mercury sensors. Overall, AuNPs deposited by either method were found to be more electrochemically active on BDDH than BDDO, although more DC‐AuNPs were adsorbed onto BDDO than BDDH. The mercury sensing experiments, carried out using square‐wave anodic stripping voltammetry (SWASV) showed that lower Hg concentrations were detected with AuNPs/BDDH than AuNPs/BDDO regardless of deposition method, thus demonstrating a benefit of using BDDH for electroanalysis.
Postoperative PET/CT and target delineation before adjuvant radiotherapy in patients with oral cavity squamous cell carcinoma
Authors: Dutta Pinaki R. , Riaz Nadeem , McBride Sean , Morris Luc G. , Patel Snehal , Ganly Ian , Wong Richard J. , Palmer Frank , Schöder Heiko , Lee Nancy 
Published: September 2015

AbstractBackgroundThe purpose of this study was for us to present our evaluation of the effectiveness of positron emission tomography (PET)/CT imaging in postoperative patients with oral cavity squamous cell carcinoma (SCC) before initiating adjuvant radiation therapy.MethodsTreatment planning PET/CT scans were obtained in 44 patients with oral cavity SCC receiving adjuvant radiation. We identified target areas harboring macroscopic disease requiring higher radiation doses or additional surgery.ResultsFourteen PET/CT scans were abnormal. Thirteen patients underwent surgery and/or biopsy, increased radiation dose, and/or addition of chemotherapy. Eleven patients received higher radiation doses. Patients undergoing imaging >8 weeks were more likely to have abnormal results (p = .01). One‐year distant metastases‐free survival was significantly worse in patients with positive PET/CT scans (61.5% vs 92.7%; p = .01). The estimated positive predictive value (PPV) was 38% for postoperative PET/CT scanning.ConclusionWe demonstrated that 32% of patients have abnormal PET/CT scans resulting in management changes. Patients may benefit from postoperative PET/CT imaging to optimize adjuvant radiation treatment planning. © 2015 Wiley Periodicals, Inc. Head Neck 38: E1285–E1293, 2016
Habitat, not resource availability, limits consumer production in lake ecosystems
Authors: Craig Nicola , Jones Stuart E. , Weidel Brian C. , Solomon Christopher T. 
Published: September 2015

AbstractFood web productivity in lakes can be limited by dissolved organic carbon (DOC), which reduces fish production by limiting the abundance of their zoobenthic prey. We demonstrate that in a set of 10 small, north temperate lakes spanning a wide DOC gradient, these negative effects of high DOC concentrations on zoobenthos production are driven primarily by availability of warm, well‐oxygenated habitat, rather than by light limitation of benthic primary production as previously proposed. There was no significant effect of benthic primary production on zoobenthos production after controlling for oxygen, even though stable isotope analysis indicated that zoobenthos do use this resource. Mean whole‐lake zoobenthos production was lower in high‐DOC lakes with reduced availability of oxygenated habitat, as was fish biomass. These insights improve understanding of lake food webs and inform management in the face of spatial variability and ongoing temporal change in lake DOC concentrations.
Increase in waist circumference over 6 years predicts subsequent cardiovascular disease and total mortality in nordic women
Authors: Klingberg Sofia , Mehlig Kirsten , Lanfer Anne , Björkelund Cecilia , Heitmann Berit L. , Lissner Lauren 
Published: September 2015

ObjectiveDespite solid evidence of an association between centralized body fatness and subsequent disease risk, little is known about the consequences of changes in body fat distribution. Recently it was shown that large hip circumference (HC), measured once, was protective against total and cardiovascular disease (CVD) mortality in women but that gain or loss in HC was unrelated to these outcomes. This study examines whether a 6‐year change in waist circumference (WC) predicts mortality and CVD in the same study sample.MethodsBaseline WC and 6‐year change in WC as predictors of mortality and CVD were analyzed in 2,492 women from the Danish MONICA study and the Prospective Population Study of Women in Gothenburg, Sweden.ResultsIncrease in WC was significantly associated with increased subsequent mortality and CVD adjusting for BMI and other covariates, with some evidence of a J‐shaped association. Associations between increase in WC and outcomes were restricted to women with normal weight at baseline and to ever‐smokers.ConclusionsIn contrast to changes in HC which did not predict mortality and CVD, a 6‐year increase in WC is strongly predictive, particularly among initially lean women and ever‐smokers. This implies the importance of developing strategies to prevent central fat deposition.
Grafting of polymer chains on the surface of carbon nanotubes via nitroxide radical coupling reaction
Authors: Yang Chengcheng , Guenzi Monica , Cicogna Francesca , Gambarotti Cristian , Filippone Giovanni , Pinzino Calogero , Passaglia Elisa , Dintcheva Nadka Tz. , Carroccio Sabrina , Coiai Serena 
Published: September 2015

AbstractPoly(butylene succinate) (PBS) was grafted on the surface of TEMPO (2,2,6,6‐tetramethyl‐1‐piperidinyloxy) modified multi‐walled carbon nanotubes (MWCNTs) via a nitroxide radical coupling reaction. TEMPO functionalized MWCNTs (MWCNTs‐g‐TEMPO) were synthesized using the Cu(I)‐catalyzed azide/alkyne click chemistry approach and the covalent bond of the nitroxide moieties onto the MWCNTs was confirmed via electron paramagnetic resonance (EPR) spectroscopy. The PBS grafting on the sidewalls of MWCNTs was carried out in solution via peroxide‐induced formation of macroradicals and it was confirmed by EPR and attenuated total reflectance Fourier transform infrared analysis. Preliminary rheological and calorimetric analyses revealed that the grafting improves both the quality of stress transfer across the polymer − nanotube interface and the degree of dispersion of the filler, which also exhibited a moderate nucleating action on the PBS. Overall, our results demonstrate that nitroxide radical coupling is an efficient and feasible ‘grafting to’ method to covalently bond polymer chains on MWCNTs with possible advantages in the final properties of the polymer nanocomposites. © 2015 Society of Chemical Industry
Spatial analysis of the French Pleistocene permafrost by a GIS database
Authors: Andrieux Eric , Bertran Pascal , Saito Kazuyuki 
Published: September 2015

AbstractGIS analysis of the French database of Pleistocene periglacial features allows an improved evaluation of the maximum extent of past permafrost. The distribution of typical ice‐wedge pseudomorphs does not extend south of 47°N and therefore suggests that widespread discontinuous permafrost did not affect the regions south of the Paris Basin. The exclusive presence of sand wedges with primary infill between 45 and 47°N, mainly in the periphery of coversand areas, suggests that thermal contraction cracking of the ground occurred together with sand drifting in a context of deep seasonal frost or sporadic discontinuous permafrost, unfavourable for the growth of significant ground‐ice bodies. The latitudinal variation of the wedge dimensions clearly shows that the sand wedges were located in the southern margin of the area affected by thermal contraction. The proposed map of Pleistocene permafrost in France partially reconciles field data with palaeoclimatic simulations. The remaining discrepancies may arise primarily from the time lag between the Last Permafrost Maximum (c. 31–24 ka) and the Last Glacial Maximum (21 ka). Copyright © 2015 John Wiley & Sons, Ltd.
Carbon‐supported AuPt and AuPd bimetallic nanocomposites as formic acid electrooxidation catalysts
Authors: Lewis Sharlene A. , Wilburn Jeremy P. , Wellons Matthew S. , Cliffel David E. , Lukehart Charles M. 
Published: September 2015

Repetitive syntheses of six AuPt/Vulcan carbon (VC) and six AuPd/VC nanocomposites by NaBH4 solution reduction of equimolar mixtures of HAuCl4 · xH2O and H2PtCl6 · 6H2O salts or HAuCl4 · xH2O and Na2PdCl4 salts gives nanocomposites having highly dispersed metal alloy nanoparticles of similar average size (4–7 ± 2 nm). Significant variation in nanocomposite physical and electrochemical properties is observed. AuM alloy stoichiometries and total metal wt% vary by as much as ±11 at% and ±5 wt%, respectively. Activities toward electrocatalytic oxidation of formic acid, evaluated by cyclic voltammetry, reveal one electrochemically inactive nanocomposite, higher activities for AuPd/VC nanocomposites than for AuPt/VC nanocomposites, and a maximum mass‐specific current of 3.8 mA cm−2 per mg total metal for one AuPd/VC nancomposite.TEM image of AuPt/Vulcan carbon (left image) and AuPd/Vulcan carbon (right image) nanocomposites. Bar represents 20 nm.
Effects of Halogen Bonding in Chemical Activity of Lead(II) Electron Pair: Sonochemical Synthesis, Structural Studies, and Thermal Analysis of Novel Lead(II) Nano Coordination Polymer
Authors: Hanifehpour Younes , Mirtamizdoust Babak , Khomami Bamin , Woo Joo Sang 
Published: September 2015

Abstract The nanoflower lead(II) coordination compound {[Pb(phen)(μ‐CH3COO)][PF6]}n (1) (phen = 1,10‐phenanthroline) was synthesized by a sonochemical method. The nanostructure was characterized by using scanning electron microscopy (SEM), X‐ray powder diffraction, elemental analysis, and thermal analysis. The single‐crystal X‐ray structure shows that the overall structure of 1 is a 1D coordination polymer. Complex 1 has a bridging acetate pathway. Three halogen bonds observed in the structure and the strong halogen bonding of F–Pb causes chemical activity of the lead electron pair. This is further extended into a 3D supramolecular structure by weak π–π intermolecular interactions. The coordination number of the lead(II) ions is six, resulting in PbN2O4. PbO nanoparticles were obtained by the thermolysis of 1 at 180 °C with oleic acid as a surfactant. The morphology and size of the prepared PbO nanoparticles were further observed using scanning electron (SEM) and transmission electron microscopy (TEM), and were analyzed by X‐ray photoelectron spectroscopy (XPS).
Transition Metal Complexes Containing C2‐Symmetric Bis(imidazolin‐2‐imine) Ligands Derived from a 1‐Alkyl‐3‐arylimidazolin‐2‐ylidene
Authors: Glöge Thomas , Aal Frouke , Filimon Sabina‐Alexandra , Jones Peter G. , Michaelis de Vasconcellos Janna , Herres‐Pawlis Sonja , Tamm Matthias 
Published: September 2015

Abstract The new N‐heterocyclic carbene 1‐(2, 6‐diisopropylphenyl)‐3, 4,5‐trimethylimidazolin‐2‐ylidene (IPrMe) (3) was prepared in three steps from methyl isothiocyanate and 2, 6‐diisopropylaniline, affording N‐methyl‐N′‐2, 6‐diisopropylthiourea (1). Reaction of 1 with 3‐hydroxybutanone gave the imidazolin‐2‐thione (IPrMe)S (2), which was reduced with elemental potassium to the carbene IPrMe (3). Treatment of 3 with trimethylsilyl azide (Me3SiN3) in boiling toluene, followed by desilylation in methanol, gave the imidazolin‐2‐imine (IPrMe)NH (4). The ethylene‐bridged diimine ligand N,N′‐bis[1‐(2, 6‐diisopropylphenyl)‐3, 4,5‐trimethylimidazolin‐2‐ylidene]‐1, 2‐ethanediamine, (IPrMe)NCH2CH2N(IPrMe) (5) was prepared by reaction of 4 with 1, 2‐ethyleneditosylate and subsequent deprotonation with KOtBu. The reaction of 5 with metal dichlorides furnished the tetrahedral complexes [(5)MCl2] [M = Fe (6), M = Ni (7), M = Zn (8)] and the square‐planar complex [(5)PdCl2] (9), as revealed by X‐ray diffraction analyses. The X‐ray crystal structures of 2, 3, and 4 were also established. Complex 8 and related zinc(II) bis(imidazolin‐2‐imine) complexes were tested in the polymerization of d, l‐lactide.
Imidazol‐2‐ylidene Reactivity towards Cyanocarbons
Authors: Arduengo III Anthony J. , Calabrese Joseph C. , Marshall William J. , Runyon Jason W. , Schiel Christian , Schinnen Christoph , Tamm Matthias , Uchiyama Yosuke 
Published: September 2015

AbstractThe interaction of electron rich imidazol‐2‐ylidenes with electron poor cyanocarbons is reported. Contrary to previous reports of electron transfer products from imidazol‐2‐ylidenes and tetracyanoethylene, a number of ring forming cyanocarbon ring structures are isolated and characterized. Cyanation of the imidazole ring was explored by the addition of cyanogen chloride to imidazol‐2‐ylidenes. Backbone cyanation often occurs when hydrogen atoms are in the C‐4/5 positions. When tetrasubstituted imidazol‐2‐ylidenes are employed, 2‐cyanoimidazolium halide salts can be isolated. These salts maintain an electrophilic cyano group and are precursors to thermally stable high nitrogen content imidazolium tetrazolides.
Knowledge and resilience
Authors: Lau Joe Yen-fong 
Published: September 2015

AbstractKalisch et al. regard a positive appraisal style as the mechanism for promoting resilience. I argue that knowledge can enhance resilience without affecting appraisal style. Furthermore, the relationship between positive appraisals and resilience ought to be mediated by knowledge and is not monotonic. Finally, I raise some questions about how appraisals fit into the dual-process model of the mind.
Positive appraisal style: The mental immune system?
Authors: Luyten Laura , Boddez Yannick , Hermans Dirk 
Published: September 2015

AbstractInstead of converging to one, all-embracing resilience mechanism – that is, positive appraisal style – we encourage complementary research strategies, exploring both vulnerabilities and resilience factors, much like the biomedical sciences combine insights from pathophysiology and immunology. Furthermore, we argue that research with a strong focus on one central resilience mechanism may overlook or undervalue other processes that can aid in maintaining mental health.
Understanding Agent-Oriented Software Engineering methodologies
Authors: Gómez-Sanz Jorge J. , Fuentes-Fernández Rubén 
Published: September 2015

AbstractFor many years, the progress in agent-oriented development has focused on tools and methods for particular development phases. This has not been enough for the industry to accept agent technology as we expected. Our hypothesis is that the Agent-Oriented Software Engineering (AOSE) community has not recognized the kind of development methods that industry actually demands. We propose to analyze this hypothesis starting with a more precise definition of what an AOSE methodology should be. This definition is the first step for a review of the current progress of an illustrative selection of methodologies, looking for missing elements and future lines of improvement. The result is an account of how well the AOSE community is meeting the software lifecycle needs. It can be advanced that AOSE methodologies are far from providing all the answers industry requires and that effort has grounded mainly in requirements, design, and implementation phases.
Software engineering for self-organizing systems
Authors: Parunak H. Van Dyke , Brueckner Sven A. 
Published: September 2015

AbstractSelf-organizing software systems are an increasingly attractive approach to highly distributed, decentralized, dynamic applications. In some domains (such as the Internet), the interaction of originally independent systems yields a self-organizing systemde facto, and engineers must take these characteristics into account to manage them. This review surveys current work in this field and outlines its main themes, identifies challenges for future research, and addresses the continuity between software engineering in general and techniques appropriate for self-organizing systems.