bluuebunny/crossref_metadata_2025_split huggingface dataset:
Data‐driven execution of fast multipole methods
Authors: Ltaief Hatem , Yokota Rio 
Published: October 2013

SUMMARYFast multipole methods (FMMs) have complexity, are compute bound, and require very little synchronization, which makes them a favorable algorithm on next‐generation supercomputers. Their most common application is to accelerate N‐body problems, but they can also be used to solve boundary integral equations. When the particle distribution is irregular and the tree structure is adaptive, load balancing becomes a non‐trivial question. A common strategy for load balancing FMMs is to use the work load from the previous step as weights to statically repartition the next step. The authors discuss in the paper another approach based on data‐driven execution to efficiently tackle this challenging load balancing problem. The core idea consists of breaking the most time‐consuming stages of the FMMs into smaller tasks. The algorithm can then be represented as a directed acyclic graph where nodes represent tasks and edges represent dependencies among them. The execution of the algorithm is performed by asynchronously scheduling the tasks using the queueing and runtime for kernels runtime environment, in a way such that data dependencies are not violated for numerical correctness purposes. This asynchronous scheduling results in an out‐of‐order execution. The performance results of the data‐driven FMM execution outperform the previous strategy and show linear speedup on a quad‐socket quad‐core Intel Xeon system.Copyright © 2013 John Wiley & Sons, Ltd.
Real‐Time Monitoring of the Dephosphorylating Activity of Protein Tyrosine Phosphatases Using Microarrays with 3‐Nitrophosphotyrosine Substrates
Authors: van Ameijde Jeroen , Overvoorde John , Knapp Stefan , den Hertog Jeroen , Ruijtenbeek Rob , Liskamp Rob M. J. 
Published: October 2013

AbstractPhosphatases and kinases regulate the crucial phosphorylation post‐translational modification. In spite of their similarly important role in many diseases and therapeutic potential, phosphatases have received arguably less attention. One reason for this is a scarcity of high‐throughput phosphatase assays. Herein, a new real‐time, dynamic protein tyrosine phosphatase (PTP) substrate microarray assay measuring product formation is described. PTP substrates comprising a novel 3‐nitrophosphotyrosine residue are immobilized in discrete spots. After reaction catalyzed by a PTP a 3‐nitrotyrosine residue is formed that can be detected by specific, sequence‐independent antibodies. The resulting microarray was successfully evaluated with a panel of recombinant PTPs and cell lysates, which afforded results comparable to data from other assays. Its parallel nature, convenience, and low sample requirements facilitate investigation of the therapeutically relevant PTP enzyme family.
Early‐Stage Comparative Sustainability Assessment of New Bio‐based Processes
Authors: Patel Akshay D. , Meesters Koen , den Uil Herman , de Jong Ed , Worrell Ernst , Patel Martin K. 
Published: October 2013

AbstractOur increasing demand for materials and energy has put critical roadblocks on our path towards a sustainable society. To remove these roadblocks, it is important to engage in smart research and development (R&D). We present an early‐stage sustainability assessment framework that is used to analyze eight new bio‐based process alternatives developed within the CatchBio research consortium in the Netherlands. This assessment relies on a multi‐criteria approach, integrating the performance of chemical conversions based on five indicators into an index value. These indicators encompass economics, environmental impact, hazards and risks thereby incorporating elements of green chemistry principles, and techno‐economic and life cycle assessments. The analyzed bio‐based options target the production of fuels and chemicals through chemical catalysis. For each bio‐based process, two R&D stages (current laboratory and expected future) are assessed against a comparable conventional process. The multi‐criteria assessment in combination with the uncertainty and scenario analysis shows that the chemical production processes using biomass as feedstock can provide potential sustainability benefits over conventional alternatives. However, further development is necessary to realize the potential benefits from biomass gasification and pyrolysis processes for fuel production. This early stage assessment is intended as an input for R&D decision making to support optimal allocation and utilization of resources to further develop promising bio‐based processes.
Efficiency Enhancement of Dye‐Sensitized Solar Cells by the Addition of an Oxidizing Agent to the TiO2 Paste
Authors: Ko Kwan‐Woo , Lee Minoh , Sekhon S. S. , Balasingam Suresh Kannan , Han Chi‐Hwan , Jun Yongseok 
Published: October 2013

AbstractThe addition of various amounts of a strong oxidizing agent (3,5‐dinitrosalicyclic acid, DNSA) to TiO2 paste enhances the solar‐to‐electrical‐energy conversion efficiency of the corresponding dye‐sensitized solar cells (DSSCs). Maximum performance was obtained from a device that was fabricated by using a TiO2 paste with 2 wt % DNSA, which showed a short‐circuit current density of 17.88 mA cm−2, an open‐circuit voltage of 0.78 V, and an overall conversion efficiency of 9.62 %, which was an improvement in comparison to reference cells without DNSA. This improvement was rationalized in terms of the amount of residual carbon (formed due to the oxidation of binders) remaining on the TiO2 surface. Addition of a larger amount of oxidizing agent led to a smaller amount of residual carbon on the TiO2 surface. This smaller amount of residual carbon enhanced the adsorption of a larger number of dye molecules on the TiO2 surface. The addition of an oxidizing agent facilitated the removal of more residual organic species during the high‐temperature calcination process while causing no change in the surface morphology and microstructure of the TiO2 film.
Phase Transition in Dust Clusters with Different Charging Processes
Authors: Gueddaoui H. , Djebli M. 
Published: October 2013

AbstractRandom charging processes effects on ground‐state configurations and phase transition of a finite system have been investigated in terms of Hamiltonian system. The particles interact through a screened Yukawa potential and are confined by a two‐dimensional parabolic potential. Numerical simulation was performed at low temperature for charging processes by particles collection and by photoemission. Results show that the charge fluctuation changes significantly the ground‐state configurations only in the case of the photoemission charging process and give rise to a change on the melting characteristics. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
A preliminary examination of a nonpurging compensatory eating disorder
Authors: Davis Heather A. , Holland Lauren A. , Keel Pamela K. 
Published: October 2013

ObjectiveTo evaluate correlates of a compensatory eating disorder (CED) characterized by recurrent nonpurging compensatory behaviors in the absence of objectively large binge episodes among normal weight individuals who endorse undue influence of weight/shape on self‐evaluation as possible indicators of clinical significance and distinctiveness.MethodWomen with CED (n = 20), women with bulimia nervosa (BN) (n = 20), and controls (n = 20) completed an interview and questionnaires assessing eating disorder and general psychopathology and weight history.ResultsCompared with controls, women with CED reported significantly greater body image disturbance and disordered eating, higher anxiety proneness, increased perfectionism, and greater weight suppression. Compared with BN, CED was associated with significantly less body image disturbance, disordered eating, weight suppression, and lower likelihood of being overweight in childhood. However, CED and BN did not differ on anxiety proneness or perfectionism.DiscussionCED merits further examination to determine whether it is a clinically significant and distinct eating disorder. © 2013 Wiley Periodicals, Inc. (Int J Eat Disord 2014; 47:239–243)
Diet analysis by next‐generation sequencing indicates the frequent consumption of introduced plants by the critically endangered red‐headed wood pigeon (Columba janthina nitens) in oceanic island habitats
Authors: Ando Haruko , Setsuko Suzuki , Horikoshi Kazuo , Suzuki Hajime , Umehara Shoko , Inoue‐Murayama Miho , Isagi Yuji 
Published: October 2013

AbstractOceanic island ecosystems are vulnerable to the introduction of alien species, and they provide a habitat for many endangered species. Knowing the diet of an endangered animal is important for appropriate nature restoration efforts on oceanic islands because introduced species may be a major component of the diets of some endangered species. DNA barcoding techniques together with next‐generation sequencing may provide more detailed information on animal diets than other traditional methods. We performed a diet analysis using 48 fecal samples from the critically endangered red‐headed wood pigeon that is endemic to the Ogasawara Islands based on chloroplast trnL P6 loop sequences. The frequency of each detected plant taxa was compared with a microhistological analysis of the same sample set. The DNA barcoding approach detected a much larger number of plants than the microhistological analysis. Plants that were difficult to identify by microhistological analysis after being digested in the pigeon stomachs were frequently identified only by DNA barcoding. The results of the barcoding analysis indicated the frequent consumption of introduced species, in addition to several native species, by the red‐headed wood pigeon. The rapid eradication of specific introduced species may reduce the food resources available to this endangered bird; thus, balancing eradication efforts with the restoration of native food plants should be considered. Although some technical problems still exist, the trnL approach to next‐generation sequencing may contribute to a better understanding of oceanic island ecosystems and their conservation.
Threats and knowledge gaps for ecosystem services provided by kelp forests: a northeast Atlantic perspective
Authors: Smale Dan A. , Burrows Michael T. , Moore Pippa , O'Connor Nessa , Hawkins Stephen J. 
Published: October 2013

AbstractKelp forests along temperate and polar coastlines represent some of most diverse and productive habitats on the Earth. Here, we synthesize information from >60 years of research on the structure and functioning of kelp forest habitats in European waters, with particular emphasis on the coasts of UK and Ireland, which represents an important biogeographic transition zone that is subjected to multiple threats and stressors. We collated existing data on kelp distribution and abundance and reanalyzed these data to describe the structure of kelp forests along a spatial gradient spanning more than 10° of latitude. We then examined ecological goods and services provided by kelp forests, including elevated secondary production, nutrient cycling, energy capture and flow, coastal defense, direct applications, and biodiversity repositories, before discussing current and future threats posed to kelp forests and identifying key knowledge gaps. Recent evidence unequivocally demonstrates that the structure of kelp forests in the NE Atlantic is changing in response to climate‐ and non‐climate‐related stressors, which will have major implications for the structure and functioning of coastal ecosystems. However, kelp‐dominated habitats along much of the NE Atlantic coastline have been chronically understudied over recent decades in comparison with other regions such as Australasia and North America. The paucity of field‐based research currently impedes our ability to conserve and manage these important ecosystems. Targeted observational and experimental research conducted over large spatial and temporal scales is urgently needed to address these knowledge gaps.
Sap flow and trunk maximum daily shrinkage (MDS) measurements for diagnosing water status of Populus euphratica in an inland river basin of Northwest China
Authors: Ma Jian‐Xin , Huang Xiang , Li Wei‐Hong , Zhu Cheng‐Gang 
Published: October 2013

ABSTRACTUsing sap flow flux density and trunk maximum daily shrinkage (MDS) as the main plant‐based water stress indicators and combined with soil salinity parameters and plant population characteristics, water statuses of Populus euphratica were diagnosed. Based on these parameters, optimal groundwater depth for maintaining the development of natural P. euphratica were explored in middle and lower reaches of the Tarim River. When excluding the impact of soil salinity and climatic factors, our results demonstrated that sap flow flux density in P. euphratica decreases with increase groundwater depth and that such a negative correlation is significant. It also showed that MDS has a significant positive correlation with groundwater depth. When the water table depth reached 4.5–5.0 m, our study showed a significant reduction in sap flow flux density changes of P. euphratica apparent and increasing MDS, indicating that the growth of P. euphratica is under drying stress, and the plant adapts to the environment through reducing transpirational water consumption by self‐regulation. When water table is in the range of 4–6 m, the populations characteristics (coverage, density and frequency) of P. euphratica under different groundwater depth reached the maximums. We conclude that groundwater depth between 4.5 and 5.0 m is the optimum restoring P. euphratica and its ecosystem in the middle and lower reaches of the Tarim River. Copyright © 2013 John Wiley & Sons, Ltd.
Photoluminescent Metal–Organic Frameworks – Rapid Preparation, Catalytic Activity, and Framework Relationships
Authors: Silva Patrícia , Ananias Duarte , Bruno Sofia M. , Valente Anabela A. , Carlos Luís D. , Rocha João , Almeida Paz Filipe A. 
Published: October 2013

AbstractAn optimized microwave‐assisted synthesis has been used to prepare an isotypical series of 3D Ln3+ metal–organic frameworks (MOFs) based on residues of 2,5‐pyridinedicarboxylic (pydc), namely, [Ln2(pydc)3(H2O)2] with Ln3+ = Ce3+ (1), (La0.95Eu0.05)3+ (1‐LaEu), (La0.95Tb0.05)3+ (1‐LaTb), and (La0.90Eu0.05Tb0.05)3+ (1‐LaEuTb). The materials can be readily isolated as microcrystals after 1 min of reaction time at 120 °C. The compounds have been extensively studied in the solid state by vibrational spectroscopy (FTIR and FT‐Raman), thermogravimetry, powder X‐ray diffraction, elemental analysis, and electron microscopy (SEM, SEM mapping, and TEM). The structural relationships between the isolated materials and other solids reported in the literature have been investigated in detail from a structural and topological perspective with attention focused on the different connectivities of the employed organic ligand. The 3D densely packed [Ln2(pydc)3(H2O)2] compounds are very similar to the previously reported microporous 3D [Ce2(pydc)2(Hpydc)(H2O)2]Cl·(9 + y)H2O; layered [{Ce2(pydc)2(Hpydc)2(H2O)4}·2H2O]n can be isolated at lower temperatures and transforms to [Ce2(pydc)3(H2O)2] under certain experimental conditions. Compound 1 is an effective solid catalyst for the ring opening of styrene with methanol under mild reaction conditions (55 °C) to give 2‐methoxy‐2‐phenylethanol in 100 % selectivity and ca. 80 % conversion. The mixed‐lanthanide materials are effective UV‐to‐visible light converters (red 1‐LaEu, green 1‐LaTb, and orange 1‐LaEuTb). The compounds have very high absolute emission quantum yields (43 % for 1‐LaEu and 75 % for 1‐LaTb) under indirect excitation of the UV ligand bands with lifetimes of 0.50 and 1.06 ms for 1‐LaEu and 1‐LaTb, respectively, and these properties result from effective intersystem crossing and ligand‐to‐metal transfer processes.
Water Oxidation Catalysis: Survey of Amorphous Binary Metal Oxide Films Containing Lanthanum and Late 3d Transition Metals
Authors: Zhang Cuijuan , Trudel Simon , Berlinguette Curtis P. 
Published: October 2013

AbstractA series of amorphous phases of binary metal oxide films formulated as LaMOx (M = Cr, Mn, Fe, Co, and Ni) were prepared by a photochemical metal–organic deposition (PMOD) process. The resultant films deposited on conducting glass demonstrate comparable or superior activities towards the oxygen evolution reaction (OER) when compared with crystalline materials of the same molecular formula. The trend in catalytic activity follows the M–OH bond strength and the enthalpy of formation of M(OH)3.
Insights on Growth and Nanoscopic Investigation of Uncommon Iron Oxide Polymorphs
Authors: Carraro Giorgio , Maccato Chiara , Bontempi Elza , Gasparotto Alberto , Lebedev Oleg I. , Turner Stuart , Depero Laura E. , Van Tendeloo Gustaaf , Barreca Davide 
Published: October 2013

AbstractSi(100)‐supported Fe2O3 nanomaterials were developed by a chemical vapor deposition (CVD) approach. The syntheses, which were performed at temperatures between 400 and 550 °C, selectively yielded the scarcely studied β‐ and ϵ‐Fe2O3 polymorphs under O2 or O2 + H2O reaction environments, respectively. Correspondingly, the observed morphology underwent a progressive evolution from interconnected nanopyramids to vertically aligned nanorods. The present study aims to provide novel insights into Fe2O3 nano‐organization by a systematic investigation of the system structure/morphology and of their interrelations with growth conditions. In particular, for the first time, the β‐ and ϵ‐Fe2O3 preparation process has been accompanied by a thorough multitechnique investigation, which, beyond X‐ray photoelectron spectroscopy (XPS) and field‐emission scanning electron microscopy (FESEM), is carried out by X‐ray diffraction (XRD), energy‐dispersive X‐ray spectroscopy (EDXS), atomic force microscopy (AFM), high‐resolution transmission electron microscopy (HRTEM), electron diffraction (ED), scanning TEM electron energy‐loss spectroscopy (STEM‐EELS), and high‐angle annular dark‐field STEM (HAADF‐STEM). Remarkably, the target materials showed a high structural and compositional homogeneity throughout the whole thickness of the nanodeposit. In particular, spatially resolved EELS chemical maps through the spectrum imaging (SI) technique enabled us to gain important information on the local Fe coordination, which is of crucial importance in determining the system reactivity. The described preparation method is in fact a powerful tool to simultaneously tailor phase composition and morphology of iron(III) oxide nanomaterials, the potential applications of which include photocatalysis, magnetic devices, gas sensors, and anodes for Li‐ion batteries.
Selective Confinement of Ruthenium Nanoparticles in Silica Nanotubes
Authors: Nguyen T. Trang , Ersen Ovidiu , Serp Philippe 
Published: October 2013

AbstractOne hundred percent confinement of ruthenium nanoparticles inside silica nanotubes was reached for the first time in bulk by a simple synthesis strategy involving the use of carbon nanotubes as template.
A Contribution to the Direct Observation of Transient Phosphanylidene Complexes [RP=W(CO)5] (R: Me, Ph): A Revisited Approach to Their Electronic Structure by UV‐Photoelectron Spectroscopy
Authors: Labat Stéphane , Miqueu Karinne , Sotiropoulos Jean‐Marc , Baylère Patrick , Pfister‐Guillouzo Geneviève , Huy Ngoc Hoa Tran , Mathey François 
Published: October 2013

AbstractAn original approach involving a coupling in the gas phase between flash vacuum thermolysis (FVT) and UV‐photoelectron spectroscopy (UV‐PES) allowed the transient terminal electrophilic phosphanylidene complex [MeP=W(CO)5] to be characterized; this is the first direct observation of this P–Me derivative. This approach also permitted the electronic structure of [PhP=W(CO)5] to be revisited and confirmed the results obtained with the methylated analogues. In contrast, [p‐NC–C6H4P=W(CO)5] proved to be too reactive to be detected under our experimental conditions. These [RP=W(CO)5] phosphanylidene complexes (R: Me, Ph) were identified by their ionization potentials, which are real “fingerprints”. These experimental data, supported by density functional calculations, give an overall electronic cartography of these transient species. For generation in the gas phase of these phosphanylidene complexes, the thermal degradation of two kinds of precursors were investigated. The joint experimental/theoretical approach allowed us to conclude that phosphanorbornadiene complexes are more suitable precursors than phosphirane complexes.
Kinugasa Reaction: A Direct One‐Pot Route to Highly Functionalized β‐Lactams
Authors: Khangarot Rama K. , Kaliappan Krishna P. 
Published: October 2013

AbstractThe β‐lactam antibiotics are among the most commonly prescribed drugs in the world and their importance has been demonstrated by the isolation and syntheses of several classes of these agents. Of the synthetic routes used to access this interesting scaffold, the Kinugasa reaction utilizes a convergent strategy based on cycloaddition between readily available terminal alkynes and nitrones. Asymmetric versions involving chiral catalysts, chiral auxiliaries or chiral substrates have also been reported. This article gives a brief overview of the Kinugasa reaction and of recent advances since its discovery.
9,11,12,14‐Tetraaryldibenzo[f,h]imidazo[1,2‐b]isoquinolines and Their Emission Responses to Solvent Polarity, Acidity, and Nitroarenes
Authors: Li Jichao , Hu Gongfang , Li Xihui , Hu Binbin , Wang Ningning , Lu Ping , Wang Yanguang 
Published: October 2013

Abstract9,11,12,14‐Tetraaryldibenzo[f,h]imidazo[1,2‐b]isoquinolines 3a–h were synthesized in moderate yields through the reaction of benzils with 1,3‐diphenyl‐2H‐cyclopenta[l]phenanthren‐2‐ones and ammonium acetate. The photophysical properties of the products in solutions and in thin films were investigated, and strong emissions ranging from 492 to 516 nm were observed in cyclohexane solutions. Moreover, 3h exhibited potential as a versatile fluorescent chemosensor for the detection of solvent polarity, acidity, or trace amounts of nitroaromatics.
p‐Nitrophenyl Ethylthioester in Enantioselective Organocatalytic Michael Additions: Different Behaviour of β‐Aryl and β‐Alkyl Enals
Authors: Duce Sara , Jorge María , Alonso Inés , Ruano José Luis García , Cid M. Belén 
Published: October 2013

AbstractAlthough several nucleophiles derived from arylacetic acids have been described in catalysis via iminium activation, none have presented good enantioselectivity and reactivity with both β‐alkyl and β‐aryl enals. This study on the Michael addition of p‐nitrophenylacetic thioesters suggests that this behavior is due to the different reactivity and distinct tendency to reversibility exhibited by these types of enal. Independent optimization of the conditions for β‐alkyl and β‐aryl enals provide good yields and enantioselectivities with both substrates, affording Michael adducts that are versatile building blocks for the preparation of an interesting variety of arylacetic acid derivatives.