bluuebunny/crossref_metadata_2025_split huggingface dataset:
Improving performance by Na doping of a buffer layer—chemical and electronic structure of the InxSy:Na/CuIn(S,Se)2 thin‐film solar cell interface
Authors: Hauschild Dirk , Meyer Frank , Benkert Andreas , Kreikemeyer‐Lorenzo Dagmar , Dalibor Thomas , Palm Jörg , Blum Monika , Yang Wanli , Wilks Regan G. , Bär Marcus , Reinert Friedrich , Heske Clemens , Weinhardt Lothar 
Published: February 2018

AbstractDoping an indium sulfide buffer layer with sodium is a promising route to replace the “state‐of‐the‐art” CdS buffer layer in chalcopyrite‐based thin‐film solar cells, as it achieves efficiencies as high as 17.9% for large‐area devices (30 cm × 30 cm). We report on the chemical and electronic structure of the InxSy:Na/CuIn(S,Se)2 (CISSe) interface for thin‐film solar cells by means of photoelectron, soft x‐ray emission, and inverse photoemission spectroscopy. For as‐deposited InxSy:Na buffer layers, we find a sulfur‐poor surface and, in comparison to undoped InxSy and the standard CdS buffer, derive a large electronic surface band gap of 2.60 ± 0.11 eV. The conduction band offset at the buffer/absorber interface is a spike of 0.32 ± 0.10 eV. After annealing at 200°C to simulate the thermal load of subsequent cell manufacturing processes, an additional diffusion of copper and selenium from the absorber towards the buffer layer surface is observed, leading to a distinct electronic surface band gap decrease of the InxSy:Na buffer layer (to 2.11 ± 0.11 eV). We speculate that the diffusion of absorber elements causes a band gap widening at the former absorber surface and that both effects lead to a reduction of the conduction band spike for the buried InxSy:Na/CISSe interface after annealing.
Vinyl homo/copolymerization of norbornene and ethylene using sterically enhanced 1,2‐bis(arylimino)acenaphthene–palladium precatalysts
Authors: Zeng Yanning , Mahmood Qaiser , Zhang Qiuyue , Liang Tongling , Sun Wen‐Hua 
Published: February 2018

ABSTRACTA family of unsymmetrical 1,2‐bis(imino)acenaphthene‐palladium methyl chloride complexes [1‐[2,6‐{(C6H5)2CH}2‐ 4‐{C(CH3)3}‐C6H2N]‐2‐(ArN)C2C10H6]PdMeCl (Ar = 2,6‐Me2PhPd1, 2,6‐Et2PhPd2, 2,6‐iPr2PhPd3, 2,4,6‐Me3PhPd4, 2,6‐Et2‐4‐MePhPd5) have been prepared and fully characterized by1H/13C NMR, FTIR spectroscopies, and elemental analysis. X‐ray diffraction analysis ofPd2complex revealed a square planar geometry. Upon activation with methylaluminoxane, all the palladium complexes displayed high activities for norbornene (NBE) homo‐polymerization producing insoluble polymer. For the copolymerization of NBE with ethylene,Pd4complex exhibited good activities with high incorporation of ethylene (up to 59.2–77.4%) and the resultant copolymer showed high molecular weights as maximum as 150.5 kg mol−1. © 2018 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem.2018,56, 922–930
Modulated release from implantable ocular silicone oil tamponade drug reservoirs
Authors: Cauldbeck Helen , Le Hellaye Maude , McDonald Tom O. , Long Mark , Williams Rachel L. , Rannard Steve P. , Kearns Victoria R. 
Published: February 2018

ABSTRACTComplicated cases of retinal detachment can be treated with silicone oil tamponades. There is the potential for silicone oil tamponades to have adjunctive drug releasing behaviour within the eye, however the lipophilic nature of silicone oil limits the number of drugs that are suitable, and drug release from the hydrophobic reservoir is uncontrolled. Here, a radiometric technique was developed to accurately measure drug solubility in silicone oil and measure release into culture media. All‐trans retinoic acid (atRA), a lipophilic drug known to act as an anti‐proliferative within the eye, was used throughout this work. Chain‐end modification of polydimethylsiloxane with atRA produced a polydimethylsiloxane retinoate (PDMS‐atRA), which was used as an additive to silicone oil to modify the solvent environment within the silicone oil and the distribution coefficient. Blends of PDMS‐atRA and silicone oil containing different concentrations of free atRA were produced. The presence of PDMS‐atRA in silicone oil had a positive effect on atRA solubility and the longevity of release in vitro. The drug release period was independent of atRA starting concentration and dependent on the PDMS‐atRA concentration in the blend. A clinically relevant release period of atRA over 7 weeks from a silicone oil blend with PDMS‐atRA was observed. © 2018 The Authors. Journal of Polymer Science Part A: Polymer Chemistry Published by Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2018, 56, 938–946
Tuning ‘Stokes Shift’ and ICT Character by Varying the Donor Group in Imidazo[1,5 a]pyridines: A Combined Optical, DFT, TD‐DFT and NLO Approach
Authors: Mohbiya Dhanraj R. , Sekar Nagaiyan 
Published: February 2018

AbstractImidazo[1, 5a]pyridine based novel donor‐acceptor dyes (2a‐e) with the large Stokes shift (ca. 140–200 nm) were synthesized and characterized. We report on the steady‐state and nanosecond time‐resolved emission studies of 2a‐e in different microenvironments which reveal that the dyes 2a‐c (average lifetime of 0.65, 1.36 and 1.63 ns respectively) perform reversible proton motion in chloroform due to variable donor group present at the para position of substituted phenyl group attached to imidazopyridine core as an acceptor group whereas 2d and 2e (average lifetime of 3.50 and 4.06 ns respectively) compete with 2a‐c in agreement with considerable intramolecular charge transfer (ICT) characteristics. Solvent polarity plots viz. Lippert‐Mataga, McRae, and Bakhshiev equation furnish the confirmation of ICT character. Density functional theory (DFT) calculations [(B3LYP/6‐311++G(d, p)] provide the information of structural as well as the electronic properties of dyes 2a‐e. Natural bond orbital (NBO) analyses enlighten the nature of the charge or proton transfer within the selected donor‐acceptor orbital interaction with the large energy of stabilization (the donor‐acceptor orbital interactions increases in the order 2a > 2b > 2c > 2d > 2e). The large difference in dipole moment (ca. 1.57‐21.55 D) results in a strong non‐linear optical (NLO) properties. The NLO properties were evaluated theoretically as well as spectroscopically in solvents of different polarities and the resulting hyperpolarizabilities fall within the expected limiting values. These results bring new findings in coupled ICT and proton transfer reactions which will be useful for further research and promising applications in sensing polarity or H‐bonding of microenvironments similar to that of the biological ones.
QM/MM Study of the Dephosphorylation Mechanism of Adenosine 5′‐(β,γ‐Imido)triphosphate Catalyzed by Sulfolobus Tokodaii Hexokinase
Authors: Wang Jinhu , Wang Zhiguo , Ling Baoping , Yin Hongqing , Zhang Xian‐Man , Liu Xuejing 
Published: February 2018

AbstractAdenosine triphosphate (ATP) bound hexokinase crystal structure is important for understanding the functions of hexokinase at the atomic level, but it is hard to obtain such complex because of the easy hydrolysis of ATP. Adenosine 5′‐(β,γ‐imido)triphosphate (AMP‐PNP) is a commonly used non‐hydrolysable ATP analogue for co‐crystallization with many proteins, but the AMP‐PNP function towards hexokinase is still unknown in the literature. In the present paper, we would like to report the dephosphorylation mechanisms of AMP‐PNP catalyzed by the wild‐type Sulfolobus tokodaii hexokinase (StHK) and T116A mutant using quantum mechanical/molecular mechanical (QM/MM) method. The catalytic reactions proceed via a phosphate transfer, followed by a proton transfer in these models. Both StHK and T116A mutant catalyzed reactions are endothermic. The phosphate transfer reaction is the rate‐determining step, and their energy barriers are 15.95 and 22.71 kcal⋅mol−1 for StHK and T116A mutant, respectively. Comparison of the ATP dephosphorylation shows that the catalytic processes by the wild‐type and T116A mutated StHK are passivated. The passivation has been attributed to the linking –NH group of AMP‐PNP. The results are meaningful to a better understand of hexokinase and the functions of AMP‐PNP in cocrystallization.
Effect of Bile Salt Aggregates on the Prototropic Equilibria of Harmine, a Fluorescent β‐Carboline Alkaloid
Authors: Das Konoya , Satpathi Sagar , Hazra Partha 
Published: February 2018

AbstractInterconversion between different ground and excited state prototropic forms of harmine (cation, neutral and zwitterionic forms) in presence of bile salt aggregates has been monitored using steady state and time‐resolved fluorescence spectroscopic techniques. The existence of two binding pockets in bile salt assembly with distinctly different polarity preferences gives rise to significant modulation in the prototropic equilibrium in terms of conversion of cation→neutral and cation*→zwitterionic* in the ground and excited states, respectively. The excited state conversion of cation*→zwitterionic* has been confirmed by both TRANES and TRES profiles and a clear iso‐emissive point indicates an excited state equilibrium between cation and zwitterionic forms. We have also observed that small variations in the hydrophilic head groups of the bile salt monomers changes the spectral feature of harmine appreciably. In non‐conjugated bile salt (NaC), both cation→neutral and cation*→zwitterionic* conversions occur while, in conjugated bile salt (NaTC) conversion from cation*→zwitterionic* is not observed due to stronger electrostatic interactions of C with NaTC head group. The coexistence of cation, neutral and zwitterionic forms in the excited state gives rise to simultaneous emission from three prototropic forms in NaC, which has not been previously observed at neutral pH.
Synthesis and Characterization of Magnesium Hydroxide & Cerium Oxide Composite: Application in Organic Transformation
Authors: Tomar Ravi , Rathee Garima , Chandra Ishita , Kumar Neeraj , Tomar Vartika , Chandra Ramesh 
Published: February 2018

AbstractA new catalytic route was established for oxidation of alcohols, imines formation, and knoevenagel condensation. Magnesium hydroxide and cerium oxide composite was synthesized using co‐precipitation method and was employed in various organic transformations like oxidation, imines formation and knoevenagel condensation. Magnesium hydroxide and cerium oxide composite was characterized by fourier‐transform Infrared (FT‐IR), X‐ray diffraction (XRD), scanning electron microscope (SEM) techniques. The effect of temperature, amount of catalyst, different solvents, and time‐course were performed to find out the optimization condition for these three organic transformations.
TiO2, MoS2, and TiO2/MoS2 Heterostructures for Use in Organic Dyes Degradation
Authors: Wang Congcong , Zhan Yi , Wang Zhiyong 
Published: February 2018

AbstractAfter a first‐principles calculation, the calculated energy gaps of TiO2, MoS2 and TiO2/MoS2 were found to be 2.35 eV, 1.68 eV and 1.95 eV, respectively. The conduction‐band bottom of anatase TiO2 was determined by the electronic distribution of the Ti (d) orbit, and the valence‐band top of anatase TiO2 was determined by the electronic distribution of the O (p) orbit. The conduction‐band bottom of the MoS2 was determined by the electronic distribution of the Mo (d) orbit, and the valence‐band top of MoS2 was determined by a hybridization of S (p) orbit and Mo (d) orbit. The conduction‐band bottom of TiO2/MoS2 was determined by a hybridization of the Mo (d) orbit, the Ti (d) orbit and the S (p) orbit, and the valence‐band top of TiO2/MoS2 was determined by a hybridization of the S (p) orbit, the O (p) orbit and the Mo (d) orbit. The MoS2 nanoflowers, MoS2 nanorods and the TiO2/MoS2 heterostructures were synthesised through a simple hydrothermal procedure. Photocatalytic degradation experiments demonstrated photodegradation of the TiO2/MoS2 heterostructures was 99.62% for rhodamine B, 96.42% for methylene blue and 87.45% for methyl orange.
Mobolic: An automated approach to exercising mobile application GUIs using symbiosis of online testing technique and customated input generation
Authors: Arnatovich Yauhen Leanidavich , Wang Lipo , Ngo Ngoc Minh , Soh Charlie 
Published: February 2018

SummaryThe increasingly prevalent use of mobile devices has raised the popularity of mobile applications. Therefore, automated testing of mobile applications has become an extremely important task. However, it is still a challenge to automatically generate tests with high coverage for mobile applications due to their specific nontrivial structure and the highly interactive nature of graphical user interfaces (GUIs). In this paper, we propose a novel automated GUI testing technique for mobile applications, namely, Mobolic. In this approach, tests with high coverage are automatically generated and executed by combining the online testing technique and customated input generation. Employing the online testing technique, Mobolic systematically explores the app GUI without falling in a loop. It generates relevant events “on the fly” that are followed by an immediate execution. In addition, involving the customated input generation, Mobolic automatically generates relevant user inputs such as user‐predefined, concrete, or random ones. We implemented Mobolic and evaluated its performance on 10 real‐world open‐source Android applications. Our experimental results show the effectiveness and efficiency of Mobolic in terms of achieved code coverage and overall exercising time.
Hardware trace reconstruction of runtime compiled code
Authors: Sharma Suchakrapani Datt , Dagenais Michel R. 
Published: February 2018

SummaryHardware tracing has emerged as a low‐cost technique to analyze systems at a very fine granularity, thus mitigating the need for software‐only trace approaches for performance analysis. State‐of‐the‐art trace hardware on modern Intel and ARM processors allows recording change‐of‐flow instructions in executable binaries, such as branches, for off‐line reconstruction. This conventional userspace–based trace reconstruction, however, is not robust enough in the common scenarios where runtime code is being generated, compiled, and executed. We therefore propose a novel kernel‐assisted mechanism called FlowJIT to reconstruct hardware traces with a low overhead of around 1.3 μs per code page modification event. We further show the efficacy or our technique with the help of 2 illustrative usecases that cover the JIT compiled code scenario and a same‐page instruction modification scenario. Our implementation has been open sourced as a patch for the Linux kernel.
Modeling the Responses of Alligator Gar Populations to Harvest under Various Length‐Based Regulations: Implications for Conservation and Management
Authors: Smith Nathan G. , Daugherty Daniel J. , Schlechte J. Warren , Buckmeier David L. 
Published: February 2018

AbstractInterest in managing Alligator GarAtractosteus spatulapopulations as a unique sport fishery has increased over the past decade, but despite this interest population responses to harvest are poorly understood. Fishing regulations for Alligator Gars vary throughout their distribution; however, to date most regulations have focused on a daily creel limit. We developed an age‐structured dynamic‐pool model in R to (1) quantify the population‐level effects of exploitation and (2) evaluate how these effects would be altered under a suite of length‐based fishing regulations. The model was parameterized based primarily on empirically estimated dynamic rates for Texas Alligator Gar populations. For each model scenario, we calculated the mean and variance of the number of trophy fish in the population, the population size, the spawning potential ratio, and the fishery yield over a 100‐year period. Alligator Gar populations were highly sensitive to exploitation in our model simulations. An exploitation rate of 7% caused the average population size to decline by 50%, and a rate of only 3% halved the number of trophy fish available in the population. Under no length restrictions, recruitment overfishing occurred above an exploitation rate of 6.5%, while yield was maximized at only 9% exploitation. Based on our model results, the use of length limits may provide some options for sustaining existing trophy Alligator Gar fisheries under increased effort and could allow anglers to catch and even harvest more trophy‐size fish. Given the sensitivity of long‐lived periodic life history strategists to exploitation and the benefits that length‐based regulations can provide, we encourage managers to consider such regulations to increase resilience to exploitation and improve fishery quality.
Alligator Gars in Texas Coastal Bays: Long‐Term Trends and Environmental Influences
Authors: Daugherty Daniel J. , Schlechte J. Warren , McDonald Dusty L. 
Published: February 2018

AbstractRecognition of the recreational and conservation value of the Alligator GarAtractosteus spatulahas spurred efforts to understand its biology, ecology, and status in river–reservoir systems throughout their range. However, Alligator Gars have also been found in the coastal bays that link these rivers to the Gulf of Mexico. Little is known about the species in saltwater environments or their potential role in coastal fish communities. For that reason, we analyzed 37 years (1975–2012) of standardized gill‐net catches of Alligator Gars in 10 Texas bays to characterize spatiotemporal trends in abundance and size structure and identify influential environmental covariates. Over 28,000 Alligator Gars (113–2,040 mmTL) were collected during 24,756 net‐nights of effort. The species was generally omnipresent both spatially and temporally; however, catch per unit effort varied by two orders of magnitude and was both cyclical and synchronous among bays. Trends in catch and size structure were consistent in most bays, which is indicative of stable abundance and dynamic rates. Current salinity and freshwater inflows, as well as catch rates, salinity, and freshwater inflows during the previous sampling year, explained significant proportions of the variation in catch in all but one system. Generally, periods of increased catch were associated with lower salinity and higher freshwater inflow, though Alligator Gars continued to be collected at salinities over 35‰. Analyses revealed that Alligator Gar catches in Texas bays were similar to or considerably greater than those of Bull SharksCarcharhinus leucas, which are considered the most abundant top predator in these systems. The broad distribution of the Alligator Gars along the coast, coupled with its high relative abundance, highlight the need to understand the species’ role in coastal food webs and ecosystem function, with the ultimate goal of improving our ability to manage both Alligator Gar populations and coastal communities.
Contact angle selection for interfaces in growing domains
Authors: Monteiro Rafael , Scheel Arnd 
Published: February 2018

AbstractWe study interfaces in an Allen‐Cahn equation, separating two metastable states. Our focus is on a directional quenching scenario, where a parameter renders the system bistable in a half plane and monostable in its complement, with the region of bistability expanding at a fixed speed. We show that the growth mechanism selects a contact angle between the boundary of the region of bistability and the interface separating the two metastable states. Technically, we focus on a perturbative setting in a vicinity of a symmetric situation with perpendicular contact. The main difficulty stems from the lack of Fredholm properties for the linearization in translation invariant norms. We overcome those difficulties establishing Fredholm properties in weighted spaces and farfield‐core decompositions to compensate for negative Fredholm indices.
Tectonic stress regime in the 2003–2004 and 2012–2015 earthquake swarms in the Ubaye Valley, French Alps
Authors: Fojtíková Lucia , Vavryčuk Václav 
Published: February 2018

AbstractWe study two earthquake swarms that occurred in the Ubaye Valley, French Alps within the past decade: the 2003–2004 earthquake swarm with the strongest shock of magnitude ML = 2.7, and the 2012–2015 earthquake swarm with the strongest shock of magnitude ML = 4.8. The 2003–2004 seismic activity clustered along a 9-km-long rupture zone at depth between 3 and 8 km. The 2012–2015 activity occurred a few kilometres to the northwest from the previous one. We applied the iterative joint inversion for stress and fault orientations developed by Vavryčuk (2014) to focal mechanisms of 74 events of the 2003–2004 swarm and of 13 strongest events of the 2012–2015 swarm. The retrieved stress regime is consistent for both seismic activities. Theσ3principal axis is nearly horizontal with azimuth of ~ 103°. Theσ1andσ2principal axes are inclined and their stress magnitudes are similar. The active faults are optimally oriented for shear faulting with respect to tectonic stress and differ from major fault systems known from geological mapping in the region. The estimated low value of friction coefficient at the faults 0.2–0.3 supports an idea of seismic activity triggered or strongly affected by presence of fluids.
The Impact of Financial Conflict of Interest on Surgical Research: An Observational Study of Published Manuscripts
Authors: Cherla Deepa V. , Viso Cristina P. , Olavarria Oscar A. , Bernardi Karla , Holihan Julie L. , Mueck Krislynn M. , Flores‐Gonzalez Juan , Liang Mike K. , Adams Sasha D. 
Published: February 2018

AbstractBackgroundSubstantial discrepancies exist between industry‐reported and self‐reported conflicts of interest (COI). Although authors with relevant, self‐reported financial COI are more likely to write studies favorable to industry sponsors, it is unknown whether undisclosed COI have the same effect. We hypothesized that surgeons who fail to disclose COI are more likely to publish findings that are favorable to industry than surgeons with no COI.MethodsPubMed was searched for articles in multiple surgical specialties. Financial COI reported by surgeons and industry were compared. COI were considered to be relevant if they were associated with the product(s) mentioned by an article. Primary outcome was favorability, which was defined as an impression favorable to the product(s) discussed by an article and was determined by 3 independent, blinded clinicians for each article. Primary analysis compared incomplete self‐disclosure to no COI. Ordered logistic multivariable regression modeling was used to assess factors associated with favorability.ResultsOverall, 337 articles were reviewed. There was a high rate of discordance in the reporting of COI (70.3%). When surgeons failed to disclose COI, their conclusions were significantly more likely to favor industry than surgeons without COI (RR 1.2, 95% CI 1.1–1.4, p < 0.001). On multivariable analysis, any COI (regardless of relevance, disclosure, or monetary amount) were significantly associated with favorability.ConclusionsAny financial COI (disclosed or undisclosed, relevant or not relevant) significantly influence whether studies report findings favorable to industry. More attention must be paid to improving research design, maximizing transparency in medical research, and insisting that surgeons disclose all COI, regardless of perceived relevance.