bluuebunny/crossref_metadata_2025 huggingface dataset:
Shape-specific nanostructured protein mimics from de novo designed chimeric peptides
Authors: Jiang Linhai , Yang Su , Lund Reidar , Dong He
Published: December 2017

We experimentally and theoretically demonstrated the formation of well-defined trigonal-bipyramidal protein-mimics through self-assembly of “simple” de novo designed chimeric peptides.
Conformational control of nonplanar free base porphyrins: towards bifunctional catalysts of tunable basicity
Authors: Roucan M. , Kielmann M. , Connon S. J. , Bernhard S. S. R. , Senge M. O.
Published: December 2017

No metal needed: nonplanar free base porphyrins act as bifunctional organocatalysts revealing a new mode of action for porphyrins.
Folding induced supramolecular assembly into pH-responsive nanorods with a protein repellent shell
Authors: Otter R. , Klinker K. , Spitzer D. , Schinnerer M. , Barz M. , Besenius P.
Published: December 2017

ABA′ triblock peptide–polysarcosine–peptide conjugates fold into antiparallel β-sheets, which promotes the self-assembly into polysarcosine-shielded core–shell nanorods with protein repellent properties.
From biological enzyme to single atomic Fe–N–C electrocatalyst for efficient oxygen reduction
Authors: Jiang Wen-Jie , Hu Wei-Li , Zhang Qing-Hua , Zhao Ting-Ting , Luo Hao , Zhang Xing , Gu Lin , Hu Jin-Song , Wan Li-Jun
Published: December 2017

Inspired by metabolic processes in biological systems, animal blood as a biowaste rich in biological enzymes with molecular Fe–N centers was successfully explored to produce an efficient electrocatalyst with single atomic Fe–N–C active sites for oxygen reduction reaction.
Charge distribution and conformational stability effects of organic structure-directing agents on zeolite synthesis
Authors: Jo Donghui , Hong Suk Bong
Published: December 2017

Experimental and theoretical evidence for the charge distribution and conformational stability effects of organic structure-directing agents on zeolite synthesis in fluoride media is presented.
Ligand-induced decarbonylation in diphosphine-ligated palladium acetates [CH3CO2Pd((PR2)2CH2)]+ (R = Me and Ph)
Authors: Lesslie Michael , Yang Yang , Canty Allan J. , Piacentino Elettra , Berthias Francis , Maitre Philippe , Ryzhov Victor , O'Hair Richard A. J.
Published: December 2017

Isotope labelling, IR spectroscopy and DFT calculations reveal a novel ligand-induced decarbonylation reaction.
Cocrystal structure design for CH5134731 based on isomorphism
Authors: Tanida S. , Takata N. , Takano R. , Sakon A. , Ueto T. , Shiraki K. , Kadota K. , Tozuka Y. , Ishigai M.
Published: December 2017

The crystal engineering approach based on isomorphism succeeded in crystallizing a pharmaceutical cocrystal in the early stage.
Synthesis, structural characterization and magnetic properties of ordered mesoporous Pr1−xCaxMnO3 thin films
Authors: Androš Dubraja Lidija , Wang Di , Brezesinski Torsten
Published: December 2017

Continuous mesoporous praseodymium calcium manganite was prepared in thin-film form using a block copolymer template.
Solid–liquid equilibria for a pyrrolidinium-based common-cation ternary ionic liquid system, and for a pyridinium-based ternary reciprocal ionic liquid system: an experimental study and a thermodynamic model
Authors: Mirarabrazi Meysam , Stolarska Olga , Smiglak Marcin , Robelin Christian
Published: December 2017

DSC measurements and thermodynamic models are presented for a common-cation pyrrolidinium-based ternary system and a pyridinium-based ternary reciprocal system.
Combined quantum mechanical and molecular mechanical method for metal–organic frameworks: proton topologies of NU-1000
Authors: Wu Xin-Ping , Gagliardi Laura , Truhlar Donald G.
Published: December 2017

A force field is presented for NU-1000 and tested by electronically embedded QM/MM calculations, which yield accurate structures and relative energies for various proton topologies.
Multiscale simulations of ligand adsorption and exchange on gold nanoparticles
Authors: Gao Hui-Min , Liu Hong , Qian Hu-Jun , Jiao Gui-Sheng , Lu Zhong-Yuan
Published: December 2017

Multiscale simulations of CTAB/PEG-SH ligand adsorption and exchange kinetics on gold nanoparticles.
Theoretical study of non-Hammettvs.Hammett behaviour in the thermolysis and photolysis of arylchlorodiazirines
Authors: Peng Xing-Liang , Migani Annapaola , Li Quan-Song , Li Ze-Sheng , Blancafort Lluís
Published: December 2017

Calculations show that the different Hammett behaviour of arylchlorodiazirines is due to different mechanisms in the ground and excited state.
Organic dye-sensitized solar cells containing alkaline iodide-based gel polymer electrolytes: influence of cation size
Authors: Bettucci Ottavia , Saavedra Becerril Valeria , Bandara T. M. W. J. , Furlani Maurizio , Abrahamsson Maria , Mellander Bengt-Erik , Zani Lorenzo
Published: December 2017

Effect of cation size on the performances of dye-sensitized solar cells containing alkaline iodide-based gel electrolytes in combination with an organic dye was evaluated for the first time using a multidisciplinary approach.
Ambipolar charge transport in a bis-diketopyrrolopyrrole small molecule semiconductor with tunable energetic disorder
Authors: Zhou Jiyu , Bi Shiqing , Yang Shuo , Zhou Huiqiong , Zhang Yuan
Published: December 2017

Energetic disorder and activation energy in ambipolar OFETs based on a small molecule BTDPP2 are tuned by its crystallinity.
Passive sampling of DDT, DDE and DDD in sediments: accounting for degradation processes with reaction–diffusion modeling
Authors: Tcaciuc A. Patricia , Borrelli Raffaella , Zaninetta Luciano M. , Gschwend Philip M.
Published: December 2017

Applying passive sampling to reactive species may be a way to obtain information about in situ reactivity of compounds in sediments that occur on timescales of days to months.
Sea cucumber saponin liposomes ameliorate obesity-induced inflammation and insulin resistance in high-fat-diet-fed mice
Authors: Chen Cheng , Han Xiuqing , Dong Ping , Li Zhaojie , Yanagita Teruyoshi , Xue Changhu , Zhang Tiantian , Wang Yuming
Published: December 2017

Liposomes proved to be a good form for the intake of sea cucumber saponins, which exhibited better bioactivity in preventing diseases related to metabolic syndrome.
Thiazolium-derivative functionalized silver nanocomposites for suppressing bacterial resistance and eradicating biofilms
Authors: Dai Xiaomei , Zhao Yu , Li Junsheng , Li Sen , Lei Ruidong , Chen Xuelei , Zhang Xinge , Li Chaoxing
Published: December 2017

Commercial antibiotic therapies are becoming less efficient due to the emergence of bacterial resistance and the formation of bacterial biofilms.
New amphiphilic block copolymer-modified electrodes for supercapacitors
Authors: Wang Zhen , Tan Yongtao , Liu Ying , Niu Lengyuan , Kong Lingbin , Kang Long , Ran Fen
Published: December 2017

Herein, amphiphilic block copolymer-modified film electrodes were fabricated using poly(acrylic acid)-b-poly(acrylonitrile)-b-poly(acrylic acid) as a surface modifier, polyethersulfone as a matrix polymer, and activated carbon as an active substance by the phase separation method to enhance the wettability of the electrodes.
The synthesis of arylcyanamides: a copper-catalyzed consecutive desulfurization and C–N cross-coupling strategy
Authors: Boddapati S. N. Murthy , Polam Naresh , Mutchu Baby Ramana , Bollikolla Hari Babu
Published: December 2017

A one pot highly efficient and simple protocol for the construction of aromatic cyanamides from thioureaviadesulphurization/C–N cross coupling using a cheap, readily available and air stable copper source as a catalyst has been described.
Synthesis of nanoporous cobalt/carbon materials by a carbonized zeolitic imidazolate framework-9 and adsorption of dyes
Authors: Han Ting-Ting , Bai He-Long , Liu Ying-Ying , Ma Jian-Fang
Published: December 2017

The cobalt/carbon material Z9-600 exhibits a high adsorption capacity for methylene green and a high regeneration efficiency after 4 cycles of use and reuse.
Templated metalophilicity: synthesis of halometallic double salts directed by a dicopper(i) hydrazinyl-tetraimine nanocation
Authors: Zabierowski Piotr , Hodorowicz Maciej , Szklarzewicz Janusz
Published: December 2017

The solvothermal synthesis and crystal structures of a new class of luminescent inclusion double salts, exhibiting d10–d10and d10–d5metallophilicity, of the formula [Cu2(dih)2]2[Cu(4−y)MyCl8], where M is either Cu+or heterometal of valencyy(in this paper Mn2+or La3+), are reported.
Multifunctional carbon nanomateriels for camptothecine low-water soluble anticancer drug delivery
Authors: Itatahine Asma , Ait Mehdi Yamina , Fizir Meriem , Qi Man , Dramou Pierre , He Hua
Published: December 2017

A multifunctional hybrid nanomaterial of magnetic graphene oxide (GO) and magnetic carbon nanotubes (CNTs) was ensheathed with mesoporous silica, for the loading and delivery of an anticancer drug, camptothecine (CPT).
Constructing a novel strategy for controllable synthesis of corrosion resistant Ti3+ self-doped titanium–silicon materials with efficient hydrogen evolution activity from simulated seawater
Authors: Song Ting , Zhang Piyong , Wang Tingting , Ali Atif , Zeng Heping
Published: December 2017

A novel strategy was used to construct Ti3+ self-doped titanium–silicon materials, which provided efficient hydrogen evolution activity from simulated seawater.
Chitosan-coated cerium oxide nanocubes accelerate cutaneous wound healing by curtailing persistent inflammation
Authors: Huang Xue , Li Lin-Dong , Lyu Guang-Ming , Shen Bai-Yu , Han Yan-Fei , Shi Jing-Lin , Teng Jia-Li , Feng Li , Si Shao-Yan , Wu Ji-Hua , Liu Yan-Jun , Sun Ling-Dong , Yan Chun-Hua
Published: December 2017

Chitosan-coated ceria nanocubes accelerate cutaneous wound healing by curtailing persistent inflammation with powerful anti-inflammation and anti-oxidation properties.
Ball-milling and cheap reagents breathe green life into the one hundred-year-old Hofmann reaction
Authors: Mocci Rita , Murgia Sergio , De Luca Lidia , Colacino Evelina , Delogu Francesco , Porcheddu Andrea
Published: December 2017

A very efficient mechanically activated synthesis of isocyanides directly from primary amines and without extra-solvent addition has been reported.
Highly efficient removal of hexavalent chromium in aqueous solutionsviachemical reduction of plate-like micro/nanostructured zero valent iron
Authors: Kang Shenghong , Wang Guozhong , Zhao Huijun , Cai Weiping
Published: December 2017

The plate-like micro/nanostructured zero valent iron has exhibited the significantly enhanced ability to remove Cr(vi) from the real electroplating wastewater compared with the commercial zero valent iron.
A rapid, high yield size-selective precipitation method for generating Au nanoparticles in organic solvents with tunably monodisperse size distributions and replaceable ligands
Authors: Gravelsins Steven , Dhirani Al-Amin
Published: December 2017

A fast and robust size-selective precipitation procedure by non-solvent addition has been developed to fractionalize hydrophobic-ligated Au nanoparticles with tunable sizes and monodispersities.
Synthesis of polymer macrogels with rapid and significant response to glucose concentration changes
Authors: Xu Wenting , Lu Fan , Chen Shoumin , Lin Xuezhen , Zhou Shiming , Wu Weitai
Published: December 2017

Polymer macrogels with rapid and significant responses to glucose concentration changes were made of a poly(phenylboronic acid) microgel array tethered chemically to bridging polymers.
Use of unprotected amino acids in metal-free tandem radical cyclization reactions: divergent synthesis of 6-alkyl/acyl phenanthridines
Authors: Lu Shi-Chao , Li Hong-Shuang , Gong Ya-Ling , Wang Xiao-Lei , Li Fu-Rong , Li Fei , Duan Gui-Yun , Xu Shu
Published: December 2017

We demonstrated a metal-free protocol for the construction of C–C bonds utilizing unprotected amino acids as radical sources.
Reactivity of highly Lewis acidic diborane(4) towards pyridine and isocyanide: formation of boraalkene–pyridine complex and ortho-functionalized pyridine derivatives
Authors: Katsuma Yuhei , Asakawa Hiroki , Yamashita Makoto
Published: December 2017

The reaction of pinB-BMes2 with Xyl-NC and pyridine results in the formation of a pyridine-coordinated boraalkene that exhibits an intense color. In the presence of an excess of pyridine, the ortho C–H bond of pyridine was selectively functionalized.
Coarsening dynamics of ferromagnetic granular networks—experimental results and simulations
Authors: Kögel Armin , Sánchez Pedro A. , Maretzki Robin , Dumont Tom , Pyanzina Elena S. , Kantorovich Sofia S. , Richter Reinhard
Published: December 2017

We find the signatures of visco-elastic phase separation in a shaken mixture of glass and magnetised steel spheres after a sudden quench of the shaker amplitude.
Elastic particle deformation in rectangular channel flow as a measure of particle stiffness
Authors: Hwang Margaret Y. , Kim Seo Gyun , Lee Heon Sang , Muller Susan J.
Published: December 2017

Experimental deformation of hydrogel soft particles in a confined channel is quantified and can be used to obtain shear modulus.
Optofluidic transport and manipulation of plasmonic nanoparticles by thermocapillary convection
Authors: Winterer Felix , Maier Christoph M. , Pernpeintner Carla , Lohmüller Theobald
Published: December 2017

Optically induced thermocapillary convection exceeds natural convection for the precise manipulation and fast transport of plasmonic nanoparticles.
A microscopic view of graphene-oxide/poly(acrylic acid) physical hydrogels: effects of polymer charge and graphene oxide loading
Authors: Karatasos Kostas , Kritikos Georgios
Published: December 2017

Internal structure in a poly(acrylic) acid/graphene oxide hydrogel.
Plasmon-mediated charge dynamics and photoactivity enhancement for Au-decorated ZnO nanocrystals
Authors: Chiu Yi-Hsuan , Chang Kao-Der , Hsu Yung-Jung
Published: December 2017

Correlations among Au content, SPR-mediated charge transfer and electromagnetic response, and the resultant photoactivity enhancement for ZnO–Au nanocrystals were established.
Effect of Si substitution on the structural and transport properties of superionic Li-argyrodites
Authors: Minafra Nicolò , Culver Sean P. , Krauskopf Thorben , Senyshyn Anatoliy , Zeier Wolfgang G.
Published: December 2017

Aliovalent substitution increases the conductivity in the superionic argyrodite solid electrolytes.
Systematic structure control of ammonium iodide salts as feasible UCST-type forward osmosis draw solutes for the treatment of wastewater
Authors: Park Jeongseon , Joo Heeyoung , Noh Minwoo , Namkoong Yon , Lee Seonju , Jung Kyung Hwa , Ahn Hye Ryun , Kim Seulah , Lee Jong-Chan , Yoon Jae Hoon , Lee Yan
Published: December 2017

Systematic structure control of ammonium iodide salts is designed using novel UCST-type forward osmosis draw solutes for wastewater treatment.
From 1D nanotube arrays to 2D nanosheet networks on silver-coated textiles: new insights into the factors determining the performance of a core–shell hierarchical structure for wearable supercapacitors
Authors: Li Kaidi , Zhao Tao , Wang Huifeng , Zhang Sen , Deng Chao
Published: December 2017

Investigating the factors that determine the performance of the electrodes with different sub-structure helps to extend the application of wearable energy storage devices.
Unique D–π–A–π–D type fluorescent probes for the two-photon imaging of intracellular viscosity
Authors: Dai Xi , Dong Baoli , Ren Mingguang , Lin Weiying
Published: December 2017

D–π–A–π–D type fluorescent probes for intracellular viscosity have been reported for the first time and successfully applied for two-photon imaging.
Superhydrophobic and slippery liquid-infused porous surfaces formed by the self-assembly of a hybrid ABC triblock copolymer and their antifouling performance
Authors: Zhou Xin , Lee Yeong-Yuh , Chong Karen Siew Ling , He Chaobin
Published: December 2017

Superhydrophobic and slippery liquid-infused porous coatings were fabricated from a hybrid ABC triblock copolymer using a stepwise “bottom-up” strategy.
Microscale electrohydrodynamic printing of conductive silver features based on in situ reactive inks
Authors: Lei Qi , He Jiankang , Zhang Bing , Chang Jinke , Li Dichen
Published: December 2017

An electrohydrodynamic printing strategy is presented to fabricate microscale flexible features with tunable conductive properties based on in situ reactive inks.
Photoluminescence enhancement of carbon dots induced by hybrids of photonic crystals and gold–silver alloy nanoparticles
Authors: Wang He , Sun Xueke , Zhang Tianxiang , Chen Xu , Zhu Jinyang , Xu Wen , Bai Xue , Dong Biao , Cui Haining , Song Hongwei
Published: December 2017

A novel strategy to enhance the fluorescence intensity of orange carbon dots was obtained by synergistically manipulating an electromagnetic field through opal photonic crystals and the localized surface plasmon resonance of a metal structure.
Single-crystalline Gd-doped BiFeO3 nanowires: R3c-to-Pn21a phase transition and enhancement in high-coercivity ferromagnetism
Authors: Patel Sandeep Kumar Singh , Lee Jae-Hyeok , Kim Min-Kwan , Bhoi Biswanath , Kim Sang-Koog
Published: December 2017

Enhancement in high-coercivity ferromagnetism of hydrothermally synthesized single-crystalline Gd-doped BiFeO3 nanowires.
Caught in the rhythm
Authors: Welker C. , Dubois Y. , Pichon C. , Devriendt J. , Chisari N. E.
Published: December 2017

Context. The anisotropic distribution of satellites around the central galaxy of their host halo is both well-documented in observations and predicted by the ΛCDM model. However its amplitude, direction and possible biases associated to the specific dynamics of such satellite galaxies are still highly debated.

Aims. Using the cosmological hydrodynamics simulation Horizon-AGN, we aim to quantify the anisotropy of the spatial distribution of satellite galaxies relative to their central counterpart and explore its connexion to the local cosmic web, in the redshift range between 0.3 and 0.8.

Methods. Haloes and galaxies were identified and their kinematics computed using their dark matter and stellar particles respectively. Sub-haloes were discarded and galaxies lying within 5 Rvir of a given halo are matched to it. The filamentary structure of the cosmic web was extracted from the density field – smoothed over a 3 h−1 Mpc typical scale – as a network of contiguous segments. We then investigated the distribution function of relevant angles, most importantly the angle α between the central-to-satellite separation vector and the group’s nearest filament, aside with the angle between this same separation and the central minor axis. This allowed us to explore the correlations between filamentary infall, intra-cluster inspiralling and the resulting distribution of satellites around their central counterpart.

Results. We find that, on average, satellites tend to be located on the galactic plane of the central object. This effect is detected for central galaxies with a stellar mass larger than 1010 M⊙ and found to be strongest for red passive galaxies, while blue galaxies exhibit a weaker trend. For galaxies with a minor axis parallel to the direction of the nearest filament, we find that the coplanarity is stronger in the vicinity of the central galaxy, and decreases when moving towards the outskirts of the host halo. By contrast, the spatial distribution of satellite galaxies relative to their closest filament follows the opposite trend: their tendency to align with them dominates at large distances from the central galaxy, and fades away in its vicinity. In that redshift range, we find hints that massive red centrals with a spin perpendicular to their filament also have corotating satellites well aligned with both the galactic plane and the filament. On the other hand, lower-mass blue centrals with a spin parallel to their filament have satellites flowing straight along this filament, and hence orthogonally to their galactic plane. The orbit of these satellites is then progressively bent towards a better alignment with the galactic plane as they penetrate the central region of their host halo.

Conclusions. The kinematics previously described are consistent with satellite infall and spin build-up via quasi-polar flows, followed by a re-orientation of the spin of massive red galaxies through mergers.
Constraints on core-collapse supernova progenitors from explosion site integral field spectroscopy
Authors: Kuncarayakti H. , Anderson J. P. , Galbany L. , Maeda K. , Hamuy M. , Aldering G. , Arimoto N. , Doi M. , Morokuma T. , Usuda T.
Published: December 2017

Context. Observationally, supernovae (SNe) are divided into subclasses according to their distinct characteristics. This diversity naturally reflects the diversity in the progenitor stars. It is not entirely clear, however, how different evolutionary paths leading massive stars to become an SN are governed by fundamental parameters such as progenitor initial mass and metallicity.

Aims. This paper places constraints on progenitor initial mass and metallicity in distinct core-collapse SN subclasses through a study of the parent stellar populations at the explosion sites.

Methods. Integral field spectroscopy (IFS) of 83 nearby SN explosion sites with a median distance of 18 Mpc has been collected and analysed, enabling detection and spectral extraction of the parent stellar population of SN progenitors. From the parent stellar population spectrum, the initial mass and metallicity of the coeval progenitor are derived by means of comparison to simple stellar population models and strong-line methods. Additionally, near-infrared IFS was employed to characterise the star formation history at the explosion sites.

Results. No significant metallicity differences are observed among distinct SN types. The typical progenitor mass is found to be highest for SN type Ic, followed by type Ib, then types IIb and II. Type IIn is the least associated with young stellar populations and thus massive progenitors. However, statistically significant differences in progenitor initial mass are observed only when comparing SNe IIn with other subclasses. Stripped-envelope SN progenitors with initial mass estimates lower than 25 M⊙ are found; they are thought to be the result of binary progenitors. Confirming previous studies, these results support the notion that core-collapse SN progenitors cannot arise from single-star channels only, and both single and binary channels are at play in the production of core-collapse SNe. Near-infrared IFS suggests that multiple stellar populations with different ages may be present in some of the SN sites. As a consequence, there could be a non-negligible amount of contamination from old populations, and therefore the individual age estimates are effectively lower limits.
General relativistic magnetohydrodynamical κ-jet
models for Sagittarius A*
Authors: Davelaar J. , Mościbrodzka M. , Bronzwaer T. , Falcke H.
Published: December 2017

Context. The observed spectral energy distribution of an accreting supermassive black hole typically forms a power-law spectrum in the near infrared (NIR) and optical wavelengths, that may be interpreted as a signature of accelerated electrons along the jet. However, the details of acceleration remain uncertain.

Aim. In this paper, we study the radiative properties of jets produced in axisymmetric general relativistic magnetohydrodynamics (GRMHD) simulations of hot accretion flows onto underluminous supermassive black holes both numerically and semi-analytically, with the aim of investigating the differences between models with and without accelerated electrons inside the jet.

Methods. We assume that electrons are accelerated in the jet regions of our GRMHD simulation. To model them, we modify the electrons’ distribution function in the jet regions from a purely relativistic thermal distribution to a combination of a relativistic thermal distribution and the κ-distribution function (the κ-distribution function is itself a combination of a relativistic thermal and a non-thermal power-law distribution, and thus it describes accelerated electrons). Inside the disk, we assume a thermal distribution for the electrons. In order to resolve the particle acceleration regions in the GRMHD simulations, we use a coordinate grid that is optimized for modeling jets. We calculate jet spectra and synchrotron maps by using the ray tracing code RAPTOR, and compare the synthetic observations to observations of Sgr A*. Finally, we compare numerical models of jets to semi-analytical ones.

Results. We find that in the κ-jet models, the radio-emitting region size, radio flux, and spectral index in NIR/optical bands increase for decreasing values of the κ parameter, which corresponds to a larger amount of accelerated electrons. This is in agreement with analytical predictions. In our models, the size of the emission region depends roughly linearly on the observed wavelength λ, independently of the assumed distribution function. The model with κ = 3.5, ηacc = 5–10% (the percentage of electrons that are accelerated), and observing angle i = 30° fits the observed Sgr A* emission in the flaring state from the radio to the NIR/optical regimes, while κ = 3.5, ηacc < 1%, and observing angle i = 30° fit the upper limits in quiescence. At this point, our models (including the purely thermal ones) cannot reproduce the observed source sizes accurately, which is probably due to the assumption of axisymmetry in our GRMHD simulations. The κ-jet models naturally recover the observed nearly-flat radio spectrum of Sgr A* without invoking the somewhat artificial isothermal jet model that was suggested earlier.

Conclusions. From our model fits we conclude that between 5% and 10% of the electrons inside the jet of Sgr A* are accelerated into a κ distribution function when Sgr A* is flaring. In quiescence, we match the NIR upper limits when this percentage is <1%.
Detection of magnetic field in the B2 star ρ Ophiuchi A with ESO FORS2
Authors: Pillitteri I. , Fossati L. , Castro Rodriguez N. , Oskinova L. , Wolk S. J.
Published: December 2017

Circumstantial evidence suggests that magnetism and enhanced X-ray emission are likely correlated in early B-type stars: similar fractions of them (~10%) are strong and hard X-ray sources and possess strong magnetic fields. It is also known that some B-type stars have spots on their surface. Yet up to now no X-ray activity associated with spots on early-type stars was detected. In this Letter we report the detection of a magnetic field on the B2V star ρ Oph A. Previously, we assessed that the X-ray activity of this star is associated with a surface spot, herewith we establish its magnetic origin. We analyze spectra of ρ Oph A obtained with the FORS2 spectrograph at ESO Very Large Telescope (VLT) at two epochs, and detect a longitudinal component of the magnetic field of the order of ~500 G in one of the datasets. The detection of the magnetic field only at one epoch can be explained by stellar rotation which is also invoked to explain observed periodic X-ray activity. From archival HARPS ESO VLT high resolution spectra we derived the fundamental stellar parameters of ρ Oph A and further constrained its age. We conclude that ρ Oph A provides strong evidence for the presence of active X-ray emitting regions on young magnetized early type stars.
Thermal, optical and gas sensing properties of ZnO films prepared by different techniques
Authors: Bhatia Sonik , Verma Neha , Aggarwal Munish
Published: December 2017

Nowadays, for environmental protection, the use of portable gas sensor is essential to detect toxic gases. To control this problem of hazardous gases, metal oxide based sensors plays a vital role. In this recent study, Indium (2 at.wt.%) doped ZnO films has been prepared by sol gel spin coating and thermal evaporation techniques on glass substrates. To enhance the sensing properties, indium (In) was used as dopant and their annealing effect of temperature was observed. Thermal properties have shown the fruitful result that prepared films are useful for the fabrication of solar cell. Electrical properties revealed that capacitance and dielectric constant decreases with increase in frequency. X-ray Diffraction showed hexagonal wurtzite structure highly oriented along (1 0 1) plane. Field emission scanning electron microscope of these synthesis films prepared by different have shown the morphology as nanospheres having size of the order of 40–60 nm. 2.0 at.% of indium as modifier resulted in highest response and selectivity towards 5 ppm of NO2 gas at different operating temperature (50–200 °C). Highest sensitivity was obtained at operating temperature of 150 °C. Prepared films have quick response and recovery time in the range of 14–27 s and 67–63 s. The highest response and recovery time of gas sensor was explained by valence ion mechanism.
Mechanistic Investigation of a Novel Medium-Sized Ring Rearrangement
Authors: Jones Alan , Al-Ani Aneesa
Published: December 2017

The dominant mechanism operating in a recently disclosed ring contraction is revealed for the first time. New insight and supporting evidence into a classic ring-contraction strategy within a rigidified larger ring system are provided.
A Practical Three-Step Synthesis of Vinylferrocene
Authors: Šebesta Radovan , Plevová Kristína , Mudráková Brigita
Published: December 2017

An improved, short and efficient synthesis of vinylferrocene is reported. This three-step synthesis includes Friedel–Crafts acylation, reduction, and a one-pot mesylation/elimination step to afford the target compound in 62% yield over three steps.
An Improved Route to Purin-6-yl Magnesium Halides by Metal–Halogen Exchange in Dichloromethane
Authors: Lindell Stephen , Gordon Malcolm , Richards Daniel
Published: December 2017

Treatment of a solution of 9-benzyl or 9-phenyl 6-iodopurine in dichloromethane with an ethereal solution of ethylmagnesium bromide at ambient temperature generates the corresponding purin-6-yl magnesium halides which react with aldehydes to give carbinols in 55–80% yield. Performing the same procedure with THF as solvent gave carbinols in much lower yields (≤15%).
Enantioselective Construction and Transformations of Poly­functionalized 3,4-Dihydro-2H-thiopyrano[2,3-b]quinolines
Authors: Xie Jian-Wu , Zhang Jia-Wen , Yu Li-Si-Han , Dong Jian-Lian , Sun Qi-Chao
Published: December 2017

We developed an enantioselective organocascade Michael/Henry reaction in the presence of a bifunctional organocatalyst to construct chiral polyfunctionalized 3,4-dihydro-2H-thiopyrano[2,3-b]quinolines. The resulting optically active products with three contiguous stereocenters, one quaternary and two tertiary, were obtained in moderate to good yields and with good to excellent enantioselectivities. Remarkably, the resulting products were readily converted into polyfunctionalized optically active furo[2′,3′:4,5]thiopyrano[2,3-b]quinoline, 3,4-dihydro-2H-thiopyrano[2,3-b]quinoline 1-oxide and 2,3-dihydro-4H-thiopyrano[2,3-b]quinolin-4-one derivatives.
Use and Effectiveness of the Cadaver-Lab in Orthopaedic and Traumatology Education: An Italian Survey
Authors: Losco Michele , Familiari Filippo , Giron Francesco , Papalia Rocco
Published: December 2017

Purpose The purpose of this study is to provide basic information on the availability and current use of cadaver laboratories in the education of orthopaedic residents and trainees and to determine the interest for the implementation of this type of training.

Methods All Orthopaedic residents and trainees who attended a cadaver laboratory organized by SIGASCOT (Italian Society of the Knee, Arthroscopy, Sports Traumatology, Cartilage and Orthopaedic Technology) between 2013 and 2016 were asked to complete a survey on the availability and current use of cadaver laboratories in the education of Orthopaedic residents and trainees. The survey was sent via e-mail to 102 Orthopaedic residents and trainees. All data were analyzed and all responses are presented as counts, percentages, or means.

Results Thirty-eight (37.2%) Orthopaedics and traumatology residents and trainees completed the survey and were included in this analysis. Eighteen trainees (18/38; 44.3%) attended a cadaver laboratory focused on lower limb surgery, whereas 20 (20/38; 52.7%) on upper limb surgery. Twenty participants (55.7%) perceived skills laboratory sessions as extremely beneficial to the understanding and becoming familiar with the normal surgical anatomy; moreover, 16 (45.7%) participants considered the cadaver laboratory extremely beneficial to the understanding of a specific surgical technique and very beneficial (44.4%) to become confident with arthroscopic or other specific surgical instruments. Over 60% of participants perceived cadaver laboratory to be very to extremely beneficial to increase confidence and speed in the operating room (OR), and more than a half of them considered skills laboratory sessions to be extremely beneficial to increase participation and decrease the occurrence of damages in the real surgical activity.

Conclusion Orthopaedic residents and trainees found the addition of a cadaver laboratory for teaching surgical skills a significant benefit to both their overall education and surgical skills training.

Level of Evidence Level IV, survey study.
Risk Factors for Shoulder Stiffness: Current Concepts
Authors: Cucchi Davide , Marmotti Antongiulio , De Giorgi Silvana , Costa Alberto , D'Apolito Rocco , Conca Marco , Russo Alessandro , Saccomanno Maristella , de Girolamo Laura ,   SIGASCOT Research Committee
Published: December 2017

Shoulder stiffness is a condition of painful restriction of the glenohumeral range of motion. Numerous risk factors for primary and postoperative shoulder stiffness have been described. This article summarizes the known aspects of the pathophysiology of shoulder stiffness, with special attention to elements of molecular biology and genetics, which could influence the risk of developing shoulder stiffness. Furthermore, the role of hormonal and metabolic factors, medical disorders, drugs, and of other published risk factors for primary and postoperative shoulder stiffness is reviewed and discussed. Finally, aspects related to shoulder surgery and postoperative rehabilitation protocols, which could influence the development of postoperative stiffness are presented.
Importance of Frontal Horn Ratio and Optimal CSF Drainage in the Treatment of Very Low-Pressure Hydrocephalus
Authors: Houlden Danielle , Khodorskiy Dmitriy , Miller-Portman Sandra , Li Maria
Published: December 2017

Introduction Unlike low-pressure hydrocephalus, very low pressure hydrocephalus (VLPH) is a rarely reported clinical entity previously described to be associated with poor outcomes and to be possibly refractory to treatment with continued cerebrospinal fluid (CSF) drainage at subatmospheric pressures.1, 2 We present four cases of VLPH following resection of suprasellar lesions and hypothesize that untreatable patients can be identified early, thereby avoiding futile prolonged external ventricular drainage in ICU.

Methods We performed a retrospective chart review of four cases of VLPH encountered between 2007 and 2015 in two different institutions and practices and tried to identify factors contributing to successful treatment. We hypothesized that normalization of frontal horn ratio (FHR), optimization of volume of CSF drained, and avoidance of fluid shifts would contribute to improved Glasgow Coma Score (GCS). We examined fluid shifts by studying net fluids shifts and serum levels of sodium, urea, and creatinine. We used Pearson and Spearman correlations to identify measures that would correlate with improved GCS.

Results Our study reveals that improving GCS is positively correlated with decreased FHR and increased CSF drainage within an optimal range. The most important determinant of good outcome is retention of brain viscoelasticity as evidenced by restoration and maintenance of good GCS score despite fluctuations in FHR.

Conclusion Futile prolonged subatmospheric drainage can be avoided by declining to continue treatment in patients who have permanently altered brain compliance secondary to unsealed CSF leaks, irremediable ventriculitis, and who are therefore unable to sustain an improved neurologic examination.
The Effects of Myofascial Release Technique on Depression Following Pain Reduction in a Depressive Patient Suffering from Frozen Shoulder: A Case Report
Authors: Yoosefinejad Amin Kordi , Samani Mahbobeh , Jabarifard Fatemeh
Published: December 2017

Introduction Chronic pain and depression are known to interact, possibly through common neurotransmitters and pathways. Frozen shoulder is among the most debilitating musculoskeletal disorders, with a prevalence of 2–5%. Managing one of these disorders may induce dramatic effects on the other. The aim of this study was to investigate the effects of myofascial release on the attenuation of depression following pain reduction in a patient with depression and frozen shoulder.

Case report/Method A 49-year-old woman with a history of depression for the previous 6 years was referred to us with a diagnosis of left side frozen shoulder. Initial range of shoulder flexion and abduction were 95 and 80 degrees respectively, and pain intensity on a visual analog scale was 10/10. Debilitating pain disturbed her sleep. Muscle weakness was documented with manual muscle testing. The myofascial release technique for the serratus anterior was applied in 5 sessions.

Results Shoulder pain was considerably attenuated and range of motion improved notable following treatment. The patient’s Beck Depression Inventory score improved by15 points.

Discussion These improvements might be attributed to the interrelationship between pain and depression.
Biomechanische Evaluation des Rehabilitationsverlaufs nach operativer Versorgung der Achillessehnenruptur
Authors: Mauch Marlene , Ulrich Markus , Kaelin Xaver , Segesser Bernhard , Paul Jochen
Published: December 2017

Hintergrund Muskeln und Sehnen sind im Alltag und Sport hohen Belastungen ausgesetzt, die häufig Ursache für Verletzungen und damit einhergehend Trainingsausfällen und Rückschritten im Leistungsniveau sind. Gleichzeitig sind sie oft mit hohen Therapie- und Rehabilitationskosten verbunden. Sowohl aus sportlicher als auch aus ökonomischer Sicht ist somit ein schnelles und erfolgreiches Therapieresultat von großer Bedeutung. Ziel der vorliegenden Studie ist, einen Nachweis der Relevanz biomechanischer Verfahren zur objektivierten Kontrolle des Therapieverlaufes zu erbringen. Gleichzeitig sollen auf Grundlage dieser Ergebnisse Progressions- und Evaluationskriterien für eine effiziente und kontrollierte Rehabilitation dargestellt werden.

Patienten und Methoden In einer retrospektiven Studie wurden insgesamt 42 Patienten nach operativer Versorgung einer kompletten Achillessehnenruptur mittels Klöppeltechnik 18- (18 W) und 26 Wochen (26 W) postoperativ biomechanisch evaluiert. Bodenreaktionskräfte im Barfußgehen auf dem Laufband sowie die isokinetische Maximalkraft der Plantarflexoren und Dorsalextensoren wurden erfasst.

Ergebnisse Die Abstoßkraft verbessert sich auf der betroffenen Seite von 0,88 (18 W) auf 0,95 (26 W). Die prozentuale Fersenkontaktzeit liegt auf der betroffenen Seite 18 W bei 59 %, 26 W bei 55 %. Das Drehmoment in der Plantarflexion ergibt einen Anstieg der Mittelwerte von 70 Nm (18 W) zu 90 Nm (26 W) auf der betroffenen Seite. Das prozentuale Plantarflexionsdefizit (verletzte/nicht verletzte Seite) reduziert sich von 34 % auf 21 % zu den beiden postoperativen Messzeitpunkten.

Schlussfolgerung Durch die dargestellten biomechanischen Methoden können eine quantitative Beurteilung und eine objektive Kontrolle des Therapieverlaufs erfolgen. Die Resultate der Messungen dienen zusätzlich als Grundlage für die Festlegung von Evaluations- und Progressionskriterien, um den Therapiefortschritt eines Patienten besser beurteilen und die Rehabilitation kontrolliert steuern zu können.
Nutzen und Bedarf von Empowerment-Support bei Brustkrebs im Frühstadium: Von der Patienteninformation zum Empowerment-Coaching
Authors: Schreiber Delia , Nagel Gerd , Marschner Norbert
Published: December 2017

Hintergrund In den letzten 2 Jahrzehnten fand ein beachtlicher Wandel im Rollenverständnis von Krebspatienten statt. Eine neue Generation kompetenter Patienten erwartet heute neue Formen von Beratungsleistungen zum Empowerment-Support.

Fragestellung Wie steht es um den Nutzen von Beratungsleistungen zum Empowerment-Support? Decken sie im Speziellen den Bedarf von Patientinnen mit frühem Brustkrebs ab? Wenn nein, welcher Handlungsbedarf ergibt sich?

Methodik Literatur-Review; Befragung institutioneller Health-Care-Provider; Praxiserfahrungen.

Ergebnisse Der kurzfristige Nutzen von Empowerment-Interventionen ist gut belegt. Zum langfristigen krankheitsbezogenen Nutzen liegen hingegen nur spärliche Daten vor. Aus der Sicht kompetenter Patientinnen mit Brustkrebs im Frühstadium bestehe eine Lücke im Spektrum der Empowerment-Leistungen. Es fehle am speziellen Coaching zur Förderung der Selbstwirksamkeitserwartung. Die inhaltlichen und methodischen Grundlagen eines solchen Empowerment-Coaching werden beschrieben.

Diskussion Im Vergleich zu früher dürfte heute eine bessere wissenschaftliche Ausgangssituation zur Durchführung von prospektiven kontrollierten Studien zum langfristigen Nutzen von Empowerment-Interventionen bestehen.
Water flow in carbon nanotubes: The effect of tube flexibility and thermostat
Authors: Sam Alan , Kannam Sridhar Kumar , Hartkamp Remco , Sathian Sarith P.
Published: December 2017

Although the importance of temperature control in nonequilibrium molecular dynamics simulations is widely accepted, the consequences of the thermostatting approach in the case of strongly confined fluids are underappreciated. We show the strong influence of the thermostatting method on the water transport in carbon nanotubes (CNTs) by considering simulations in which the system temperature is controlled via the walls or via the fluid. Streaming velocities and mass flow rates are found to depend on the tube flexibility and on the thermostatting algorithm, with flow rates up to 20% larger when the walls are flexible. The larger flow rates in flexible CNTs are explained by a lower friction coefficient between water and the wall. Despite the lower friction, a larger solid-fluid interaction energy is found for flexible CNTs than for rigid ones. Furthermore, a comparison of thermostat schemes has shown that the Berendsen and Nosé-Hoover thermostats result in very similar transport rates, while lower flow rates are found under the influence of the Langevin thermostat. These findings illustrate the significant influence of the thermostatting methods on the simulated confined fluid transport.
Source-load joint multi-objective optimal scheduling for promoting wind power, photovoltaic accommodation
Authors: Yang Xiaoping , Guo Ge
Published: December 2017

Improving the grid-regulating ability by coordinating resources is important when dealing with large-scale renewable energy (RE) accommodation contradictions. When considering the status quo of the resource endowment and the market mechanism in China by coordinating the bilateral resources of “source” and “load” at the grid-scheduling level, this study regarded flexible loads as “virtual interactive power plants” to participate in the power balance and reservation based on the scheduling structure of the load aggregatorse. With the objectives of reducing the curtailment, increasing effectiveness, and improving grid economy, it is essential to construct the OPF (Optimal Power Flow)-based source-load multi-objective scheduling model. Moreover, the model was decoupled into a two-stage optimization model that consisted of the “wind-photovoltaic-thermal-load” multi-coordinated optimization and the economic allocation of the cascade hydropower station. The improved multi-objective firefly algorithm (IMOFA) was proposed and adopted for the solving. Finally, by using the IEEE-30 standard system, the study in this paper compared the scheduling schemes of different RE access levels and scenes. The results verified the rationality of the model and the algorithm as well as the operating effectiveness of the source-load joint in improving the economic, social, and environmental benefits.
Analytical models for coupling reliability in identical two-magnet systems during slow reversals
Authors: Kani Nickvash , Naeemi Azad
Published: December 2017

This paper follows previous works which investigated the strength of dipolar coupling in two-magnet systems. While those works focused on qualitative analyses, this manuscript elucidates reversal through dipolar coupling culminating in analytical expressions for reversal reliability in identical two-magnet systems. The dipolar field generated by a mono-domain magnetic body can be represented by a tensor containing both longitudinal and perpendicular field components; this field changes orientation and magnitude based on the magnetization of neighboring nanomagnets. While the dipolar field does reduce to its longitudinal component at short time-scales, for slow magnetization reversals, the simple longitudinal field representation greatly underestimates the scope of parameters that ensure reliable coupling. For the first time, analytical models that map the geometric and material parameters required for reliable coupling in two-magnet systems are developed. It is shown that in biaxial nanomagnets, the x̂ and ŷ components of the dipolar field contribute to the coupling, while all three dimensions contribute to the coupling between a pair of uniaxial magnets. Additionally, the ratio of the longitudinal and perpendicular components of the dipolar field is also very important. If the perpendicular components in the dipolar tensor are too large, the nanomagnet pair may come to rest in an undesirable meta-stable state away from the free axis. The analytical models formulated in this manuscript map the minimum and maximum parameters for reliable coupling. Using these models, it is shown that there is a very small range of material parameters which can facilitate reliable coupling between perpendicular-magnetic-anisotropy nanomagnets; hence, in-plane nanomagnets are more suitable for coupled systems.
Self-assembled H-aggregation induced high performance poly (3-hexylthiophene) Schottky diode
Authors: Chaudhary Vivek , Pandey Rajiv K. , Prakash Rajiv , Singh Arun Kumar
Published: December 2017

The investigation of size confinement and chain orientation within the microstructure of a polymer thin film is very important for electronic device applications and fundamental research. Here, we present single step methodology for the synthesis of solution-processable poly (3-hexylthiophene) (P3HT) nanofibers via a self-assembly process. The formation of P3HT nanofibers is confirmed by atomic force microscopy. The synthesized nanofibers are characterized by UV-visible absorption, photoluminescence, and Raman spectroscopy. The aggregation type of self-assembled P3HT is studied by both UV-visible absorbance and photoluminescence spectroscopy. The exciton bandwidth in polymer films is calculated by following the Spano's H-aggregate model and found to be 28 meV. Raman spectroscopy is used to identify the various stretching modes present in nanofibers. The structural investigation using grazing angle X-ray diffraction of nanofibers reveals the presence of alkyl chain ordering. We have fabricated organic Schottky diodes with P3HT nanofibers on indium tin oxide (ITO) coated glass with configuration Al/P3HT/ITO, and current density-voltage characteristics are subsequently used for extracting the electronic parameters of the device. We have also discussed the charge transport mechanism at the metal/polymer interface.