bluuebunny/crossref_metadata_2025_split huggingface dataset:
Metallfreie Amminboran‐Dehydrierung katalysiert durch eine Dibor‐Lewis‐Säure
Authors: Lu Zhenpin , Schweighauser Luca , Hausmann Heike , Wegner Hermann A. 
Published: November 2015

AbstractEine der größten Herausforderungen der heutigen Gesellschaft ist die sichere und umweltfreundliche Speicherung von Energie. Amminboran (AB=NH3BH3) wurde als mögliche Verbindung für die chemische Speicherung von Wasserstoff vorgeschlagen. Die effiziente Freisetzung des Wasserstoffs ist jedoch immer noch ein aktives Forschungsfeld. Hier präsentieren wir einen metallfreien Dibor‐Lewis‐Säurekatalysator, der die Freisetzung von bis zu 2.5 Äquivalenten H2 pro AB ermöglicht. Der Katalysator kann dabei mehrfach wiederverwendet werden, ohne an Aktivität zu verlieren. Die benötigte moderate Temperatur von 60 °C ermöglicht es, die Wasserstofferzeugung durch einfaches Heizen und Kühlen zu kontrollieren. Mechanistische Studien geben erste Einblicke in die Kinetik und den Mechanismus dieser katalytischen Reaktion.
Nanoscale Structuring of Surfaces by Using Atomic Layer Deposition
Authors: Sobel Nicolas , Hess Christian 
Published: November 2015

AbstractControlled structuring of surfaces is interesting for a wide variety of areas, including microelectronic device fabrication, optical devices, bio(sensing), (electro‐, photo)catalysis, batteries, solar cells, fuel cells, and sorption. A unique feature of atomic layer deposition (ALD) is the possibility to form conformal uniform coatings on arbitrarily shaped materials with controlled atomic‐scale thickness. In this Minireview, we discuss the potential of ALD for the nanoscale structuring of surfaces, highlighting its versatile application to structuring both planar substrates and powder materials. Recent progress in the application of ALD to porous substrates has even made the nanoscale structuring of high‐surface‐area materials now feasible, thereby enabling novel applications, such as those in the fields of catalysis and alternative energy.
Reactive absorption of NO and SO2 into aqueous NaClO in a counter‐current spray column
Authors: Raghunath Chelluboyana Vaishnava , Mondal Monoj Kumar 
Published: November 2015

AbstractThe experiments were performed in a spray column to study the simultaneous absorption of NO and SO2 using NaClO solution from simulated gas stream under various experimental conditions. The effects of various influencing parameters, such as absorbent concentration, reaction temperature, initial SO2 and NO concentration, and initial pH of NaClO solution on simultaneous removal of SO2 and NO, were emphatically investigated in regard to coal‐fired thermal power plant stack gas emission control. The maximum removal efficiencies of SO2 and NO were found as 97% and 87.8%, respectively, at 313 K, initial NaClO solution pH 5.4 and 0.024 M NaClO concentration. The addition of CO2 in simulated gas stream was also carried out to see its influence on removal efficiency of SO2 and NO. The results using a spray column showed that NaClO can be used effectively for simultaneous removal of NO and SO2from coal‐fired thermal power plant simulated gas stream. © 2015 Curtin University of Technology and John Wiley & Sons, Ltd.
Performance and mechanism of laser transmission joining between glass fiber‐reinforced PA66 and PC
Authors: Liu Huixia , Chen Guochun , Jiang Hairong , Guo Dehui , Yan Zhang , Wu Xuelian , Li Pin , Wang Xiao 
Published: November 2015

ABSTRACTOn account of the large compatibility difference between glass fiber‐reinforced Polyamide 66 (GFR‐PA66) and Polycarbonate (PC), it is difficult to weld them directly by laser. A new technology is introduced in this article by which the transparent PC is successfully welded with GFR‐PA66 using cold spraying in order to spray a 20 μm‐thick aluminum film on GFR‐PA66 as the absorbed layer. Tensile shear tests show the tensile strength of welded joints is highly enhanced. The influences of bubbles, glass fiber, and aluminum atoms on the performance of the joins are investigated via the optical microscope. X‐ray Photoelectron Spectrometer (XPS) is used to detect the chemical information of fracture sections on PC. In terms of the generation of bubbles, the influence of glass fiber, the distribution of aluminum atoms, and the formation of new chemical bonds, this article analyses the mechanism why the two different materials can be welded successfully. The micro‐anchor influence of glass giber in fiber‐reinforced polymers is important. The generation of new chemical bonding (Al–O–C) between aluminum and upper PC is the main reason why the joining strength is enhanced greatly. © 2015 Wiley Periodicals, Inc. J. Appl. Polym. Sci.2016,133, 43068.
Reaching destination on time with cooperative intelligent transportation systems
Authors: Kala Rahul 
Published: November 2015

SummaryResearch on intelligent transportation systems is so far focussed on decreasing the travel time of vehicles and avoiding congestions. However, the importance of reaching on time is different for different vehicles and depends upon the purpose of the journey. In a human‐operated queue, it is generally considered courteous to give priority to people running very late. They may be running late to catch a flight or may be in an emergency for a medical check‐up. There is a very small discomfort to the other people as long as the number of people in an emergency and running late is low. However, such prioritization is an invaluable help to the people running late. In this paper the same behaviour is modelled, wherein the transportation system is made biased towards the vehicles on an important task and running late. The paper presents the mechanism by which a vehicle may judge its running status, decide whether to ask for cooperation and decide how much of cooperation to ask for. The vehicle lane changes and traffic lights operating policy are made cooperative. Experimental results show that such a cooperation leads to lesser number of important vehicles reaching their destinations late. Copyright © 2015 John Wiley & Sons, Ltd.
Pyrene‐Anderson‐Modified CNTs as Anode Materials for Lithium‐Ion Batteries
Authors: Huang Lujiang , Hu Jun , Ji Yuanchun , Streb Carsten , Song Yu‐Fei 
Published: November 2015

AbstractAn organo‐functionalized polyoxometalate (POM)–pyrene hybrid (Py‐Anderson) has been used for noncovalent functionalization of carbon nanotubes (CNTs) to give a Py‐Anderson‐CNT nanocomposite through π–π interactions. The as‐synthesized nanocomposite was used as the anode material for lithium‐ion batteries, and shows higher discharge capacities and better rate capacity and cycling stability than the individual components. When the current density was 0.5 mA cm−2, the nanocomposite exhibited an initial discharge capacity of 1898.5 mA h g−1 and a high discharge capacity of 665.3 mA h g−1 for up to 100 cycles. AC impedance spectroscopy provides insight into the electrochemical properties and the charge‐transfer mechanism of the Py‐Anderson‐CNTs electrode.
Diastereoselective Strategies towards Thia[n]helicenes
Authors: Waghray Deepali , Bagdziunas Gintautas , Jacobs Jeroen , Van Meervelt Luc , Grazulevicius Juozas Vidas , Dehaen Wim 
Published: November 2015

AbstractIn the present study, we have investigated different strategies for diastereoselective synthesis of thia[n]helicenes. We describe the introduction of different chiral auxiliaries at various positions and investigated their effect in the photocyclization reaction. Different chiral groups were placed at the sterically hindered position of the helical core and their interactions with various solvents and metals like copper were investigated. The use of CuI salts has led to high diastereoselectivity in the photocyclization process and we were successful in obtaining the thia[5]helicene in enantiomerically pure form in good yield. The single diastereomer obtained was characterized by X‐ray crystallography. From the study of the barrier of racemization of these thia[5]helicenes, the stability was found to be comparable to unsubstituted tetrathia[7]helicenes and substituted diazadithia[7]helicenes. This approach provides an easy access to enantiopure helicenes.
Exceptionally Inert Lanthanide(III) PARACEST MRI Contrast Agents Based on an 18‐Membered Macrocyclic Platform
Authors: Castro Goretti , Regueiro‐Figueroa Martín , Esteban‐Gómez David , Bastida Rufina , Macías Alejandro , Pérez‐Lourido Paulo , Platas‐Iglesias Carlos , Valencia Laura 
Published: November 2015

AbstractWe report a macrocyclic ligand based on a 3,6,10,13‐tetraaza‐1,8(2,6)‐dipyridinacyclotetradecaphane platform containing four hydroxyethyl pendant arms (L1) that forms extraordinary inert complexes with Ln3+ ions. The [EuL1]3+ complex does not undergo dissociation in 1 M HCl over a period of months at room temperature. Furthermore, high concentrations of phosphate and Zn2+ ions at room temperature do not provoke metal‐complex dissociation. The X‐ray crystal structures of six Ln3+ complexes reveal ten coordination of the ligand to the metal ions through the six nitrogen atoms of the macrocycle and the four oxygen atoms of the hydroxyethyl pendant arms. The analysis of the Yb3+‐ and Pr3+‐induced paramagnetic 1H NMR shifts show that the solid‐state structures are retained in aqueous solution. The intensity of the 1H NMR signal of bulk water can be modulated by saturation of the signals of the hydroxy protons of Pr3+, Eu3+, and Yb3+ complexes following chemical‐exchange saturation transfer (CEST). The ability of these complexes to provide large CEST effects at 25 and 37 °C and pH 7.4 was confirmed by using CEST magnetic resonance imaging experiments.
Probing the Structural Stability of and Enhanced CO2 Storage in MOF MIL‐68(In) under High Pressures by FTIR Spectroscopy
Authors: Hu Yue , Lin Bin , He Peng , Li Youyong , Huang Yining , Song Yang 
Published: November 2015

AbstractThe unique structural topology of metal–organic framework (MOF) MIL‐68, featuring two types of channels with distinct pore sizes, makes it a promising candidate for application in gas storage and separation. In this study, the behavior of as‐made and activated MIL‐68(In) was investigated in a diamond‐anvil cell under high pressure by in situ IR spectroscopy. The framework exhibits high stability under compression up to 9 GPa, whereas the bridging OH groups appear to be very sensitive to compression. Pressure‐induced structural modifications were found to be completely reversible for as‐made MIL‐68(In) but irreversible for the activated framework. Moreover, the addition of Nujol as pressure‐transmitting medium makes the framework more resilient to pressure. Finally, when loaded with CO2, the framework exhibited interesting differential binding affinities with CO2 in the hexagonal and triangular pores at different pressures. The pressure‐enhanced CO2 storage behavior and the guest–host interaction mechanism between CO2 and the MOF framework were explored with the aid of Monte Carlo simulations. These studies demonstrated great potential for MIL‐68(In) in gas‐storage applications that require extreme loading pressures.
How Epigallocatechin‐3‐gallate and Tetracycline Interact with the Josephin Domain of Ataxin‐3 and Alter Its Aggregation Mode
Authors: Bonanomi Marcella , Visentin Cristina , Natalello Antonino , Spinelli Michela , Vanoni Marco , Airoldi Cristina , Regonesi Maria E. , Tortora Paolo 
Published: November 2015

AbstractEpigallocatechin‐3‐gallate (EGCG) and tetracycline are two known inhibitors of amyloid aggregation able to counteract the fibrillation of most of the proteins involved in neurodegenerative diseases. We have recently investigated their effect on ataxin‐3 (AT3), the polyglutamine‐containing protein responsible for spinocerebellar ataxia type 3. We previously showed that EGCG and tetracycline can contrast the aggregation process and toxicity of expanded AT3, although by different mechanisms. Here, we have performed further experiments by using the sole Josephin domain (JD) to further elucidate the mechanism of action of the two compounds. By protein solubility assays and FTIR spectroscopy we have first observed that EGCG and tetracycline affect the JD aggregation essentially in the same way displayed when acting on the full‐length expanded AT3. Then, by saturation transfer difference (STD) NMR experiments, we have shown that EGCG binds both the monomeric and the oligomeric JD form, whereas tetracycline can only interact with the oligomeric one. Surface plasmon resonance (SPR) analysis has confirmed the capability of the sole EGCG to bind monomeric JD, although with a KD value suggestive for a non‐specific interaction. Our investigations provide new details on the JD interaction with EGCG and tetracycline, which could explain the different mechanisms by which the two compounds reduce the toxicity of AT3.
Hetero‐π‐Dimers of Phenalenyls
Authors: Mou Zhongyu , Kubo Takashi , Kertesz Miklos 
Published: November 2015

AbstractHomogeneous π‐stacking dimers of phenalenyl and its derivatives have gained tremendous interest as components of conducting organic materials. For the first time, we investigate theoretically heterogeneous phenalenyl π‐dimers. Key parameters, including charge transfer, interaction energy, singly occupied molecular orbital (SOMO) energy, and spin density, are studied with the help of density functional theory. We find that the amount of charge transfer between the two monomers in phenalenyl π‐dimers correlates with the difference in the SOMO energies of the constituent monomers, where the SOMO energy plays the role of a monomer (group) electronegativity index. Charge transfer plays an important role in stabilizing the heterodimers while maintaining a significant diradicaloid character. For five heterodimers the interaction energy is found to be as large as −30 to −50 kcal mol−1. The presented correlation between the monomer SOMO energy levels and their stability can provide a simple predictive tool to design new highly stable π‐stacking heterodimers.
Risk factors and model for predicting toxicity‐related treatment discontinuation in patients with metastatic renal cell carcinoma treated with vascular endothelial growth factor–targeted therapy: Results from the International Metastatic Renal Cell Carcinoma Database Consortium
Authors: Kaymakcalan Marina D. , Xie Wanling , Albiges Laurence , North Scott A. , Kollmannsberger Christian K. , Smoragiewicz Martin , Kroeger Nils , Wells J. Connor , Rha Sun‐Young , Lee Jae Lyun , McKay Rana R. , Fay André P. , De Velasco Guillermo , Heng Daniel Y. C. , Choueiri Toni K. 
Published: November 2015

BACKGROUNDVascular endothelial growth factor (VEGF)–targeted therapies are standard treatment for metastatic renal cell carcinoma (mRCC); however, toxicities can lead to drug discontinuation, which can affect patient outcomes. This study was aimed at identifying risk factors for toxicity and constructing the first model to predict toxicity‐related treatment discontinuation (TrTD) in mRCC patients treated with VEGF‐targeted therapies.METHODSThe baseline characteristics, treatment outcomes, and toxicity data were collected for 936 mRCC patients receiving first‐line VEGF‐targeted therapy from the International Metastatic Renal Cell Carcinoma Database Consortium. A competing risk regression model was used to identify risk factors for TrTD, and it accounted for other causes as competing risks.RESULTSOverall, 198 (23.8%) experienced TrTD. Sunitinib was the most common VEGF‐targeted therapy (77%), and it was followed by sorafenib (18.4%). The median time on therapy was 7.1 months for all patients and 4.4 months for patients with TrTD. The most common toxicities leading to TrTD included fatigue, diarrhea, and mucositis. In a multivariate analysis, significant predictors for TrTD were a baseline age ≥60 years, a glomerular filtration rate (GFR) <30 mL/min/1.73 m2, a single metastatic site, and a sodium level <135 mmol/L. A risk group model was developed that used the number of patient risk factors to predict the risk of TrTD.CONCLUSIONSIn the largest series to date, age, GFR, number of metastatic sites, and baseline sodium level were found to be independent risk factors for TrTD in mRCC patients receiving VEGF‐targeted therapy. Based on the number of risk factors present, a model for predicting TrTD was built to be used as a tool for toxicity monitoring in clinical practice. Cancer 2016;122:411–419. © 2015 American Cancer Society.
Computational Approach to Explore the B/A Junction Free Energy in DNA
Authors: Kulkarni Mandar , Mukherjee Arnab 
Published: November 2015

AbstractProtein–DNA interactions induce conformational changes in DNA such as B‐ to A‐form transitions at a local level. Such transitions are associated with a junction free energy cost at the boundary of two different conformations in a DNA molecule. In this study, we performed umbrella sampling simulations to find the free energy values of the B–A transition at the dinucleotide and trinucleotide level of DNA. Using a combination of dinucleotide and trinucleotide free energy costs obtained from simulations, we calculated the B/A junction free energy. Our study shows that the B/A junction free energy is 0.52 kcal mol−1 for the A‐philic GG step and 1.59 kcal mol−1 for the B‐philic AA step. This observation is in agreement with experimentally derived values. After excluding junction effects, we obtained an absolute free energy cost for the B‐ to A‐form conversion for all the dinucleotide steps. These absolute free energies may be used for predicting the propensity of structural transitions in DNA.
Analysis of Adsorbate–Adsorbate and Adsorbate–Adsorbent Interactions to Decode Isosteric Heats of Gas Adsorption
Authors: Madani S. Hadi , Sedghi Saeid , Biggs Mark J. , Pendleton Phillip 
Published: November 2015

AbstractA qualitative interpretation is proposed to interpret isosteric heats of adsorption by considering contributions from three general classes of interaction energy: fluid–fluid heat, fluid–solid heat, and fluid—high‐energy site (HES) heat. Multiple temperature adsorption isotherms are defined for nitrogen, T=(75, 77, 79) K, argon at T=(85, 87, 89) K, and for water and methanol at T=(278, 288, 298) K on a well‐characterized polymer‐based, activated carbon. Nitrogen and argon are subjected to isosteric heat analyses; their zero filling isosteric heats of adsorption are consistent with slit‐pore, adsorption energy enhancement modelling. Water adsorbs entirely via specific interactions, offering decreasing isosteric heat at low pore filling followed by a constant heat slightly in excess of water condensation enthalpy, demonstrating the effects of micropores. Methanol offers both specific adsorption via the alcohol group and non‐specific interactions via its methyl group; the isosteric heat increases at low pore filling, indicating the predominance of non‐specific interactions.
Delay‐universal codes for multiple access channels
Authors: Noor‐A‐Rahim Md. , Nguyen Khoa D. , Lechner Gottfried 
Published: November 2015

AbstractIn this paper, we propose delay‐universal or ‘anytime’ code design for multiple access channels. The anytime characteristics of the proposed coding scheme are investigated asymptotically over two different multiple access channels. For the simplest multiple access channel, we derive the analytical delay‐exponent of the proposed code by using mathematical induction technique. Through comparison, we show that the analytical delay‐exponent matches with the delay‐exponent obtained from numerical results. Copyright © 2015 John Wiley & Sons, Ltd.
Neural representation of emotion regulation goals
Authors: Morawetz Carmen , Bode Stefan , Baudewig Juergen , Jacobs Arthur M. , Heekeren Hauke R. 
Published: November 2015

AbstractThe use of top–down cognitive control mechanisms to regulate emotional responses as circumstances change is critical for mental and physical health. Several theoretical models of emotion regulation have been postulated; it remains unclear, however, in which brain regions emotion regulation goals (e.g., the downregulation of fear) are represented. Here, we examined the neural mechanisms of regulating emotion using fMRI and identified brain regions representing reappraisal goals. Using a multimethodological analysis approach, combining standard activation‐based and pattern‐information analyses, we identified a distributed network of lateral frontal, temporal, and parietal regions implicated in reappraisal and within it, a core system that represents reappraisal goals in an abstract, stimulus‐independent fashion. Within this core system, the neural pattern‐separability in a subset of regions including the left inferior frontal gyrus, middle temporal gyrus, and inferior parietal lobe was related to the success in emotion regulation. Those brain regions might link the prefrontal control regions with the subcortical affective regions. Given the strong association of this subsystem with inner speech functions and semantic memory, we conclude that those cognitive mechanisms may be used for orchestrating emotion regulation. Hum Brain Mapp 37:600–620, 2016. © 2015 Wiley Periodicals, Inc.
Automatic periodic stimulation of the vagus nerve during single‐incision transaxillary robotic thyroidectomy: Feasibility, safety, and first cases
Authors: Lörincz Balazs B. , Möckelmann Nikolaus , Busch Chia‐Jung , Hezel Markus , Knecht Rainald 
Published: November 2015

AbstractBackgroundAutomatic periodic stimulation (APS) of the vagus nerve during thyroid surgery may provide the patient with increased safety to prevent impending thermal or stretch‐related injury to the recurrent laryngeal nerve (RLN).MethodsVagal stimulation would be of particular interest in remote access robotic thyroid surgery, where the RLN may be exposed to more conducted heat because of the exclusive use of the Harmonic scalpel. Using APS, the console surgeon may adjust the dissection technique according to the signal changes to avoid impending thermal damage to the nerve.ResultsIn 2 transaxillary robotic thyroidectomy cases, we placed the vagus electrode onto the ipsilateral vagus trunk through the single‐incision transaxillary access before docking the da Vinci robot. APS of the ipsilateral nerve has been conducted without complications.ConclusionAPS of the ipsilateral vagus is feasible and safe during transaxillary robotic thyroidectomy, and may contribute to prevent impending thermal injury to the RLN. © 2015 Wiley Periodicals, Inc. Head Neck 38: 482–485, 2016