bluuebunny/crossref_metadata_2025_split huggingface dataset:
Optimal time alignment of tide‐gauge tsunami waveforms in nonlinear inversions: Application to the 2015 Illapel (Chile) earthquake
Authors: Romano F. , Piatanesi A. , Lorito S. , Tolomei C. , Atzori S. , Murphy S. 
Published: October 2016

AbstractTsunami waveform inversion is often used to retrieve information about the causative seismic tsunami source. Tide gauges record tsunamis routinely; however, compared to deep‐ocean sensor data, tide‐gauge waveform modeling is more difficult due to coarse/inaccurate local bathymetric models resulting in a time mismatch between observed and predicted waveforms. This can affect the retrieved tsunami source model, thus limiting the use of tide‐gauge data. A method for nonlinear inversion with an automatic optimal time alignment (OTA), calculated by including a time shift parameter in the cost function, is presented. The effectiveness of the method is demonstrated through a series of synthetic tests and is applied as part of a joint inversion with interferometric synthetic aperture radar data for the slip distribution of the 2015 Mw 8.3 Illapel earthquake. The results show that without OTA, the resolution on the slip model degrades significantly and that using this method for a real case strongly affects the retrieved slip pattern.
Radiation and atmospheric circulation controls on carbonyl sulfide concentrations in the marine boundary layer
Authors: Berkelhammer M. , Steen‐Larsen H. C. , Cosgrove A. , Peters A. J. , Johnson R. , Hayden M. , Montzka S. A. 
Published: October 2016

AbstractA potential closure of the global carbonyl sulfide (COS or OCS) budget has recently been attained through a combination of remote sensing, modeling, and extended surface measurements. However, significant uncertainties in the spatial and temporal dynamics of the marine flux still persist. In order to isolate the terrestrial photosynthetic component of the global atmospheric OCS budget, tighter constraints on the marine flux are needed. We present 6 months of nearly continuous in situ OCS concentrations from the North Atlantic during the fall and winter of 2014–2015 using a combination of research vessel and fixed tower measurements. The data are characterized by synoptic‐scale ∼100 pmol mol−1 variations in marine boundary layer air during transitions from subtropical to midlatitude source regions. The synoptic OCS variability is shown here to be a linear function of the radiation history along an air parcel's trajectory with no apparent sensitivity to the chlorophyll concentration of the surface waters that the air mass interacted with. This latter observation contradicts expectations and suggests a simple radiation limitation for the combined direct and indirect marine OCS emissions. Because the concentration of OCS in the marine boundary layer is so strongly influenced by an air parcel's history, marine and atmospheric concentrations would rarely be near equilibrium and thus even if marine production rates are held constant at a given location, the ocean‐atmosphere flux would be sensitive to changes in atmospheric circulation alone. We hypothesize that changes in atmospheric circulation including latitudinal shifts in the storm tracks could affect the marine flux through this effect.
Bicyclic Aziridinium Ions in Azaheterocyclic Chemistry – Preparation and Synthetic Application of 1‐Azoniabicyclo[n.1.0]alkanes
Authors: Dolfen Jeroen , Yadav Nagendra Nath , De Kimpe Norbert , D'hooghe Matthias , Ha Hyun‐Joon 
Published: October 2016

AbstractRecent advances in the field of ring‐expansion chemistry, involving 1‐azoniabicyclo[n.1.0]alkane scaffolds (bicyclic aziridinium ions) as key transient intermediates, have made it possible to efficiently construct a broad variety of medium‐ and large‐sized functionalized nitrogen‐containing heterocycles. In this tutorial review, a comprehensive survey of all pathways leading to the generation of 1‐azoniabicyclo[n.1.0]alkanes is provided, as well as a discussion on their subsequent ring expansions to relevant azaheterocycles governed by ring size, substitution pattern, and/or nature of applied nucleophiles.magnified image
Nitrosylation of Nitric‐Oxide‐Sensing Regulatory Proteins Containing [4Fe‐4S] Clusters Gives Rise to Multiple Iron–Nitrosyl Complexes
Authors: Serrano Pauline N. , Wang Hongxin , Crack Jason C. , Prior Christopher , Hutchings Matthew I. , Thomson Andrew J. , Kamali Saeed , Yoda Yoshitaka , Zhao Jiyong , Hu Michael Y. , Alp Ercan E. , Oganesyan Vasily S. , Le Brun Nick E. , Cramer Stephen P. 
Published: October 2016

AbstractThe reaction of protein‐bound iron–sulfur (Fe‐S) clusters with nitric oxide (NO) plays key roles in NO‐mediated toxicity and signaling. Elucidation of the mechanism of the reaction of NO with DNA regulatory proteins that contain Fe‐S clusters has been hampered by a lack of information about the nature of the iron‐nitrosyl products formed. Herein, we report nuclear resonance vibrational spectroscopy (NRVS) and density functional theory (DFT) calculations that identify NO reaction products in WhiD and NsrR, regulatory proteins that use a [4Fe‐4S] cluster to sense NO. This work reveals that nitrosylation yields multiple products structurally related to Roussin's Red Ester (RRE, [Fe2(NO)4(Cys)2]) and Roussin's Black Salt (RBS, [Fe4(NO)7S3]. In the latter case, the absence of 32S/34S shifts in the Fe−S region of the NRVS spectra suggest that a new species, Roussin's Black Ester (RBE), may be formed, in which one or more of the sulfide ligands is replaced by Cys thiolates.
Dispersion Forces, Disproportionation, and Stable High‐Valent Late Transition Metal Alkyls
Authors: Liptrot David J. , Guo Jing‐Dong , Nagase Shigeru , Power Philip P. 
Published: October 2016

AbstractThe transition metal tetra‐ and trinorbornyl bromide complexes, M(nor)4 (M=Fe, Co, Ni) and Ni(nor)3Br (nor=1‐bicyclo[2.2.1]hept‐1‐yl) and their homolytic fragmentations were studied computationally using hybrid density functional theory (DFT) at the B3PW91 and B3PW91‐D3 dispersion‐corrected levels. Experimental structures were well replicated; the dispersion correction resulted in shortened M−C bond lengths for the stable complexes, and it was found that Fe(nor)4 receives a remarkable 45.9 kcal mol−1 stabilization from the dispersion effects whereas the tetragonalized Co(nor)4 shows stabilization of 38.3 kcal mol−1. Ni(nor)4 was calculated to be highly tetragonalized with long Ni−C bonds, providing a rationale for its current synthetic inaccessibility. Isodesmic exchange evaluation for Fe(nor)4 confirmed that dispersion force attraction between norbornyl substituents is fundamental to the stability of these species.
Direct Conversion of Nitriles into Alkene “Isonitriles”
Authors: Li Yajun , Fleming Fraser F. 
Published: October 2016

AbstractThe sequenced addition of RLi to nitriles, trapping with isopropylformate, and dehydration with phosphoryl chloride provides an efficient, direct synthesis of alkene isocyanides. The one‐pot sequence involves a series of carefully orchestrated steps: addition, formylation, tautomerization, and dehydration, with CuCN catalyzing a key equilibration of a formyl imine to an N‐formyl enamine. The resulting aromatic alkeneisocyanides, that are otherwise challenging to synthesize, engage in an unusual [4+2]‐type cycloaddition/1,3‐H shift/decyanation sequence to afford substituted naphthalenes.
Acceptance of bio‐based products in the business‐to‐business market and public procurement: Expert survey results
Authors: Peuckert Jan , Quitzow Rainer 
Published: October 2016

AbstractWe present the most important results of two expert surveys of the acceptance of bio‐based products in the business‐to‐business (B2B) sector and in the public sector. Both surveys follow a Delphi approach giving insight into key market drivers and barriers, the most important information requirements, as well as perceptions on the role of product labeling and standardization. The business survey shows that market drivers differ significantly across European countries, a point to be taken into account when developing harmonized approaches for the European Union. Furthermore, the importance of market factors also varies across sub‐groups of bio‐based products. The labeling of bio‐based products, preferably in combination with additional environmental and sustainability criteria, receives broad support from the experts. The procurement survey identifies effective policy measures and informational needs for enhancing the uptake of bio‐based products in (green) public procurement. Key findings include that bio‐based products are not (yet) considered a relevant category and that bio‐based content on its own is typically not viewed as a relevant justification for inclusion in green public procurement schemes. Moreover, eco‐labeling schemes are important points of reference, suggesting that the incorporation of bio‐based content as criteria in relevant labeling schemes could also promote the acceptance of bio‐based products in the public sector. © 2016 Society of Chemical Industry and John Wiley & Sons, Ltd
Impedance technology reduces the enumeration time of Brettanomyces yeast during beer fermentation
Authors: van Wyk Sanelle , Silva Filipa V.M. 
Published: October 2016

AbstractBrettanomyces yeasts are increasingly being used to produce lambic style beers and craft beers with unique flavors. Currently, the industry monitors Brettanomyces bruxellensis using time consuming plate counting. B. bruxellensis is a fastidious slow growing organism, requiring five days of incubation at 30°C for visible growth on agar plates. Thus, a need exists to develop a quicker, feasible method to enumerate this yeast. The aim of this study was therefore to determine the feasibility of using the ‘direct’ and ‘indirect’ impedance methods for the enumeration of B. bruxellensis in beer and to monitor the growth of the yeast during fermentation. The impedance methods were able to decrease the incubation time of beer samples containing Brettanomyces from 120 h down to 2 and 84 h for samples containing 107 and 103 cfu/mL, respectively. The ‘indirect’ method was more successful than the ‘direct’ method, presenting a smaller error and wider detection range. Overall, the ‘indirect’ impedance method is a viable alternative to plate counting for the enumeration of yeasts in the brewing industry because it decreases preparation and incubation times, thereby increasing throughput and decreasing the chance of contamination.
Filling some gaps in market mavenism research
Authors: Reinecke Flynn Leisa , Goldsmith Ronald Earl 
Published: October 2016

AbstractSince Feick and Price introduced the concept of market mavenism almost 30 years ago, researchers have accumulated a large body of empirical findings describing market maven attitudes, behaviors, and characteristics. Surprisingly, only a few studies examine the relationship between market mavenism and its personality antecedents represented by the Big Five theory. In addition, 2 consequences of mavenism, brand loyalty and frugality, have not been studied. The present study contributes to understanding mavenism by filling some gaps in this body of knowledge by using data from a sample of 351 adult US consumers. The findings reveal moderate positive associations of mavenism with openness to experience, extraversion, and agreeableness and weak positive associations with conscientiousness and emotional stability. They also show that market mavenism is positively related to frugality and negatively related to brand loyalty. The findings also confirm that mavens shop more and buy more than other consumers do. These findings continue to expand our understanding of market mavenism and provide insights that marketing managers might use as they factor mavenism into their strategies. Copyright © 2016 John Wiley & Sons, Ltd.
The Driving Force of Photoinduced Charge Separation in Metal‐Cluster‐Encapsulated Triphenylamine‐[80]fullerenes
Authors: Martínez Juan Pablo , Solà Miquel , Voityuk Alexander A. 
Published: October 2016

AbstractUnderstanding photoinduced charge separation in fullerene‐based dye‐sensitized solar cells is crucial for the development of photovoltaic devices. We investigate here how the driving force of the charge separation process in conjugates of M@C80 (M=Sc3N, Sc3CH, Sc3NC, Sc4O2, and Sc4O3) with triphenylamine (TPA) depends on the nature of the metal cluster. Both singlet and triplet excited‐state electron‐transfer reactions are considered. These results based on TD‐DFT calculations demonstrate that the driving force of charge separation in TPA‐M@C80 can be tuned well by varying the structure of the metal cluster encapsulated inside the fullerene cage.
Synthesis of Glycoborine, Glybomine A and B, the Phytoalexin Carbalexin A and the β‐Adrenoreceptor Antagonists Carazolol and Carvedilol
Authors: Brütting Christian , Hesse Ronny , Jäger Anne , Kataeva Olga , Schmidt Arndt W. , Knölker Hans‐Joachim 
Published: October 2016

AbstractWe describe a regioselective synthesis of 4‐ or 5‐substituted carbazoles by oxidative cyclisation of meta‐oxygen‐substituted N‐phenylanilines. Using the regiodirecting effect of a pivaloyloxy group, we prepared 4‐hydroxycarbazole, a precursor for the enantiospecific synthesis of the β‐adrenoreceptor antagonists (−)‐(S)‐carazolol (5) and (−)‐(S)‐carvedilol (6). Regioselective palladium(II)‐catalysed cyclisation of different diarylamines led to total synthesis of glycoborine (7) and the first total syntheses of the phytoalexin carbalexin A (8), glybomine A (9) and glybomine B (10). For glybomine B (10), a 5‐hydroxycarbazole was converted into the corresponding triflate and utilized for introduction of a prenyl substituent.
Controlled Orthogonal Self‐Assembly of Heterometal‐Decorated Coordination Cages
Authors: Liu Guoliang , Zeller Matthias , Su Kongzhao , Pang Jiandong , Ju Zhanfeng , Yuan Daqiang , Hong Maochun 
Published: October 2016

AbstractMultiple orthogonal coordinative interactions were utilized to construct heterometal‐decorated tetrahedral cages from in situ formed trinuclear ZrIV clusters through the combination with other metal ions such as CuII or PdII. Through effective use of the hard/soft acid/base principle, the orthogonal self‐assembly process of Zr‐bpydc‐CuCl2 (H2bpydc=2,2‐bipyridine‐5,5‐dicarboxylic acid) can be finely controlled using three strategies: post‐synthetic metallization, a stepwise metalloligand approach, or a one‐pot reaction.
Effect of Substituents and Initial Degree of Functionalization of Alkylated Single‐Walled Carbon Nanotubes on Their Thermal Stability and Photoluminescence Properties
Authors: Maeda Yutaka , Takehana Yuya , Dang Jing‐Shuang , Suzuki Mitsuaki , Yamada Michio , Nagase Shigeru 
Published: October 2016

AbstractAlkylated single‐walled carbon nanotubes (SWNTs) have been thermally treated to determine the influence of substituents and the degree of functionalization on their thermal stability and photoluminescence (PL) properties. Alkylated SWNTs were prepared by treating SWNTs with sodium naphthalenide and alkyl bromide. The defunctionalization of the alkylated SWNTs was monitored by absorption and Raman spectra. Selective recovery of the characteristic absorption and radial breathing mode peaks was observed during the thermal treatment, which indicates that the thermal stability of the alkylated SWNTs decreases with increases in SWNT diameter and degree of functionalization. n‐Butylated and phenethylated SWNTs showed higher thermal stability than sec‐butylated and benzylated SWNTs for a similar degree of functionalization, respectively. The diameter selectivity and effect of substituents on the thermal elimination reaction were confirmed by density functional theory. In addition, it was shown that the initial degree of functionalization of the alkylated SWNTs, with the alkyl group and degree of functionalization being kept constant after thermal treatment, strongly affects their PL properties; Stokes shift, and PL peak intensity.
Asymmetric Catalytic Aza‐Diels–Alder/Ring‐Closing Cascade Reaction Forming Bicyclic Azaheterocycles by Trienamine Catalysis
Authors: Li Yang , Barløse Casper , Jørgensen Julie , Carlsen Bjørn Dreiø , Jørgensen Karl Anker 
Published: October 2016

AbstractAn asymmetric catalytic aza‐Diels–Alder/ring‐closing cascade reaction between acylhydrazones and in situ formed trienamines is presented. The reaction proceeds through a formal aza‐Diels–Alder cycloaddition, followed by a ring‐closing reaction forming the hemiaminal ring leading to chiral bicyclic azaheterocycles in moderate to good yield (up to 71 %), good enantio‐ (up to 92 % ee) and diastereoselectivity (up to >20:1 d.r.). Furthermore, transformations are presented to show the potential application of the formed product.
Ruthenium(II) Biscarboxylate‐Catalyzed Borylations of C(sp2)−H and C(sp3)−H Bonds
Authors: Sarkar Suman De , Kumar N. Y. Phani , Ackermann Lutz 
Published: October 2016

AbstractVersatile borylations of C(sp2)−H and C(sp3)−H were achieved with ruthenium(II) biscarboxylate complexes. The robust nature of the ruthenium(II) catalyst enabled C(sp3)−H borylation on pyrrolidines, piperidines, and azepanes with ample scope and excellent positional selectivity control.
Construction and analysis of tissue microarrays in the era of digital pathology: a pilot study targeting CDX1 and CDX2 in a colon cancer cohort of 612 patients
Authors: Nolte Sarah , Zlobec Inti , Lugli Alessandro , Hohenberger Werner , Croner Roland , Merkel Susanne , Hartmann Arndt , Geppert Carol I , Rau Tilman T 
Published: October 2016

AbstractCDX1 and CDX2 are possibly predictive biomarkers in colorectal cancer. We combined digitally‐guided (next generation) TMA construction (ngTMA) and the utility of digital image analysis (DIA) to assess accuracy, tumour heterogeneity and the selective impact of different combined intensity‐percentage levels on prognosis.CDX1 and CDX2 immunohistochemistry was performed on ngTMAs covering normal tissue, tumour centre and invasive front. The percentages of all epithelial cells per staining intensity per core were analysed digitally. Beyond classical prognosis analysis following REMARK guidelines, we investigated pre‐analytical conditions, three different types of heterogeneity (mosaic‐like, targeted and haphazard) and influences on cohort segregation and patient selection. The ngTMA‐DIA approach produced robust biomarker data with infrequent core loss and excellent on‐target punching. The detailed assessment of tumour heterogeneity could – except for a certain diffuse mosaic‐like heterogeneity – exclude differences between the invasive front and tumour centre, as well as detect haphazard clonal heterogeneous elements. Moreover, lower CDX1 and CDX2 counts correlated with mucinous histology, higher TNM stage, higher tumour grade and worse survival (p < 0.01, all). Different protein expression intensity levels shared comparable prognostic power and a great overlap in patient selection. The combination of ngTMA with DIA enhances accuracy and controls for biomarker analysis. Beyond the confirmation of CDX1 and CDX2 as prognostically relevant markers in CRC, this study highlights the greater robustness of CDX2 in comparison to CDX1. For the assessment of CDX2 protein loss, cut‐points as percentage data of complete protein loss can be deduced as a recommendation.
Retro‐1 Analogues Differentially Affect Oligonucleotide Delivery and Toxin Trafficking
Authors: Yang Bing , Ming Xin , Abdelkafi Hajer , Pons Valerie , Michau Aurelien , Gillet Daniel , Cintrat Jean‐Christophe , Barbier Julien , Juliano Rudy 
Published: October 2016

AbstractRetro‐1 is a small molecule that displays two important biological activities: First, it blocks the actions of certain toxins by altering their intracellular trafficking. Second, it enhances the activity of oligonucleotides by releasing them from entrapment in endosomes. This raises the question of whether the two actions involve the same cellular target. Herein we report the effects of several Retro‐1 analogues on both toxins and oligonucleotides. We found analogues that affect toxins but not oligonucleotides and vice‐versa, while Retro‐1 is the only compound that affects both. This indicates that the molecular target(s) involved in the two processes are distinct.
A novel PDWC‐UCO algorithm‐based buffer placement in FPGA architecture
Authors: Arumugam Sridevi , Viswanaathan Lakshmiprabha 
Published: October 2016

SummaryClock distribution networks consume a significant amount of the whole chip power budget. Therefore, reduction in the power consumption of the clock networks is a significant objective in high‐performance Integrated Circuit (IC) designs. This paper presents a novel Particle Distance Weighted Clustering (PDWC)‐Unity Clustering Optimization (UCO) algorithm for the placement of clock buffers in the Field Programmable Gate Array (FPGA) architecture. A novel PDWC algorithm is applied for clustering the logical components based on the minimum distance between components. A UCO algorithm is developed to determine the location for the placement of the buffers. This clustering technique reduces the delay rate of the architecture because of the minimum number of logical components. The overall area and power consumption of the FPGA architecture are reduced because of the placement of the buffers and latches. Our proposed PDWC‐UCO algorithm achieves lower delay, power consumption, wire length, latency and skew than the existing Flip‐Flop (FF) merging and register clustering algorithms. Copyright © 2016 John Wiley & Sons, Ltd.
Synergic Effect of Naphthylated Carbon Nanotubes and Gold Nanoparticles on Catalytic Performance of Hybrid Films Containing Bilirubin Oxidase for the Dioxygen Reduction
Authors: Grippo Valentina , Pawłowska Joanna , Biernat Jan F. , Bilewicz Renata 
Published: October 2016

AbstractTo improve the direct electron transfer from a multicopper oxidase MvBOd to the glassy carbon electrode surface the naphthylated multiwall carbon nanotubes (Napht‐MWCNTs) are combined with gold nanoparticles (AuNPs) to form a conductive network at the electrode and to increase its working surface. Such approach allowed to eliminate the necessity of employing mediators to reach elevated current values. The enzyme stability was improved by accommodating it in a biomimetic film of lipidic liquid‐crystalline mesophase of cubic symmetry. The cubic phase hosted the enzyme in its fully active form for days of continuous work of the electrode.
Third‐generation Sulfite Biosensor Based on Sulfite Oxidase Immobilized on Aminopropyltriethoxysilane Modified Indium Tin Oxide
Authors: Saengdee Pawasuth , Promptmas Chamras , Zeng Ting , Leimkühler Silke , Wollenberger Ulla 
Published: October 2016

AbstractIn this paper we report a sulfite biosensor based on immobilization and bioelectrocatalysis of human sulfite oxidase (hSO) on indium tin oxide (ITO). Stable immobilization of catalytically active enzyme in a direct electron transfer configuration was achieved after modification of ITO with aminopropyltriethoxysilane (APTES). The electrochemical characteristics of the hSO modified electrode have been investigated by cyclic voltammetry for various pretreatment and binding conditions. Amperometry was utilized to demonstrate the current responses of the sulfite sensor toward sodium sulfite in an aqueous solution under the optimized conditions. The proposed sulfite sensor exhibits a fast response and high sulfite sensitivity with a linear range of 0.5 to 2 μM. An additional polyvinyl alcohol (PVA) cover membrane was applied to extend the linear working range. As a result, the upper concentration in the linear range for the sulfite sensor was extended from 2 μM to 20 μM for 5 % PVA. In addition, the sulfite sensor with PVA has improved storage stability when kept in 0.5 mM Tris‐buffer, pH 7.0 at 4 °C.