bluuebunny/crossref_metadata_2025_split huggingface dataset:
Roles of Alkaline Earth Ions in Garnet‐Type Superionic Conductors
Authors: Song Shufeng , Kotobuki Masashi , Zheng Feng , Xu Chaohe , Wang Yu , Li Wei Dong Z. , Hu Ning , Lu Li 
Published: November 2016

AbstractThe roles of alkaline earth ions in garnet‐type superionic conductors Li7.1La3Zr1.95M0.05O12 (M=Mg, Sr, Ba) are further investigated. In contrast to previous reports, the alkaline earth ions are specifically allocated to the octahedral sites (Zr4+ sites) instead of dodecahedral sites (La3+ sites) in the present work. The alkaline‐earth‐ion‐doped Li7.1La3Zr1.95M0.05O12 garnets exhibit enhanced room‐temperature conductivities with the increasing ionic radii of alkaline‐earth ions. Ba‐doped Li7.1La3Zr1.95Ba0.05O12 provides the highest conductivity of 1.13×10−3 S cm−1 at room temperature, whereas Mg‐ and Sr‐doped garnets show conductivities of 4.32×10−4 and 8.91×10−4 S cm−1 at room temperature, respectively. The obtained ionic conductivities are comparable to other promising superionic conductors that are already known. Moreover, the alkaline‐earth‐ion‐doped garnets demonstrate a wide electrochemical stability window of 9 V vs. Li/Li+, and stability against metallic lithium by means of symmetric galvanostatic cycling.
Cooperativity in the Self‐Assembly of the Guanine Nucleobase into Quartet and Ribbon Structures on Surfaces
Authors: Paragi Gábor , Fonseca Guerra Célia 
Published: November 2016

AbstractThe guanine nucleobase can self‐assemble into tetrameric or ribbon structures on surfaces or in solution. The origin for the occurrence of different aggregation patterns has not yet been investigated. Herein, a quantum chemical study on the different self‐assembled structures of guanine and xanthine by using dispersion‐corrected DFT is presented. Theoretical investigations can be used to explain, from an electronic point of view, the differences between the experimental findings. With quantitative Kohn–Sham molecular orbital theory and the accompanying energy decomposition analysis, the hydrogen‐bonding mechanism within the guanine ribbons can be disclosed and the preferred self‐assembled structures under different experimental conditions can be explained. An important role of the σ‐electronic system in the guanine self‐assembled structures is revealed as the main factor for the switch between different arrangements on surfaces and in crystals.
Co‐existence of Distinct Supramolecular Assemblies in Solution and in the Solid State
Authors: Reddy G. N. Manjunatha , Huqi Aida , Iuga Dinu , Sakurai Satoshi , Marsh Andrew , Davis Jeffery T. , Masiero Stefano , Brown Steven P. 
Published: November 2016

AbstractThe formation of distinct supramolecular assemblies, including a metastable species, is revealed for a lipophilic guanosine (G) derivative in solution and in the solid state. Structurally different G‐quartet‐based assemblies are formed in chloroform depending on the nature of the cation, anion and the salt concentration, as characterized by circular dichroism and time course diffusion‐ordered NMR spectroscopy data. Intriguingly, even the presence of potassium ions that stabilize G‐quartets in chloroform was insufficient to exclusively retain such assemblies in the solid state, leading to the formation of mixed quartet and ribbon‐like assemblies as revealed by fast magic‐angle spinning (MAS) NMR spectroscopy. Distinct N−H⋅⋅⋅N and N−H⋅⋅⋅O intermolecular hydrogen bonding interactions drive quartet and ribbon‐like self‐assembly resulting in markedly different 2D 1H solid‐state NMR spectra, thus facilitating a direct identification of mixed assemblies. A dissolution NMR experiment confirmed that the quartet and ribbon interconversion is reversible–further demonstrating the changes that occur in the self‐assembly process of a lipophilic nucleoside upon a solid‐state to solution‐state transition and vice versa. A systematic study for complexation with different cations (K+, Sr2+) and anions (picrate, ethanoate and iodide) emphasizes that the existence of a stable solution or solid‐state structure may not reflect the stability of the same supramolecular entity in another phase.
Isomerization of Keggin Al13 Ions Followed by Diffusion Rates
Authors: Oliveri Anna F. , Colla Christopher A. , Perkins Cory K. , Akhavantabib Noushin , Callahan Joseph R. , Pilgrim Corey D. , Smart Scott E. , Cheong Paul H.‐Y. , Pan Long , Casey William H. 
Published: November 2016

AbstractInvited for the cover of this issue is a group of researchers from the University of California Davis, Colgate–Palmolive Company, and Oregon State University. The image depicts aluminum ions as silver spheres, oxygen atoms as red spheres, carbon as black spheres, and nitrogen as green spheres. Hydrogen atoms were omitted for clarity. Read the full text of the article, which also includes insight on the other aluminum clusters that glycine stabilizes, at 10.1002/chem.201604640.
Color separation for improved perceived image quality in terms of graininess and gamut
Authors: Žitinski Elías Paula , Nyström Daniel , Gooran Sasan 
Published: November 2016

AbstractMulti‐channel printing employs additional inks to improve the perceived image quality by reducing the graininess and augmenting the printer gamut. It also requires a color separation that deals with the one‐to‐many mapping problem imposed when using more than three inks. The proposed separation model incorporates a multilevel halftoning algorithm, reducing the complexity of the print characterization by grouping inks of similar hues in the same channel. In addition, a cost function is proposed that weights selected factors influencing the print and perceived image quality, namely color accuracy, graininess and ink consumption. The graininess perception is qualitatively assessed using S‐CIELAB, a spatial low‐pass filtering mimicking the human visual system. By applying it to a large set of samples, a generalized prediction quantifying the perceived graininess is carried out and incorporated as a criterion in the color separation. The results of the proposed model are compared with the separation giving the best colorimetric match, showing improvements in the perceived image quality in terms of graininess at a small cost of color accuracy and ink consumption. © 2016 Wiley Periodicals, Inc. Col Res Appl, 42, 486–497, 2017
A Fundamental Tandem Mass Spectrometry Study of the Collision‐Activated Dissociation of Small Deprotonated Molecules Related to Lignin
Authors: Marcum Christopher L. , Jarrell Tiffany M. , Zhu Hanyu , Owen Benjamin C. , Haupert Laura J. , Easton Mckay , Hosseinaei Omid , Bozell Joseph , Nash John J. , Kenttämaa Hilkka I. 
Published: November 2016

AbstractThe collision‐activated fragmentation pathways and reaction mechanisms of 34 deprotonated model compounds representative of lignin degradation products were explored experimentally and computationally. The compounds were evaporated and ionized by using negative‐ion mode electrospray ionization doped with NaOH to produce abundant deprotonated molecules. The ions were isolated and subjected to collision‐activated dissociation (CAD). Their fragment ions were then isolated and also subjected to CAD. This was repeated until no further fragmentation was observed (up to MS6). This approach enabled the identification of characteristic reaction pathways and delineation of reasonable fragmentation mechanisms for deprotonated molecules containing various functional groups. The varying fragmentation patterns observed for different types of compounds allow for the identification of the functionalities in these compounds. This information was utilized to identify the presence of specific functionalities and their combinations in molecules in an organosolv lignin sample.
Highly Selective Upgrading of Biomass‐Derived Alcohol Mixtures for Jet/Diesel‐Fuel Components
Authors: Liu Qiang , Xu Guoqiang , Wang Xicheng , Liu Xiaoran , Mu Xindong 
Published: November 2016

AbstractIn light of the increasing concern about the energy and environmental problems caused by the combustion of petroleum‐based fuels (e.g., jet and diesel fuels), the development of new procedures for their sustainable production from renewable biomass‐derived platform compounds has attracted tremendous attention recently. Long‐chain ketones/alcohols are promising fuel components owing to the fuel properties that closely resemble those of traditional fuels. The focus of this report is the production of long‐chain ketones/alcohols by direct upgrading of biomass‐derived short‐chain alcohol mixtures (e.g., isopropanol–butanol–ethanol mixtures) in pure water. An efficient Pd catalyst system was developed for these highly selective transformations. Long‐chain ketones/alcohols (C8–C19), which can be used as precursors for renewable jet/diesel fuel, were obtained in good‐to‐high selectivity (>90 %) by using the developed Pd catalyst.
Influence of Binders and Solvents on Stability of Ru/RuOx Nanoparticles on ITO Nanocrystals as Li–O2 Battery Cathodes
Authors: Vankova Svetoslava , Francia Carlotta , Amici Julia , Zeng Juqin , Bodoardo Silvia , Penazzi Nerino , Collins Gillian , Geaney Hugh , O'Dwyer Colm 
Published: November 2016

AbstractFundamental research on Li–O2 batteries remains critical, and the nature of the reactions and stability are paramount for realising the promise of the Li–O2 system. We report that indium tin oxide (ITO) nanocrystals with supported 1–2 nm oxygen evolution reaction (OER) catalyst Ru/RuOx nanoparticles (NPs) demonstrate efficient OER processes, reduce the recharge overpotential of the cell significantly and maintain catalytic activity to promote a consistent cycling discharge potential in Li–O2 cells even when the ITO support nanocrystals deteriorate from the very first cycle. The Ru/RuOx nanoparticles lower the charge overpotential compared with those for ITO and carbon‐only cathodes and have the greatest effect in DMSO electrolytes with a solution‐processable F‐free carboxymethyl cellulose (CMC) binder (<3.5 V) instead of polyvinylidene fluoride (PVDF). The Ru/RuOx/ITO nanocrystalline materials in DMSO provide efficient Li2O2 decomposition from within the cathode during cycling. We demonstrate that the ITO is actually unstable from the first cycle and is modified by chemical etching, but the Ru/RuOx NPs remain effective OER catalysts for Li2O2 during cycling. The CMC binders avoid PVDF‐based side‐reactions and improve the cyclability. The deterioration of the ITO nanocrystals is mitigated significantly in cathodes with a CMC binder, and the cells show good cycle life. In mixed DMSO–EMITFSI [EMITFSI=1‐ethyl‐3‐methylimidazolium bis(trifluoromethylsulfonyl)imide] ionic liquid electrolytes, the Ru/RuOx/ITO materials in Li–O2 cells cycle very well and maintain a consistently very low charge overpotential of 0.5–0.8 V.
Imidazolium‐Functionalized Carbon Nanohorns for the Conversion of Carbon Dioxide: Unprecedented Increase of Catalytic Activity after Recycling
Authors: Calabrese Carla , Liotta Leonarda F. , Carbonell Esther , Giacalone Francesco , Gruttadauria Michelangelo , Aprile Carmela 
Published: November 2016

AbstractSix new hybrid materials composed of carbon nanohorns (CNHs) and highly cross‐linked imidazolium salts were easily synthesized using a one‐step procedure based on the radical oligomerization of bis‐vinylimidazolium salts (bVImiX) in the presence of pristine CNHs. The hybrid materials were characterized and employed as the sole catalysts for the conversion of carbon dioxide into cyclic carbonate by reaction with epoxides. The solids displayed excellent turnover number and productivity. Moreover, four catalysts were investigated in recycling experiments. Two catalysts containing an octyl linker between the imidazolium units and a bromide or an iodide anion showed no loss in activity after three cycles. The other two catalysts containing a p‐xylyl linker and a bromide anion and different CNHs/bVImiX ratios showed an unprecedented increase of activity after recycling.
Functionalization of Polypyrrole Nanopipes with Redox‐Active Polyoxometalates for High Energy Density Supercapacitors
Authors: Dubal Deepak P. , Ballesteros Belén , Mohite Ashwini A. , Gómez‐Romero Pedro 
Published: November 2016

AbstractHybrid materials are very attractive for the fabrication of high‐performance supercapacitors. Here, we have explored organic–inorganic hybrid materials based on open‐end porous 1 D polypyrrole nanopipes (PPy‐NPipes) and heteropolyoxometalates (phosphotungstate ([PW12O40]3−, PW12) or phosphomolybdate ([PMo12O40]3−, PMo12)) that display excellent areal capacitances. Two different hybrid materials (PMo12@PPy and PW12@PPy) were effectively synthesized and used for symmetric supercapacitors. The anchoring of the inorganic nanoclusters onto the conducting polymer nanopipes led to electrodes that stood up to our best expectations exhibiting outstanding areal capacitances that are almost 1.5 to 2 fold higher than that of pristine PPy‐NPipes. In addition, symmetric cells based on PMo12@PPy and PW12@PPy hybrid electrodes were fabricated and showed significant improvement in cell performance with very high volumetric capacitances in the range of 6.3–6.8 F cm−3 (considering the volume of whole device). Indeed, they provide extended potential windows in acidic electrolytes (up to 1.5 V) which led to ultrahigh energy densities of 1.5 and 2.2 mWh cm−3 for PMo12@PPy and PW12@PPy cells, respectively. Thus, these unique organic‐inorganic hybrid symmetric cells displayed extraordinary electrochemical performances far exceeding those of more complex asymmetric systems.
Effects of diversity versus segregation on automatic approach and avoidance behavior towards own and other ethnic groups
Authors: Degner Juliane , Essien Iniobong , Reichardt Regina 
Published: November 2016

AbstractWe present the results of a study in which we measured automatic intergroup behavior and evaluations in ethnic majority and minority group members. We focus our attention on the level of segregation and diversity of immediate life contexts as indicators of outgroup exposure. Specifically, Dutch ethnic minority and majority students enrolled at ethnically segregated and diverse schools completed a measure of automatic approach and avoidance behavior and reported explicit intergroup attitudes. The research is framed into prevailing theories in the field: Social Identity Theory and System Justification Theory. Results of our study suggest that segregation of minority group members' immediate life context may be an important moderator of evaluations as well as approach and avoidance behavior toward ingroup and outgroup. In particular, minority members in segregated schools showed an approach bias towards their ingroup, whereas minority members in diverse schools showed an approach bias towards the majority outgroup.
A multi‐performance design method for seismic upgrading of existing RC frames by BRBs
Authors: Barbagallo Francesca , Bosco Melina , Marino Edoardo M. , Rossi Pier Paolo , Stramondo Paola R. 
Published: November 2016

SummaryIn the world, many existing buildings with RC framed structure were designed according to old seismic standards and present structural deficiencies. Buckling Restrained Braces (BRBs) can be effective for seismic upgrading of these structures, as pointed out by many studies. Nevertheless, Eurocode 8 (EC8) does not provide any rules for design of BRBs. This lack represents a big obstacle for application of this seismic upgrading technique in Europe. For this reason, a method for the design of seismic upgrading interventions by BRBs is proposed in this paper. The method is obtained as the best between two variants developed, investigated and compared in this paper. Based on a numerical investigation, the parameters that control the design method are calibrated to ensure the fulfillment of the Near Collapse performance objective stipulated in EC8. Finally, the capability of the proposed design method in fulfilling also performance objectives not explicitly considered in design is investigated. Copyright © 2016 John Wiley & Sons, Ltd.
Human papillomavirus DNA detection in fine‐needle aspirates as indicator of human papillomavirus–positive oropharyngeal squamous cell carcinoma: A prospective study
Authors: Sivars Lars , Landin David , Haeggblom Linnea , Tertipis Nikolaos , Grün Nathalie , Bersani Cinzia , Marklund Linda , Ghaderi Mehran , Näsman Anders , Ramqvist Torbjörn , Nordfors Cecilia , Munck–Wikland Eva , Tani Edneia , Dalianis Tina 
Published: November 2016

AbstractBackgroundHuman papillomavirus (HPV)‐positive oropharyngeal squamous cell carcinoma (SCC) has a better outcome than most head neck squamous cell carcinomas (HNSCCs) and an HPV‐positive lymph node metastasis likely has an HPV‐positive oropharyngeal SCC origin. Determining HPV‐status in cervical lymph nodes by fine‐needle aspiration cytology (FNAC) may be useful for diagnosis.MethodsFNACs from 66 patients with neck masses were prospectively examined for HPV DNA and HPV16 mRNA by a polymerase chain reaction (PCR)‐based assay, and the data correlated to diagnosis and HPV‐status obtained from histopathological specimens.ResultsAspirates from 17 of 66 patients, later diagnosed with HPV‐positive oropharyngeal SCC, were HPV16 DNA‐positive. HPV16 mRNA was detected in all cases with extractable RNA. All remaining FNACs, including 18 branchial cleft cysts, were HPV DNA‐negative. HPV DNA status in the aspirates showed perfect concordance with corresponding biopsies.ConclusionHPV16 DNA detection in fine‐needle aspirations from neck masses is reliable and HPV16 DNA in a metastasis is a strong indicator of an HPV‐positive oropharyngeal SCC. © 2016 Wiley Periodicals, Inc. Head Neck 39: 419–426, 2017
Cost‐effectiveness of microsurgical reconstruction for head and neck defects after oncologic resection
Authors: Gao Lin Lin , Basta Marten , Kanchwala Suhail K. , Serletti Joseph M. , Low David W. , Wu Liza C. 
Published: November 2016

ABSTRACTBackgroundMicrovascular free tissue transfer has become the main technique used for head and neck reconstruction. We assessed the cost‐effectiveness of free flap reconstruction for head and neck defects after oncologic resection for squamous cell carcinoma (SCC).MethodsWe developed a Markov model of the cost, quality of life, survival, and incremental cost‐effectiveness of reconstruction with free tissue transfer compared with locoregional flaps. Health state probabilities and quality of life scores were determined from literature. Costs were determined from institutional experience. Outcomes included quality‐adjusted life years, costs, and incremental cost‐effectiveness ratio.ResultsFree flap reconstruction was more costly than pedicled flap but associated with greater quality of life with no survival benefit. A value <$50,000 per quality‐adjusted life‐year (QALY) was defined as cost‐effective. The incremental cost‐effectiveness for head and neck free flap reconstruction was below the threshold and, therefore, free flap reconstruction is cost‐effective. Reconstruction was more cost‐effective for patients with lower stage cancers: $4643 per QALY for stage I SCC, $8226 for stage II, $17,269 for stage III, and $23,324 for stage IV. Univariate sensitivity analysis showed the cost‐effectiveness would remain <$50,000 for all stages of SCC for all variables except for QALY after locoregional reconstruction without complications.ConclusionMicrosurgical head and neck reconstruction is cost‐effective compared with locoregional flaps, even more so in patients with early‐stage cancer. This finding supports the current practice of free flap head and neck reconstruction. Screening and early detection are important to optimize costs. © 2016 Wiley Periodicals, Inc. Head Neck 39: 541–547, 2017
Reirradiation with intensity‐modulated radiotherapy for locally recurrent T3 to T4 nasopharyngeal carcinoma
Authors: Chan Oscar S. H. , Sze Henry C. K. , Lee Michael C. H. , Chan Lucy L. K. , Chang Amy T. Y. , Lee Sarah W. M. , Hung Wai Man , Lee Anne W. M. , Ng Wai Tong 
Published: November 2016

ABSTRACTBackgroundThe purpose of this study was to assess the efficacy and toxicities of reirradiation using intensity‐modulated radiotherapy (IMRT) in patients with locally advanced recurrent nasopharyngeal carcinoma (NPC).MethodsThirty‐eight patients with consecutive rT3 to rT4 NPC treated between 2005 and 2013 were retrospectively analyzed.ResultsThe 3‐year overall survival (OS), progression‐free survival (PFS), and local control rate were 47.2%, 17.5%, and 44.3%, respectively. Gross target volume (GTV) D95, GTV D50, and age were all important prognostic factors for OS and PFS, but only GTV D95 was an important determinant for local control. A total of 73.7% patients experienced ≥1 grade 3 late toxicities and 3 patients died of massive epistaxis. Temporal lobe necrosis (TLN) developed sooner with a higher total biological equivalent dose.ConclusionAdequate tumor dose coverage was important for treating rT3 to rT4 NPC. Although late complications were common, treatment‐related mortality was solely vascular in nature. Dose constraints of neurologic structures for reirradiation should be revised with the latest information on late toxicities. © 2016 Wiley Periodicals, Inc. Head Neck 39: 533–540, 2017
Primary Ewing's sarcoma of the sinonasal tract in adults: A challenging disease
Authors: Lombardi Davide , Mattavelli Davide , Redaelli De Zinis Luca O. , Accorona Remo , Morassi Maria L. , Facchetti Fabio , Ferrari Vittorio , Farina Davide , Bertulli Rossella , Nicolai Piero 
Published: November 2016

ABSTRACTBackgroundSinonasal localization of Ewing's sarcoma in adults is an exceedingly rare event.MethodsThe clinical records of 5 patients with primary sinonasal Ewing's sarcoma treated from 1992 to 2012 were retrospectively analyzed. All pathologic slides were reviewed by 2 experienced pathologists. All patients underwent multimodality treatments.ResultsMedian age was 36 years (range, 25–52 years). At referral, 2 patients had the original diagnosis changed by review of the histologic slides. Tumors were classified as T4aN0M0 (4 patients) and T2N0M0 (1 patient). Median follow‐up was 110 months (range, 70–139 months). Only 1 patient, who started treatment elsewhere based on an incorrect histologic diagnosis, experienced multiple recurrences and eventually died of widespread metastasis.ConclusionCorrect pathologic diagnosis can have a crucial impact on treatment planning and outcome. Multimodality therapy is the key for long‐term successful results. Because of the rarity of the tumor, referral to highly experienced care centers is strongly recommended. © 2016 Wiley Periodicals, Inc. Head Neck 39: E45–E50, 2017
Molecular features of copper binding proteins involved in copper homeostasis
Authors: Inesi Giuseppe 
Published: November 2016

AbstractCopper has a wide and important role in biological systems, determining conformation and activity of many metalloproteins and enzymes, such as cytochrome oxidase and superoxide dismutase . Furthermore, due to its possible reactivity with nonspecific proteins and toxic effects, elaborate systems of absorption, concentration buffering, delivery to specific protein sites and elimination, require a complex system including small carriers, chaperones and active transporters. The P‐type copper ATPases ATP7A and ATP7B provide an important system for acquisition, active transport, distribution and elimination of copper. Relevance of copper metabolism to human diseases and therapy is already known. It is quite certain that further studies will reveal detailed and useful information on biochemical mechanisms and relevance to diseases. © 2016 IUBMB Life, 69(4):211–217, 2017