bluuebunny/crossref_metadata_2025 huggingface dataset:
ChemInform Abstract: Asymmetric Catalysis with an Inert Chiral‐at‐Metal Iridium Complex.
Authors: Chen Liang‐An , Xu Weici , Huang Biao , Ma Jiajia , Wang Lun , Xi Jianwei , Harms Klaus , Gong Lei , Meggers Eric
Published: December 2013

Novel chiral iridium complexes are synthesized and used as a catalyst for the asymmetric hydrogenation reaction of β,β‐disubstituted nitroolefins.
ChemInform Abstract: Heck and Sonogashira Cross‐Coupling Reactions Using Recyclable Pd—Fe3O4 Heterodimeric Nanocrystal Catalysts.
Authors: Chung Jooyoung , Kim Jinju , Jang Youngjin , Byun Sangmoon , Hyeon Taeghwan , Kim B. Moon
Published: December 2013

The title reactions proceed smoothly in the presence of heterobimetallic nanocrystals without the need of additives.
ChemInform Abstract: Ligand and Substrate Effects During Pd‐Catalyzed Cyclizations of Alkyne‐Tethered Cyclohexadienones.
Authors: Tello‐Aburto Rodolfo , Kalstabakken Kyle A. , Harned Andrew M.
Published: December 2013

It is found that the Pd‐catalyzed cyclization of alkyne‐tethered cyclohexadienones is highly sensitive to the steric environment of both the ligand as well as the substrate.
ChemInform Abstract: Diazo Compounds as Electrophiles to React with 1,4‐Dilithio‐1,3‐dienes: Efficient Synthesis of 1‐Imino‐pyrrole Derivatives.
Authors: Zhan Ming , Zhang Shaoguang , Zhang Wen‐Xiong , Xi Zhenfeng
Published: December 2013

1,4‐Dilithio‐1,3‐dienes, generated from the corresponding 1,4‐diiododienes are coupled with diaryldiazomethanes to yield 1‐iminopyrroles after aqueous work‐up in air.
ChemInform Abstract: Highly Efficient Chemoselective Synthesis of Polysubstituted Pyrroles via Isocyanide‐Based Multicomponent Domino Reaction.
Authors: Wang Xiang , Xu Xiao‐Ping , Wang Shun‐Yi , Zhou Weiqun , Ji Shun‐Jun
Published: December 2013

A novel synthesis of highly substituted pyrroles is achieved by catalyst‐free reaction of isocyanides, primary or secondary amines and gem‐dicyanoalkenes (VII).
ChemInform Abstract: Enantioconvergent Cross‐Couplings of Racemic Alkylmetal Reagents with Unactivated Secondary Alkyl Electrophiles: Catalytic Asymmetric Negishi α‐Alkylations of N‐Boc‐Pyrrolidine.
Authors: Cordier Christopher J. , Lundgren Rylan J. , Fu Gregory C.
Published: December 2013

For the first time the title reaction is developed.
ChemInform Abstract: Silver‐Catalyzed Carboazidation of Arylacrylamides.
Authors: Wei Xiao‐Hong , Li Ya‐Min , Zhou An‐Xi , Yang Ting‐Ting , Yang Shang‐Dong
Published: December 2013

The silver‐catalyzed carboazidation of alkenes and a subsequent CH‐functionalization cascade process allows the synthesis of a wide range of azide oxindoles.
ChemInform Abstract: Enantioselective Chlorocyclization of Indole Derived Benzamides for the Synthesis of Spiro‐indolines.
Authors: Yin Qin , You Shu‐Li
Published: December 2013

Enantioselective chlorocyclization of indole derived benzamides (I) and (III) offers an efficient method for the construction of chiral indole skeletons (II) and (IV).
ChemInform Abstract: Diverse Reactivity in Microwave‐Promoted Catalyst‐Free Coupling of Substituted Anilines with Ethyl Trifluoropyruvate and Biological Evaluation.
Authors: Zhang Chen , Zhuang Dao‐Min , Li Jia , Chen Si‐Yuan , Du Xiao‐Long , Wang Jian‐Yong , Li Jing‐Yun , Jiang Biao , Yao Jian‐Hua
Published: December 2013

The reactivity of electron‐donating substituted anilines with ethyl trifluoropyruvate is studied.
ChemInform Abstract: Lewis Base Catalyzed Synthesis of Multisubstituted 4‐Sulfonyl‐1H‐pyrazole Involving a Novel 1,3‐Sulfonyl Shift.
Authors: Zhu Yu , Lu Wen‐Ting , Sun Hong‐Chao , Zhan Zhuang‐Ping
Published: December 2013

A simple one‐pot procedure allows the conversion of N‐propargylic sulfonylhydrazones into the title pyrazole derivatives via allenic sulfonamide formation and 1,3‐sulfonyl shift followed by an intramolecular Michael addition.
ChemInform Abstract: Synthesis and Cytotoxic Activity Evaluation of 2,3‐Thiazolidin‐4‐one Derivatives on Human Breast Cancer Cell Lines.
Authors: Pezzi Vincenzo , et al. et al.
Published: December 2013

Some of the title compounds (IV), obtained via a multicomponent reaction, exhibit strong inhibitory effects on the breast cancer cell growth.
ChemInform Abstract: Synthesis and Modification of Light‐Sensitive 3‐Acyl‐2‐hetarylchromones Containing Bromomethyl Group in the Acyl Fragment.
Authors: Semenova I. S. , Levchenko K. S. , Yarovenko V. N. , Krayushkin M. M. , Barachevskii V. A. , Kobeleva O. I. , Valova T. M.
Published: December 2013

Photosensitive 3‐aroyl‐2‐hetarylchromone derivatives containing a bromomethyl‐group in the 3‐aroyl fragment are synthesized and reacted with various N‐, S‐, and O‐nucleophiles.
ChemInform Abstract: An Efficient Transition‐Metal‐Chloride/Sodium‐Nitrite/TEMPO Catalytic System for Aerobic Oxidative Aromatization of Hantzsch 1,4‐Dihydropyridines.
Authors: Lou Bin‐Hui , Chen Shu‐Bin , Wang Jian , Chen Ying , Li Jing‐Hua
Published: December 2013

MnCl2, NiCl2, FeCl3, and several Cu(I) and Cu(II) salts are disclosed as efficient oxidation catalysts for 1,4‐dihydropyridines.
ChemInform Abstract: IBX Mediated Reaction of β‐Enamino Esters with Allylic Alcohols: A One‐Pot Metal Free Domino Approach to Functionalized Pyridines.
Authors: Gade Narendar Reddy , Devendram V. , Pal Manojit , Iqbal Javed
Published: December 2013

IBX facilitates the reaction of β‐enamino esters (I) with allylic alcohols (II) and (IV) allowing a direct synthesis of functionalized pyridines, including 2‐substituted nicotinic acids (III) and densely substituted pyridines (V).
ChemInform Abstract: Synthesis and Photophysical Properties of Novel 4‐Aryl Substituted Thiophene Derivatives with a Vinyl‐quinoline Unit.
Authors: Xu Zhaozhe , Yu Dian , Yu Mingxin
Published: December 2013

A series of novel fluorescent thiophene and quinoline derivatives are obtained by palladium‐catalyzed cross‐coupling reaction of bromothiophenyl‐vinylquinolines (III) with various arylboronic acids.
ChemInform Abstract: Atroposelective [2 + 2 + 2] Cycloadditions Catalyzed by a Rhodium(I)‐Chiral Phosphate System.
Authors: Aubert Corinne , et al. et al.
Published: December 2013

The first asymmetric chiral anion‐directed transition metal‐catalyzed [2 + 2 + 2] cycloaddition using a Rh(I)/phosphate system is described.
ChemInform Abstract: Regioselective Synthesis of 6‐Aryl‐benzo[h][1,2,4]‐triazolo[5,1‐b]quinazoline‐7,8‐diones as Potent Antitumoral Agents.
Authors: Wu Liqiang , Zhang Chong , Li Weilin
Published: December 2013

A novel method for the regioselective synthesis of the title compounds (IV) is developed using the sulfamic acid catalyzed three‐component coupling of aldehydes, 2‐hydroxy‐1,4‐naphthoquinone and 3‐amino‐1,2,4‐triazole under solvent‐free reaction conditions.
ChemInform Abstract: [4 + 3] Cycloaddition of in situ Generated Azoalkenes with C,N‐Cyclic Azomethine Imines: Efficient Synthesis of Tetrazepine Derivatives.
Authors: Hu Xiao‐Qiang , Chen Jia‐Rong , Gao Shuang , Feng Bin , Lu Liang‐Qiu , Xiao Wen‐Jing
Published: December 2013

The title cycloaddition reaction affords highly functionalized 1,2,4,5‐tetrazepine derivatives such as (III) and (V) in good yields.
ChemInform Abstract: Nucleophilic Fluoroalkylation of (Bromomethyl)pinacolborane Using Silicon Reagents.
Authors: Levin Vitalij V. , Elkin Pavel K. , Struchkova Marina I. , Dilman Alexander D.
Published: December 2013

The reaction proceeds through initial formation of borate anions followed by intramolecular nucleophilic substitution of bromine functionality.
ChemInform Abstract: Reactions of N,N‐Dimethylamino(diphenylphosphoryl)chloromethane with Alkan‐2‐ones.
Authors: Morgalyuk V. P. , Strelkova T. V. , Nifant'ev E. E.
Published: December 2013

The title reaction gives α‐phosphorylated alcohols according to an Abramov‐type reaction [→ (III)] or phosphorylated Mannich bases (V) depending on the ketone structure.
ChemInform Abstract: Reaction of Hydroquinone with 2‐Ethoxyvinylphosphonyl Dichloride.
Authors: Sadykova Yu. M. , Dalmatova N. V. , Burilov A. R. , Pudovik M. A.
Published: December 2013

The reaction of phosphonic dichloride (I) with hydroquinone (II) leads to the cage‐type phosphonate (III) in one‐step.
ChemInform Abstract: Inorganic Chemistry: A Reducing Role for Boron
Authors: Arnold Polly L.
Published: December 2013

Review: discussion of the usefulness of boron in C—C bond formation processes; 8 refs.
ChemInform Abstract: Recent Advances in Transition‐Metal‐Catalyzed Trifluoromethylation and Related Transformations
Authors: Chen Pinhong , Liu Guosheng
Published: December 2013

Review: 122 refs.
ChemInform Abstract: Methods for Synthesis of Meso‐substituted Tetrabenzoporphyrins
Authors: Galanin N. E. , Shaposhnikov G. P. , Koifman O. I.
Published: December 2013

Review: 109 refs.
ChemInform Abstract: Dendrimers as Macromolecular Tools to Tackle from Colon to Brain Tumor Types: A Concise Overview
Authors: Mignani Serge , Majoral Jean‐Pierre
Published: December 2013

Review: < 200 refs.
ChemInform Abstract: Research Progress of Palladium Catalysts for Methane Combustion
Authors: Liu Wenge , Guo Deyong , Xu Xin
Published: December 2013

Review: 68 refs.
ChemInform Abstract: Ionic Liquid Propellants: Future Fuels for Space Propulsion
Authors: Zhang Qinghua , Shreeve Jean'ne M.
Published: December 2013

Review: 31 refs.
ChemInform Abstract: Photonic Crystal Fibres for Chemical Sensing and Photochemistry
Authors: Cubillas Ana M. , Unterkofler Sarah , Euser Tijmen G. , Etzold Bastian J. M. , Jones Anita C. , Sadler Peter J. , Wasserscheid Peter , Russell Philip St. J.
Published: December 2013

Review: 201 refs.
Definition of chromaticity coordinates
Authors: Brill Michael H.
Published: December 2013

The CIE defines chromaticity coordinates as the ratio of each of a set of three tristimulus values to their sum. As shown here, for two‐equation systems such as 1964 (u′,v′), there is always a tristimulus coordinate system that allows this definition to work. However, to include systems like that of MacLeod and Boynton in which three equations define chromaticity, an extension of the CIE definition would require a linear transformation that follows the ratio process. © 2013 Wiley Periodicals, Inc. Col Res Appl, 39, 317–318, 2014; Published Online 20 December 2013 in Wiley Online Library
(wileyonlinelibrary.com). DOI 10.1002/col.21863
Exciplex Emission from a Boron Dipyrromethene (Bodipy) Dye Equipped with a Dicyanovinyl Appendage
Authors: Nano Adela , Ziessel Raymond , Stachelek Patrycja , Alamiry Mohammed A. H. , Harriman Anthony
Published: December 2013

The photophysical properties of a prototypic donor–acceptor dyad, featuring a conventional boron dipyrromethene (Bodipy) dye linked to a dicyanovinyl unit through a meso‐phenylene ring, have been recorded in weakly polar solvents. The absorption spectrum remains unperturbed relative to that of the parent Bodipy dye but the fluorescence is extensively quenched. At room temperature, the emission spectrum comprises roughly equal contributions from the regular π, π* excited‐singlet state and from an exciplex formed by partial charge transfer from Bodipy to the dicyanovinyl residue. This mixture moves progressively in favor of the locally excited π, π* state on cooling and the exciplex is no longer seen in frozen media; the overall emission quantum yield changes dramatically near the freezing point of the solvent. The exciplex, which has a lifetime of approximately 1 ns at room temperature, can also be seen by transient absorption spectroscopy, in which it decays to form the locally excited triplet state. Under applied pressure (P<170 MPa), formation of the exciplex is somewhat hindered by restricted rotation around the semirigid linkage and again the emission profile shifts in favor of the π, π* excited state. At higher pressure (170<P<550 MPa), the molecule undergoes reversible distortion that has a small effect on the yield of π, π* emission but severely quenches exciplex fluorescence. In the limiting case, this high‐pressure effect decreases the molar volume of the solute by approximately 25 cm3 and opens a new channel for nonradiative deactivation of the excited‐state manifold.
Conversion of CO2 and C2H6 to Propanoic Acid over a Au‐Exchanged MCM‐22 Zeolite
Authors: Sangthong Winyoo , Probst Michael , Limtrakul Jumras
Published: December 2013

Finding novel catalysts for the direct conversion of CO2 to fuels and chemicals is a primary goal in energy and environmental research. In this work, density functional theory (DFT) is used to study possible reaction mechanisms for the conversion of CO2 and C2H6 to propanoic acid over a gold‐exchanged MCM‐22 zeolite catalyst. The reaction begins with the activation of ethane to produce a gold ethyl hydride intermediate. Hydrogen transfers to the framework oxygen leads then to gold ethyl adsorbed on the Brønsted‐acid site. The energy barriers for these steps of ethane activation are 9.3 and 16.3 kcal mol−1, respectively. Two mechanisms of propanoic acid formation are investigated. In the first one, the insertion of CO2 into the AuH bond of the first intermediate yields gold carboxyl ethyl as subsequent intermediate. This is then converted to propanoic acid by forming the relevant CC bond. The activation energy of the rate‐determining step of this pathway is 48.2 kcal mol−1. In the second mechanism, CO2 interacts with gold ethyl adsorbed on the Brønsted‐acid site. Propanoic acid is formed via protonation of CO2 by the Brønsted acid and the simultaneous formation of a bond between CO2 and the ethyl group. The activation energy there is 44.2 kcal mol−1, favoring this second pathway at least at low temperatures. Gold‐exchanged MCM‐22 zeolite can therefore, at least in principle, be used as the catalyst for producing propanoic acid from CO2 and ethane.
Altering the Self‐organization of Dyes on Titania with Dyeing Solvents to Tune the Charge‐transfer Dynamics of Sensitized Solar Cells
Authors: Wang Yinglin , Yang Lin , Zhang Jing , Li Renzhi , Zhang Min , Wang Peng
Published: December 2013

Herein we selected the model organic donor–acceptor dye C218 and modulated the self‐organization of dye molecules on the surface of titania by changing the dyeing solvent from chlorobenzene to a mixture of acetonitrile and tert‐butanol. We further unveiled the relationship between the microstructure of a dye layer and the multichannel charge‐transfer dynamics that underlie the photovoltaic performance of dye‐sensitized solar cells.
Dye‐Sensitized Solar Cells with Vertically Aligned TiO2 Nanowire Arrays Grown on Carbon Fibers
Authors: Cai Xin , Wu Hongwei , Hou Shaocong , Peng Ming , Yu Xiao , Zou Dechun
Published: December 2013

One‐dimensional semiconductor TiO2 nanowires (TNWs) have received widespread attention from solar cell and related optoelectronics scientists. The controllable synthesis of ordered TNW arrays on arbitrary substrates would benefit both fundamental research and practical applications. Herein, vertically aligned TNW arrays in situ grown on carbon fiber (CF) substrates through a facile, controllable, and seed‐assisted thermal process is presented. Also, hierarchical TiO2‐nanoparticle/TNW arrays were prepared that favor both the dye loading and depressed charge recombination of the CF/TNW photoanode. An impressive conversion efficiency of 2.48 % (under air mass 1.5 global illumination) and an apparent efficiency of 4.18 % (with a diffuse board) due to the 3D light harvesting of the wire solar cell were achieved. Moreover, efficient and inexpensive wire solar cells made from all‐CF electrodes and completely flexible CF‐based wire solar cells were demonstrated, taking into account actual application requirements. This work may provide an intriguing avenue for the pursuit of lightweight, cost‐effective, and high‐performance flexible/wearable solar cells.
Oligo(metallocene)s Containing Keto‐Bridged Phospholyl Rings
Authors: Carmichael Duncan , le Goff Xavier‐Frédéric , Muller Eric
Published: December 2013

A chiral racemic tris(phosphaferrocene) complex showing two bridging keto functionalities has been prepared diastereoselectively through the elaboration of a single 2,5‐diester‐substituted phosphaferrocene. The reaction profile involves the intervention of a single trinuclear complex, which contains two phosphametallocene units and an η1‐coordinated phospholyl ligand 9, whose organisation determines the stereochemistry of the final product. This complex evolves smoothly to give a chiral triphosphametallocene (±)‐(R*,R*)‐[2,5‐(2′‐CO2Me‐3′,4′‐Me2PC4‐FeCp*)‐(η5‐Me2PC4)FeCp*] 10.
1,3‐Dipolar Cycloaddition Reactions of Neutral and Cationic Hydridotris(pyrazolyl)borate–Ruthenium(II) Azido Complexes
Authors: García‐Fernández Almudena , Díez Josefina , Gamasa M. Pilar , Lastra Elena
Published: December 2013

Neutral half‐sandwich azidoruthenium(II) complexes [Ru(N3){κ3(N,N,N)‐Tp}(PPh3)(PTA)] (1a) [Tp = hydridotris(pyrazolyl)borate, PTA = 1,3,5‐triaza‐7‐phosphaadamantane] and cationic [Ru(N3){κ3(N,N,N)‐Tp}(PPh3)(1‐R‐PTA)][X] [R = Me (1b), CH2CH=CH2 (1c)] have been synthesized. Complexes 1a–c react with tetracyanoethylene through a 1,3‐dipolar cycloaddition to give the corresponding tetrazolato derivatives [Ru(N4C{C(CN)=C(CN)2}){κ3(N,N,N)‐Tp}(PPh3)(PTA)] (2a) and [Ru(N4C{C(CN)=C(CN)2}){κ3(N,N,N)‐Tp}(PPh3)(1‐R‐PTA)][X] [R = Me (2b), CH2CH=CH2 (2c)]. Neutral azido complex 1a also reacts with activated alkynes dimethyl acetylenedicarboxylate (DMAD) and diethyl acetylenedicarboxylate (DEAD) to give the corresponding triazolato derivatives [Ru{N3C2(CO2R)2}{κ3(N,N,N)‐Tp}(PPh3)(PTA)] [R = Me (3), Et (4)].
Structural Analysis of the Core Oligosaccharide and the O‐Specific Polysaccharide from the Plesiomonas shigelloides O33:H3 (Strain CNCTC 34/89) Lipopolysaccharide
Authors: Nestor Gustav , Lukasiewicz Jolanta , Sandström Corine
Published: December 2013

Lipopolysaccharides (LPS, endotoxin) with different core oligosaccharide glycoforms from the same species are common, but diversity among glycoforms reported to date has been related to terminal residues only. In this work, contrary to the variety of known LPS structures, we observed a 30 % replacement of glucosamine to glucose in the middle of the outer core region of the Plesiomonas shigelloides serotype O33:H3 (CNCTC 34/89) lipopolysaccharide. Such atypical modification within the same serotype raises questions about the biosynthesis of core structures. The core oligosaccharide was an undecasaccharide with a high level of O‐acetylation on the residue linked to the O‐specific polysaccharide. The core oligosaccharide, the O‐specific polysaccharide, and the linkage between them were determined by 1H and 13C NMR spectroscopy, mass spectrometry and chemical analysis. The presence of the O‐specific polysaccharide on the bacterial cell surface was confirmed by 1H high‐resolution magic angle spinning NMR spectroscopy.
Limits of the Inversion Phenomenon in Triazolyl‐Substituted β‐Cyclodextrin Dimers
Authors: Potier Jonathan , Menuel Stéphane , Azaroual Nathalie , Monflier Eric , Hapiot Frédéric
Published: December 2013

Six different β‐cyclodextrin (β‐CD) dimers have been synthesized by copper‐catalyzed azide alkyne cycloaddition. The nature of the spacer connecting the two β‐CDs has been varied in length and hydrophilicity. For each dimer, a detailed NMR study was carried out in D2O. It was found that, whereas β‐CD dimers having short spacer exhibited only one conformation, β‐CD dimers having long and/or hydrophobic spacers showed two different conformations. Indeed, the latter underwent an inversion process leading to self‐inclusion of the spacer in one of the two CD cavities. The behavior of the six β‐CD dimers in water has thus been rationalized and this allowed the proportion of “free” cavities actually available for molecular recognition to be determined.
A novel nano fischer‐tropsch catalyst for the production of hydrocarbons
Authors: Luo Guanqun , Fouetio Kengne Blaise‐Alexis , McIlroy David N. , McDonald Armando G.
Published: December 2013

A novel silica nanospring (NS) supported cobalt catalyst for Fischer‐Tropsch synthesis (FTS) was synthesized and investigated, and the results were compared with those of a conventional cobalt catalyst. The NS catalyst was prepared using deposition of Co followed by thermal assisted reduction and characterized by scanning electron microscopy‐energy dispersive spectroscopy, transmission electron microscopy, N2 physisorption, X‐ray powder diffraction, X‐ray photoelectron spectroscopy, and H2‐temperature programmed reduction. FTS performance was evaluated in a quartz fixed‐bed microreactor (230°C, H2:CO ratio 2:1), and the products were trapped and analyzed with gas chromatography‐thermal conductivity detector (GC‐TCD, gases) and gas chromatography‐mass spectrometry (GC‐MS, semivolatiles) to determine the percentage of CO conversion and selectivity. Semivolatile products from both catalysts were C6‐C18 hydrocarbons. Even though the NS FTS catalyst was not fully reduced during the activation period it still showed higher FTS activity than the conventional catalyst, which is attributed to the higher accessibility of the gases to the Co on the NS surface. © 2013 American Institute of Chemical Engineers Environ Prog, 33: 693–698, 2014
Effects-driven chemical fractionation of heavy fuel oil to isolate compounds toxic to trout embryos
Authors: Bornstein Jason M. , Adams Julie , Hollebone Bruce , King Thomas , Hodson Peter V. , Brown R. Stephen
Published: December 2013

Heavy fuel oil (HFO) spills account for approximately 60% of ship–source oil spills and are up to 50 times more toxic than medium and light crude oils. Heavy fuel oils contain elevated concentrations of polycyclic aromatic hydrocarbons (PAHs) and alkyl-PAHs, known to be toxic to fish; however, little direct characterization of HFO toxicity has been reported. An effects-driven chemical fractionation was conducted on HFO 7102 to separate compounds with similar chemical and physical properties, including toxicity, to isolate the groups of compounds most toxic to trout embryos. After each separation, toxicity tests directed the next phase of fractionation, and gas chromatography–mass spectrometry analysis correlated composition with toxicity, with a focus on PAHs. Low-temperature vacuum distillation permitted the separation of HFO into 3 fractions based on boiling point ranges. The most toxic of these fractions underwent wax precipitation to remove long-chain n-alkanes. The remaining PAH-rich extract was further separated using open column chromatography, which provided distinct fractions that were grouped according to increasing aromatic ring count. The most toxic of these fractions was richest in PAHs and alkyl-PAHs. The results of the present study were consistent with previous crude oil studies that identified PAH-rich fractions as the most toxic. Environ Toxicol Chem 2014;33:814–824. © 2013 SETAC
A quantitative structure–property relationship approach to determine the essential molecular functionalities of potent odorants
Authors: Pal Pallabi , Mitra Indrani , Roy Kunal
Published: December 2013

For the last 100 years, considerable effort has been oriented towards the investigation of odorous molecules from natural sources and the development of new synthetic odorants. In this search, cheminformatic tools for quantitative structure–property relationships (QSPRs) have been shown to be beneficial for the primary screening of odorant molecules. The present work attempts to identify the distinct chemical features that impart a strong smell to the molecules. Here, genetic/partial least squares (G/PLS) regression has been employed using an easily interpretable descriptor pool for generating a QSPR model to predict odour detection thresholds, using 204 diverse airborne chemicals. The model was rigorously validated using a variety of statistical parameters and different validation metrics which yielded good results. The statistical model developed provides valuable information about the contribution of structural fragments that are essential for lowering the odour threshold of the molecules, which may guide the development of new potent odorants. The interpretation of the descriptors contained in the model provides knowledge about the requirement of nucleophilicity of a molecule in relation to its binding with odorant receptors. Based on the predictive power and interpretability of the model, they might be further utilized for guiding the design and screening of new stronger odorant molecules. Copyright © 2013 John Wiley & Sons, Ltd.
Forecasting Forward Defaults with the Discrete‐Time Hazard Model
Authors: Hwang Ruey‐Ching , Chu Chih‐Kang
Published: December 2013

For predicting forward default probabilities of firms, the discrete‐time forward hazard model (DFHM) is proposed. We derive maximum likelihood estimates for the parameters in DFHM. To improve its predictive power in practice, we also consider an extension of DFHM by replacing its constant coefficients of firm‐specific predictors with smooth functions of macroeconomic variables. The resulting model is called the discrete‐time varying‐coefficient forward hazard model (DVFHM). Through local maximum likelihood analysis, DVFHM is shown to be a reliable and flexible model for forward default prediction. We use real panel datasets to illustrate these two models. Using an expanding rolling window approach, our empirical results confirm that DVFHM has better and more robust out‐of‐sample performance on forward default prediction than DFHM, in the sense of yielding more accurate predicted numbers of defaults and predicted survival times. Thus DVFHM is a useful alternative for studying forward default losses in portfolios. Copyright © 2013 John Wiley & Sons, Ltd.
Synthesis of Truncated‐Octahedral Pt–Pd Nanocrystals Supported on Carbon Black as a Highly Efficient Catalyst for Methanol Oxidation
Authors: Chu Y.‐Y. , Wang Z.‐B. , Dai Z. , Gu D.‐M. , Yin G.‐P.
Published: December 2013

A novel PtPd/C nanocrystals catalyst with truncated‐octahedral structure has been successfully prepared by ethylene glycol reduction to induce anisotropic growth in an isotropic medium by adding a small amount of Fe3+ species. Its structure, composition, and morphology are characterized by X‐ray diffraction, transmission electron microscopy, and scanning transmission electron microscopy‐energy dispersive spectroscopy elemental maps, respectively. The electrochemical measurements demonstrate that the highly dispersed and uniform PtPd/C nanocrystals have excellent poisoning tolerance, significantly higher electrocatalytic activity and durability for the methanol oxidation, as compared to solid solution PtPd/C and Pt/C catalysts. This may be ascribed to the stepped atoms and dangling bonds, which served as active sites for breaking chemical bonds during oxidation–reduction reaction; the high density of preferred crystal planes of (111) facets greatly enhanced the oxidation of poisonous residues during reaction.
Oncologic results of transoral laser microsurgery for squamous cell carcinoma of the posterior pharyngeal wall
Authors: Canis Martin , Wolff Hendrik A. , Ihler Friedrich , Matthias Christoph , Steiner Wolfgang
Published: December 2013

Background

The purpose of this study was to evaluate oncologic outcomes of transoral laser microsurgery (TLM) in patients with cancer of the oropharyngeal and/or hypopharyngeal posterior wall.

Methods

Between August 1986 and December 2006, 25 patients (oropharyngeal n = 12; hypopharyngeal n = 13) were treated by primary CO2 laser microsurgery. Treatment was exclusively TLM with or without selective neck dissection in 12 cases (48%); TLM with adjuvant (chemo)radiotherapy was performed in 13 cases (52%).

Results

Data were analyzed by using the Kaplan–Meier method. The median follow‐up was 41.6 months. The 5‐year overall, recurrence‐free, and disease‐specific survival rates for stages I/II were 36,5%, 60,0%, and 87,5% and for stages III/IVa 41,2%, 36,4%, and 56,3%, respectively.

Conclusion

With respect to local control and survival, results are comparable to conventional surgery. © 2014 Wiley Periodicals, Inc. Head Neck 37: 156‐161, 2015
Activity‐dependent Wnt 7 dendritic targeting in hippocampal neurons: Plasticity‐ and tagging‐related retrograde signaling mechanism?
Authors: Tabatadze Nino , McGonigal Rhona , Neve Rachel L. , Routtenberg Aryeh
Published: December 2013

Wnt proteins have emerged as transmembrane signaling molecules that regulate learning and memory as well as synaptic plasticity at central synapses (Inestrosa and Arenas (2010) Nat Rev Neurosci 11:77‐86; Maguschak and Ressler (2011) J Neurosci 31:13057‐13067; Tabatadze et al. (2012) Hippocampus 22: 1228‐1241; Fortress et al. (2013) J Neurosci 33:12619‐12626). For example, there is both a training‐selective and Wnt isoform‐specific increase in Wnt 7 levels in hippocampus seven days after spatial learning in rats (Tabatadze et al. (2012) Hippocampus 22: 1228‐1241). Despite growing interest in Wnt signaling pathways in the adult brain, intracellular distribution and release of Wnt molecules from synaptic compartments as well as their influence on synaptic strength and connectivity remain less well understood. As a first step in such an analysis, we show here that Wnt 7 levels in primary hippocampal cells are elevated by potassium or glutamate activation in a time‐dependent manner. Subsequent Wnt 7 elevation in dendrites suggests selective somato‐dendritic trafficking followed by transport from dendrites to their spines. Wnt 7 elevation is also TTX‐reversible, establishing that its elevation is indeed an activity‐dependent process. A second stimulation given 6 h after the first significantly reduces Wnt 7 levels in dendrites 3 h later as compared to non‐stimulated controls suggesting activity‐dependent Wnt 7 release from dendrites and spines. In a related experiment designed to mimic the release of Wnt 7, exogenous recombinant Wnt 7 increased the number of active zones in presynaptic terminals as indexed by bassoon. This suggests the formation of new presynaptic release sites and/or presynaptic terminals. Wnt signaling inhibitor sFRP‐1 completely blocked this Wnt 7‐induced elevation of bassoon cluster number and cluster area. We suggest that Wnt 7 is a plasticity‐related protein involved in the regulation of presynaptic plasticity via a retrograde signaling mechanism as previously proposed (Routtenberg (1999) Trends in Neuroscience 22:255‐256). These findings provide support for this proposal, which offers a new perspective on the synaptic tagging mechanism (Redondo and Morris (2011) Nat Rev Neurosci 12:17‐30). © 2013 Wiley Periodicals, Inc.
Pediatric hospital discharge interventions to reduce subsequent utilization: A systematic review
Authors: Auger Katherine A. , Kenyon Chén C. , Feudtner Chris , Davis Matthew M.
Published: December 2013

BACKGROUND

Reducing avoidable readmission and posthospitalization emergency department (ED) utilization has become a focus of quality‐of‐care measures and initiatives. For pediatric patients, no systematic efforts have assessed the evidence for interventions to reduce these events.

PURPOSE

We sought to synthesize existing evidence on pediatric discharge practices and interventions to reduce hospital readmission and posthospitalization ED utilization.

DATA SOURCES

PubMed and the Cumulative Index to Nursing and Allied Health Literature.

STUDY SELECTION

Studies available in English involving pediatric inpatient discharge interventions with at least 1 outcome of interest were included.

DATA EXTRACTION

We utilized a modified Cochrane Good Practice data extraction tool and assessed study quality with the Downs and Black tool.

DATA SYNTHESIS

Our search identified a total of 1296 studies, 14 of which met full inclusion criteria. All included studies examined multifaceted discharge interventions initiated in the inpatient setting. Overall, 2 studies demonstrated statistically significant reductions in both readmissions and subsequent ED visits, 4 studies demonstrated statistically significant reductions in either readmissions or ED visits, and 2 studies found statistically significant increases in subsequent utilization. Several studies were not sufficiently powered to detect changes in either subsequent utilization outcome measure.

CONCLUSIONS

Interventions that demonstrated reductions in subsequent utilization targeted children with specific chronic conditions, providing enhanced inpatient feedback and education reinforced with postdischarge support. Interventions seeking to reduce subsequent utilization should identify an individual or team to assume responsibility for the inpatient‐to‐outpatient transition and offer ongoing support to the family via telephone or home visitation following discharge. Journal of Hospital Medicine 2014;9:251–260. © 2013 Society of Hospital Medicine
Accessing Raman spectral variability in human stratum corneum for quantitative in vitro depth profiling
Authors: Franzen Lutz , Windbergs Maike
Published: December 2013

The opportunity of label‐free and non‐destructive detection of substances inside human skin by confocal Raman microscopy represents a novel approach for investigating drug penetration and permeation. Several studies already introduced confocal Raman microscopy for depth profiling in skin; however, the reported results show high deviations. Thus, analysis of the spectral variability of human skin itself is a necessary prerequisite for systematic quantitative investigations of drug penetration and permeation by confocal Raman microscopy.

In our work, we acquired Raman depth profiles from excised human skin samples after abdominal plastic surgery and investigated the absolute intensity fluctuation of four major skin derived Raman peaks. The results prove the expected high variability in spectral intensity, but we could not detect dissimilarities between different skin donors. A detailed analysis of the major endogenous skin components revealed differences in spatial distribution which consequently affects their individual applicability as reference peaks for relative depth profiling. Furthermore, we discovered an increase in signal variability in deeper stratum corneum layers, which has to be considered in future substance depth profiling investigations. In addition, we discovered an exponential decay of the Raman signal for all major skin components accounting for signal attenuation inside biological tissue. Based on this mathematical description, quantitative follow‐up of substances in human skin can be realized. All in all, the results of this study elucidate the necessity of substantial understanding of endogenous spectral characteristics inside human skin as essential prerequisite for rational depth profiling of substances in human skin. Copyright © 2013 John Wiley & Sons, Ltd.
“I'm a Mac” versus “I'm a PC”: Personality Differences between Mac and PC Users in a College Sample
Authors: Nevid Jeffrey S. , Pastva Amy
Published: December 2013

One hundred eight college students who had purchased either a Mac or PC laptop computer completed measures of the Big Five personality traits, ratings of brand characteristics of Macs and PCs, measures of implicit attitudes toward these products, and determinants of brand choices. Big Five personality traits did not differentiate between Mac and PC owners. Students overall rated Macs higher on various product attributes (attractive style, cool, youthful, and exciting) and PCs higher on reasonable price and good for gaming. Brand owners rated their own brands higher on characteristics of reliability, good for homework, ease of use, good for Internet surfing, and good features. PC owners placed greater importance on cost as a determinant of brand choice, whereas Mac owners placed greater emphasis on style. Personality traits may have more nuanced effects on brand choices, as shown by relationships between Neuroticism and greater importance placed on cost and lesser importance placed on ease of use. Openness to Experience was associated with greater importance placed on reliability and lesser importance placed on style. Supporting the predictive validity of the Implicit Association Test (IAT) in predicting consumer preferences, Mac owners showed more favorable implicit attitudes and stronger implicit self‐identification with Macs than did PC owners. Implicit attitudes also predicted self‐reported ratings of various product characteristics.
Addressing the Location of Undesirable Facilities through the Dominance‐based Rough Set Approach
Authors: Abastante Francesca , Bottero Marta , Greco Salvatore , Lami Isabella
Published: December 2013

The location problems of the so‐called undesirable facilities such as waste incinerators or landfills presents two main characteristics: (i) social opposition and (ii) a huge number of social, economic and environmental data that have to be taken into account. In this sense, the decision problem can be seen as an intrinsically complex problem because it involves different interconnected elements and must achieve objectives that are often in conflict.

The work proposes the use of the theory of the dominance‐based rough set approach (DRSA). The DRSA is a development of the rough sets philosophy which concerns the possibility of extending this theory to multiple criteria decision analysis by providing the model with preference‐ordered aspects of the problem.

This article presents an argument for the use of DRSA in decisions‐aiding processes concerning urban and territorial projects. Mention has to be made to the fact that there are very few applications of DRSA to real case studies, and in particular, there is no application concerning the localization of undesirable facilities. Given the very delicate nature of the problem, where the contrasts are not only theoretical but also concrete, it is essential to ‘test’ the various methods of decision support before using them in real contexts. In this article, we argue that a simulation phase should reclaim responsibility for reliability and validity by implementing verification and self‐correcting strategies during the development of the application itself.

In particular, the paper presents an application to a real‐world problem, concerning the choice of the location for a waste incinerator in the Province of Turin (Italy). In the application, different sites are analysed and compared through the use of the DRSA on the basis of different attributes, such as presence of population, hydrogeological risk, landscape value, interferences on transport infrastructures. Copyright © 2013 John Wiley & Sons, Ltd.
An accurate numerical method for solving the linear fractional Klein–Gordon equation
Authors: Khader M.M. , Kumar Sunil
Published: December 2013

In this article, an implementation of an efficient numerical method for solving the linear fractional Klein–Gordon equation (LFKGE) is introduced. The fractional derivative is described in the Caputo sense. The method is based upon a combination between the properties of the Chebyshev approximations and finite difference method (FDM). The proposed method reduces LFKGE to a system of ODEs, which is solved using FDM. Special attention is given to study the convergence analysis and deduce an error upper bound of the proposed method. Numerical example is given to show the validity and the accuracy of the proposed algorithm. Copyright © 2013 John Wiley & Sons, Ltd.
Uniform decay and blow‐up of solutions for coupled nonlinear Klein–Gordon equations with nonlinear damping terms
Authors: Pişkin Erhan
Published: December 2013

In this work, we consider coupled nonlinear Klein–Gordon equations with nonlinear damping terms, in a bounded domain. The decay estimates of the solution are established by using Nakao's inequality. We also prove the blow up of the solution in finite time with negative initial energy. Copyright © 2013 John Wiley & Sons, Ltd.
Unsaturated aldehydes induce CCK secretion via TRPA1 in STC‐1 cells
Authors: Nakajima Shingo , Hira Tohru , Yahagi Asuka , Nishiyama Chigusa , Yamashita Takatoshi , Imagi Jun , Hara Hiroshi
Published: December 2013

Scope

Cholecystokinin (CCK) producing cells sense luminal contents to regulate the exocrine pancreas, gastric motility, and appetite. Although long‐chain fatty acids (FAs, ≥ C12) are well known to stimulate CCK secretion, the CCK‐releasing activities of other aliphatic compounds, such as aldehydes (Alds) or alcohols (Alcs), have not been studied.

Methods and results

We tested the CCK‐releasing activities of various aliphatic compounds with various carbon chain lengths (C3‐C13) and degrees of unsaturation in the enteroendocrine cell line STC‐1. CCK released from the cell was measured using an ELISA, and intracellular calcium concentration was measured using Fura‐2. Mono‐ and di‐unsaturated Alds at 100 μM, but not saturated Alds, induced CCK secretion in STC‐1 cells. Alcs and FAs failed to induce CCK secretion, regardless of carbon chain length or degree of unsaturation. Unsaturated Alds increased intracellular calcium concentration, but saturated Alds, Alcs, and FAs did not. Intracellular calcium mobilization and CCK secretion induced by unsaturated Alds was abolished in the absence of extracellular calcium. In addition, the inhibition of the transient receptor potential ankyrin 1 (TRPA1) channel suppressed unsaturated Ald‐induced CCK secretion and intracellular calcium mobilization.

Conclusion

Unsaturated Alds are potent aliphatic stimulants for CCK secretion through the activation of TRPA1.
Non‐uniformly under‐sampled multi‐dimensional spectroscopic imaging in vivo: maximum entropy versus compressed sensing reconstruction
Authors: Burns Brian , Wilson Neil E. , Furuyama Jon K. , Thomas M. Albert
Published: December 2013

The four‐dimensional (4D) echo‐planar correlated spectroscopic imaging (EP‐COSI) sequence allows for the simultaneous acquisition of two spatial (ky, kx) and two spectral (t2, t1) dimensions in vivo in a single recording. However, its scan time is directly proportional to the number of increments in the ky and t1 dimensions, and a single scan can take 20–40 min using typical parameters, which is too long to be used for a routine clinical protocol. The present work describes efforts to accelerate EP‐COSI data acquisition by application of non‐uniform under‐sampling (NUS) to the ky–t1 plane of simulated and in vivo EP‐COSI datasets then reconstructing missing samples using maximum entropy (MaxEnt) and compressed sensing (CS). Both reconstruction problems were solved using the Cambridge algorithm, which offers many workflow improvements over other l1‐norm solvers. Reconstructions of retrospectively under‐sampled simulated data demonstrate that the MaxEnt and CS reconstructions successfully restore data fidelity at signal‐to‐noise ratios (SNRs) from 4 to 20 and 5× to 1.25× NUS. Retrospectively and prospectively 4× under‐sampled 4D EP‐COSI in vivo datasets show that both reconstruction methods successfully remove NUS artifacts; however, MaxEnt provides reconstructions equal to or better than CS. Our results show that NUS combined with iterative reconstruction can reduce 4D EP‐COSI scan times by 75% to a clinically viable 5 min in vivo, with MaxEnt being the preferred method. Copyright © 2013 John Wiley & Sons, Ltd.
Effects of normal aging and SCN1A risk‐gene expression on brain metabolites: evidence for an association between SCN1A and myo‐inositol
Authors: Tunc‐Skarka Nuran , Meier Sandra , Demirakca Traute , Sack Markus , Weber‐Fahr Wolfgang , Brusniak Wencke , Wolf Isabella , Matthäus Franziska , Schulze Thomas G. , Diener Carsten , Ende Gabriele
Published: December 2013

Previously reported MRS findings in the aging brain include lower N‐acetylaspartate (NAA) and higher myo‐inositol (mI), total creatine (Cr) and choline‐containing compound (Cho) concentrations. Alterations in the sodium channel voltage gated type I, alpha subunit SCN1A variant rs10930201 have been reported to be associated with several neurological disorders with cognitive deficits. MRS studies in SCN1A‐related diseases have reported striking differences in the mI concentrations between patients and controls. In a study on ‘healthy aging’, we investigated metabolite spectra in a sample of 83 healthy volunteers and determined their age dependence. We also investigated a potential link between SCN1A and mI. We observed a significantly negative association of NAA (p = 0.004) and significantly positive associations of mI (p ≤ 0.001), Cr (p ≤ 0.001) and Cho (p = 0.034) with age in frontal white matter. The linear association of Cho ends at the age of about 50 years and is followed by an inverted ‘U’‐shaped curve. Further, mI was higher in C allele carriers of the SCN1A variant rs10930201. Our results corroborated the age‐related changes in metabolite concentrations, and found evidence for a link between SCN1A and frontal white matter mI in healthy subjects. Copyright © 2013 John Wiley & Sons, Ltd.
A posteriori error analysis for a boundary element method with nonconforming domain decomposition
Authors: Domínguez Catalina , Heuer Norbert
Published: December 2013

We present and analyze an a posteriori error estimator based on mesh refinement for the solution of the hypersingular boundary integral equation governing the Laplacian in three dimensions. The discretization under consideration is a nonconforming domain decomposition method based on the Nitsche technique. Assuming a saturation property, we establish quasireliability and efficiency of the error estimator in comparison with the error in a natural (nonconforming) norm. Numerical experiments with uniform and adaptively refined meshes confirm our theoretical results. © 2013 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 30: 947–963, 2014
Numerical solution of transient heat conduction equation with variable thermophysical properties by the Tau method
Authors: Talati Faramarz , Tavakoli Erfan , Shahmorad Sedaghat
Published: December 2013

In this article, we proposed the operational approach to the Tau method for solving linear and nonlinear one‐dimensional transient heat conduction equations with variable thermophysical properties which can involve heat generation term.

To solve heat conduction equation, first we recall the Tau method to obtain a matrix form of the governing differential equation. Then boundary and initial conditions are transformed into a matrix form. Finally the resulting systems of linear or nonlinear algebraic equations are given. Afterwards, efficient error estimation is also introduced for this method. Some numerical examples are given to illustrate the efficiency and high accuracy of the proposed method and also results are compared with solutions obtained by other methods. © 2013 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 30: 964–977, 2014