bluuebunny/crossref_metadata_2025 huggingface dataset:
In-situ monitoring of vanadium dioxide formation using high-temperature XRD
Authors: Rodriguez Mark A. , Bell Nelson S. , Griego James J. M. , Edney Cynthia V. , Clem Paul G.
Published: May 2014

The monoclinic-to-tetragonal phase transition (~70 °C) in vanadium dioxide (VO2) strongly impacts the infrared properties, which enables its use in applications such as smart window devices. Synthesis of VO2 can be challenging due to the variability of vanadium oxide phases that may be formed. We have employed high-temperature X-ray diffraction (HTXRD) to monitor the reaction process of vanadium oxide precursor powders to form the desired tetragonal VO2 phase. Single-phase tetragonal VO2 was formed within 30 min at 420 °C in flowing N2 gas (~50 ppm O2). The monoclinic-to-tetragonal phase transformation was observed via HTXRD at ~70 °C with the typical ~10 °C hysteresis (i.e. approached from above or below the transition).
X-ray powder reference patterns of the Fe(Sb2+xTe1−x) skutterudites for thermoelectric applications
Authors: Wong-Ng W. , Kaduk J.A. , Tan G. , Yan Y. , Tang X.
Published: May 2014

The crystal structure and powder X-ray diffraction (XRD) patterns for three skutterudite samples, Fe(Sb2+xTe1−x),x = 0.05, 0.10, 0.20, have been determined. These compounds crystallize in the cubic space group$Im\bar 3$. Te was found to randomly substitute in the Sb site. Because of the fact the covalent radius of Sb is greater than that of Te, a trend of increasing lattice parameter has been observed as thexvalue in Fe(Sb2+xTe1−x) increases [cell parameters range from 9.10432(4) to 9.11120(3) Å forx = 0.0 to 0.2, respectively]. The Fe–Sb/Te bond distance also increases progressively [from 2.5358(4) to 2.5388(4) Å] as the Te content decreases. While average Sb/Te–Sb/Te distances in the four-membered rings are similar in these three compounds, the average Sb/Te–Sb/Te edge distances in the octahedral framework increase progressively from 3.5845(12) to 3.5900(13) Å. Reference XRD patterns of these three phases have been prepared to be included in the Powder Diffraction File (PDF).
Synthesis and crystal structures of two novel triazolopyridine compounds solved by local L.S. minimizations from powder diffraction data
Authors: Vallcorba Oriol , Adam Rosa , Rius Jordi , Ballesteros Rafael , Amigó José M. , Abarca Belén
Published: May 2014

The heteroaryl-substituted triazolopyridines 3-phenyl-7-(pyrazin-2-yl)-[1,2,3]triazolo[1,5-a]pyridine (2) and 3-[6-(pyridazin-3-yl)-pyridin-2-yl]-[1,2,3]triazolo[1,5-a]pyridine (4) have been synthesized and characterized (by HRMS, IR,1H and13C NMR, XRPD, melting point). The crystal structures have been solved from laboratory powder X-ray diffraction data with the direct-space strategy TALP for molecular compounds based on fast local least-squares minimizations. The crystal structure confirmed the formation of the tridentate compound4from a ring chain isomerization process. The almost planar arrangement of atoms in both the structures favors the presence of intermolecularπ–πinteractions, although weak C–H···N electrostatic interactions seem to be also important for the stabilization of the structure. Powder diffraction data have also proved to be sensible enough to determine the relative rotations of the six-membered rings despite the weak difference in scattering power between C and N atoms.
ENDOGENOUS GROWTH WITH PUBLIC CAPITAL AND PROGRESSIVE TAXATION
Authors: Angyridis Constantine
Published: May 2014

This paper considers an endogenous growth model with public capital and heterogeneous agents. Heterogeneity is due to differences in discount factors and inherent abilities. This allows us to closely approximate the 2007 U.S. income and wealth distributions. Government expenditures, including public investment, are financed through a progressive income tax along with a flat tax on consumption. Three revenue-neutral fiscal policy reforms are considered: (i) an increase in the degree of progressivity of the tax schedule that reduces the after-tax income distribution Gini coefficient to its lowest value over the period 1979–2009, (ii) a reduction in the progressivity ratio that causes the Gini coefficient of the wealth distribution to come close to 1, and (iii) an increase in the fraction of output allocated to public investment that has the same positive impact on the growth rate as reform (ii). It is shown that increasing investment in public capital is the only type of policy that simultaneously enhances growth and reduces both types of inequality (income and wealth). We also find that the public-investment-to-output ratio that maximizes social welfare crucially depends on the elasticity of the labor supply. With a more elastic labor supply the optimal ratio is 4.40%, whereas with a less elastic labor supply it is 5.53%.
Food insecurity among veterans of the US wars in Iraq and Afghanistan
Authors: Widome Rachel , Jensen Agnes , Bangerter Ann , Fu Steven S
Published: May 2014

Objective

Food insecurity, or lack of access to sufficient food for a healthful lifestyle, has been associated with many aspects of poor health. While the economic struggles among veterans of the wars in Iraq and Afghanistan have been documented, it is unknown how commonly this population struggles to afford food. Our purpose was to document the prevalence and correlates of food insecurity among US veterans of the wars in Iraq and Afghanistan.

Design

A cross-sectional survey.

Subjects

US military veterans who had served in the wars in Iraq and Afghanistan since October 2001.

Setting

Subjects responded to a survey mailed to them in summer 2012. Food security was measured by the US Household Food Security Module: Six Item Short Form. Demographic and behavioural health items were also included. Survey data were matched to medical record data from the Department of Veterans Affairs.

Results

Over one in four veterans reported past-year food insecurity with 12 % reporting very low food security. Food-insecure veterans tended to be younger, not married/partnered, living in households with more children, earning lower incomes, had a lower final military pay grade, were more likely to use tobacco, reported more frequent binge drinking and slept less, compared with those who were food secure (P<0·05 for all associations listed).

Conclusions

Previously undocumented, the problem of hunger among our newest veterans deserves attention.
Genomik und personalisierte Medizin
Authors: Mooser Vincent
Published: May 2014

Als zwar restriktive, aber für diesen Zweck nützliche Definition, wird die personalisierte Medizin zum Teil auf der Basis des genetischen Profils einer Einzelperson verschriebene medizinische Intervention verstanden. Das Potenzial der personalisierten Medizin ist beträchtlich. Trotzdem muss man zugeben, dass nur eine limitierte Anzahl der Interventionen dieser Definition entsprechen. Sie betreffen vor allem Gebiete der Onkologie und der Infektiologie. Mit der Einführung der genomischen Hochgeschwindigkeitssequenzierung lässt sich ein explosionsartiger Anstieg der Anzahl der Interventionen erwarten, die dieser Definition entsprechen. Diese Arbeit beschreibt die Stufen und die notwendigen Investitionen, damit das volle Potenzial der personalisierten Medizin ausgeschöpft werden kann. Weiterhin behandelt sie weitere Anwendungsmöglichkeiten in der pharmazeutischen Wissenschaft und Projekte in der Genfersee-Region und schliesst mit einigen Fragen und Antworten zu diesen Themen, die für den Kliniker interessant sein könnten.
Patient Privacy in the Genomic Era
Authors: Raisaro Jean Louis , Ayday Erman , Hubaux Jean-Pierre
Published: May 2014

Vielen Wissenschaftlern und Medizinern zufolge wird die Genomik auch in Zukunft eine grosse Rolle in der Medizin spielen. Eindrückliche Fortschritte im Bereich der Genom-Sequenzierung haben den Weg für bahnbrechende Anwendungen in der modernen Medizin geebnet. Besonders das wachsende Verständnis über das menschliche Genom und dessen Zusammenspiel mit Krankheiten und Therapieansprechen versprechen Verbesserungen für die Prävention und die personalisierte Medizin. Damit treten jedoch auch ethische Bedenken und Fragen bezüglich Privatsphäre bzw. Datenschutz auf den Plan. Denn jedes Genom ist ein Identifikator seines Besitzers und enthält daher sehr persönliche und Privatsphäre-sensitive Daten. Dieser Artikel beleuchtet wichtige Themen und Methoden bezüglich Privatsphäre und Datenschutz im Zusammenhang mit Genomdaten.
Médecine génomique et oncologie
Authors: Michielin Olivier , Coukos George
Published: May 2014

Die Fortschritte der Genomik, insbesondere die Hochgeschwindigkeitssequenzierung der neuen Generation, revolutionieren die Onkologie. Der Einfluss dieser Technik manifestiert sich einerseits durch die Identifizierung germinaler Mutationen, die verschiedene Tumorarten verursachen können und eine individuelle Betreuung der Patienten oder der gesunden Träger erlauben, und andererseits durch die Kennzeichnung aller von der Tumorzelle erworbenen, somatischen Mutationen, die die Tür zur personalisierten Behandlung mit Ziel der Progression der implizierten Onkogene öffnet. In beiden Fällen erlauben Sequenzierungstechniken der neuen Generation, ein globales Vorgehen mit Analyse der gesamten Mutation des Genoms und Korrelation der klinischen Daten. Der Nutzen für die Qualität der Behandlung unserer Patienten ist äusserst beeindruckend.
Transcriptional control of ROS homeostasis by KUODA1 regulates cell expansion during leaf development
Authors: Lu Dandan , Wang Ting , Persson Staffan , Mueller-Roeber Bernd , Schippers Jos H.M.
Published: May 2014

The final size of an organism, or of single organs within an organism, depends on an intricate coordination of cell proliferation and cell expansion. Although organism size is of fundamental importance, the molecular and genetic mechanisms that control it remain far from understood. Here we identify a transcription factor, KUODA1 (KUA1), which specifically controls cell expansion during leaf development inArabidopsis thaliana. We show thatKUA1expression is circadian regulated and depends on an intact clock. Furthermore, KUA1 directly represses the expression of a set of genes encoding for peroxidases that control reactive oxygen species (ROS) homeostasis in the apoplast. Disruption ofKUA1results in increased peroxidase activity and smaller leaf cells. Chemical or genetic interference with the ROS balance or peroxidase activity affects cell size in a manner consistent with the identified KUA1 function. Thus, KUA1 modulates leaf cell expansion and final organ size by controlling ROS homeostasis.
A novel chromo- and fluorogenic dual sensor for Mg2+and Zn2+with cell imaging possibilities and DFT studies
Authors: Alam Rabiul , Mistri Tarun , Katarkar Atul , Chaudhuri Keya , Mandal Sushil Kumar , Khuda-Bukhsh Anisur Rahman , Das Kalyan K. , Ali Mahammad
Published: May 2014

A diformyl-p-cresol-8-aminoquinoline based probe exhibits dual colorimetric and fluorogenic properties on selective binding towards Mg2+and Zn2+. This probe could be made selective towards Mg2+over Zn2+in the presence of TPEN.
Studying the emission complexity of conjugated molecules by manipulating the molecular aggregate state
Authors: Wang Fu-yin , Wang Ying-hui , Sui Ning , Song Yun-fei , Ma Yu-guang , Zhang Han-zhuang
Published: May 2014

The appearance of organic quantum dots open a window to understand the evolution of fluorescence mechanism of conjugated molecules from the monodisperse state (solution state) to macroscopic aggregate (powder or film).
Fabrication of sub-20 nm nanopore arrays in membranes with embedded metal electrodes at wafer scales
Authors: Bai Jingwei , Wang Deqiang , Nam Sung-wook , Peng Hongbo , Bruce Robert , Gignac Lynn , Brink Markus , Kratschmer Ernst , Rossnagel Stephen , Waggoner Phil , Reuter Kathleen , Wang Chao , Astier Yann , Balagurusamy Venkat , Luan Binquan , Kwark Young , Joseph Eric , Guillorn Mike , Polonsky Stanislav , Royyuru Ajay , Papa Rao S. , Stolovitzky Gustavo
Published: May 2014

We present the fabrication of sub-20 nm nanopores and nanopore arrays in membranes with embedded multilayer electrodes using CMOS semiconductor processes.
Simultaneous determination of four aliphatic amines in aquatic products by ultrasound-assisted dispersive liquid–liquid microextraction coupled with high performance capillary electrophoresis
Authors: Xie Juan , Li Yongxin , Zhang Jing , Zeng Li , Lu Dan , Liu Yapan , Yang Yi , Sun Chengjun
Published: May 2014

A simple, rapid, inexpensive and efficient method based on ultrasound-assisted dispersive liquid–liquid microextraction (UDLLME) after pre-column derivatization coupled with high performance capillary electrophoresis (HPCE) has been developed for determination of methylamine (MA), ethylamine (EA), dimethylamine (DMA) and diethylamine (DEA) in aquatic products.
Rapid construction of an effective antifouling layer on a Au surface via electrodeposition
Authors: Li Bor-Ran , Shen Mo-Yuan , Yu Hsiao-hua , Li Yaw-Kuen
Published: May 2014

An electrodeposited zwitterion layer enables reduction of non-specific adsorption up to 95% on a gold surface from fetal bovine serum.
Novel high-efficiency crystalline-silicon-based compound heterojunction solar cells: HCT (heterojunction with compound thin-layer)
Authors: Liu Yiming , Sun Yun , Liu Wei , Yao Jianghong
Published: May 2014

A novel high-efficiency c-Si heterojunction solar cell with using compound hetero-materials is proposed and denominated HCT (heterojunction with a compound thin-layer).
Optical response of quantum-sized Ag and Au clusters – cage vs. compact structures and the remarkable insensitivity to compression
Authors: Weissker Hans-Christian , Whetten Robert L. , López-Lozano Xóchitl
Published: May 2014

Absorption spectra of hollow Ag and Au clusters are compared to compact clusters; compression has little influence on optical spectra.
Carbon dioxide interaction with isolated imidazole or attached on gold clusters and surface: competition between σ H-bond and π stacking interaction
Authors: Prakash Muthuramalingam , Mathivon Kévin , Benoit David M. , Chambaud Gilberte , Hochlaf Majdi
Published: May 2014

Interplay between σ H-bond and π stacking interaction is monitored by the substrate.
Surface defects and their impact on the electronic structure of Mo-doped CaO films: an STM and DFT study
Authors: Cui Yi , Shao Xiang , Prada Stefano , Giordano Livia , Pacchioni Gianfranco , Freund Hans-Joachim , Nilius Niklas
Published: May 2014

Scanning tunneling microscopy and DFT calculations are used to probe the local electronic structure of a Mo-doped CaO film.
Challenges in reduction of dinitrogen by proton and electron transfer
Authors: van der Ham Cornelis J. M. , Koper Marc T. M. , Hetterscheid Dennis G. H.
Published: May 2014

Catalytic reduction of dinitrogen with protons and electrons is a very challenging alternative to the energy expensive Haber–Bosch reaction.
The mechanism of catalytic methylation of 2-phenylpyridine using di-tert-butyl peroxide
Authors: Sharma Akhilesh K. , Roy Dipankar , Sunoj Raghavan B.
Published: May 2014

The mechanism of methylation of 2-phenylpyridine.
A highly selective colorimetric chemosensor for cobalt(ii) ions based on a tripodal amide ligand
Authors: Zhou Jing-Ru , Liu Da-Peng , He Yue , Kong Xiang-Jian , Zhang Zhi-Ming , Ren Yan-Ping , Long La-Sheng , Huang Rong-Bin , Zheng Lan-Sun
Published: May 2014

A highly selective colorimetric chemosensor for cobalt(ii) ions was synthesized and structurally characterized by single crystal X-ray diffraction. The ligand enabled the detection of cobalt(ii) ions at a concentration of 10−5 mol L−1 by the “naked-eye”.
Crown ether adducts of light alkali metal triphenylsilyls: synthesis, structure and hydrosilylation catalysis
Authors: Leich Valeri , Lamberts Kevin , Spaniol Thomas P. , Okuda Jun
Published: May 2014

Alkali metal triphenylsilyls [Li(12-crown-4)SiPh3]·(thf)0.5, [Na(15-crown-5)SiPh3]·(thf)0.5 and [K(18-crown-6)SiPh3(thf)] were synthesized using 1,1,1-trimethyl-2,2,2-triphenyldisilane and shown to catalyze the regioselective hydrosilylation of 1,1-diphenylethene.
Self-assembly of a family of suprametallomacrocycles: revisiting an o-carborane bisterpyridyl building block
Authors: Ludlow III James M. , Tominaga Masato , Chujo Yoshiki , Schultz Anthony , Lu Xiaocun , Xie Tingzheng , Guo Kai , Moorefield Charles N. , Wesdemiotis Chrys , Newkome George R.
Published: May 2014

Reaction of an o-carborane-based, bisterpyridyl building block with a labile metal gives mixtures of the enthalpically and entropically favored ring architectures.
Quantification of metallothioneins in the earthworm by lomefloxacin–europium(iii) fluorescent probe
Authors: Geng Meng-jiao , Liang Shu-xuan , Liu Wei , Jin Yu
Published: May 2014

A new fluorescent probe of lomefloxacin–europium(iii) was developed and applied to indicate soil pollution by quantification of metallothioneins in earthworm.
Electro-deposition and re-oxidation of carbon in carbonate-containing molten salts
Authors: Ijije Happiness V. , Lawrence Richard C. , Siambun Nancy J. , Jeong Sang Mun , Jewell Daniel A. , Hu Di , Chen George Z.
Published: May 2014

The electrochemical deposition and re-oxidation of solid carbon were studied in CO32− ion-containing molten salts (e.g. CaCl2–CaCO3–LiCl–KCl and Li2CO3–K2CO3) at temperatures between 500 and 800 °C under Ar, CO2 or N2–CO2 atmospheres. The electrode reactions were investigated by thermodynamic analysis, cyclic voltammetry and chronopotentiometry in a three-electrode cell under various conditions. The findings suggest that the electro-reduction of CO32− is dominated by carbon deposition on all three tested working electrodes (Ni, Pt and mild steel), but partial reduction to CO can also occur. Electro-re-oxidation of the deposited carbon in the same molten salts was investigated for potential applications in, for example, direct carbon fuel cells. A brief energy and cost analysis is given based on results from constant voltage electrolysis in a two-electrode cell.
Redox-active electrolyte for supercapacitor application
Authors: Frackowiak Elzbieta , Meller Mikolaj , Menzel Jakub , Gastol Dominika , Fic Krzysztof
Published: May 2014

This paper reports the electrochemical behaviour of supercapacitor carbon electrodes operating in different aqueous solutions modified by various redox-active species (hydroxybenzenes, bromine derivatives and iodide). Three dihydroxybenzenes with varying stereochemistry, i.e., –OH substitution, have been considered as electrolyte additives (0.38 mol L−1) in acidic, alkaline and neutral solutions. High capacitance values have been obtained, especially for the acidic and alkaline solutions containing 1,4-dihydroxybenzene (hydroquinone). Bromine derivatives of dihydroxybenzenes were also considered as the additive in alkaline solution for use as a supercapacitor electrolyte, and a significant increase in capacitance value was observed. The redox couple investigated next was an iodide/iodine system, where 2 mol L−1 NaI aqueous electrolyte was utilized. In this case, the most promising faradaic contribution during capacitor operation was achieved. In particular, stable capacitance values from 300–400 F g−1 have been confirmed by long-term galvanostatic cycling (over 100 000 cycles), cycling voltammetry and floating. The mechanism of pseudocapacitance phenomena was discussed and supported by electrochemical and physicochemical measurements, e.g., in situ Raman spectroscopy.
Hepatoprotective effects of secoiridoid-rich extracts from Gentiana cruciata L. against carbon tetrachloride induced liver damage in rats
Authors: Mihailović Vladimir , Katanić Jelena , Mišić Danijela , Stanković Vesna , Mihailović Mirjana , Uskoković Aleksandra , Arambašić Jelena , Solujić Slavica , Mladenović Milan , Stanković Nevena
Published: May 2014

The objective of this work was to investigate the effects of the methanol extracts ofGentiana cruciata L.dilate against carbon tetrachloride-induced liver injury in rats.
Serum metabolomics reveals betaine and phosphatidylcholine as potential biomarkers for the toxic responses of processed Aconitum carmichaelii Debx
Authors: Tan Yong , Ko Joshua , Liu Xinru , Lu Cheng , Li Jian , Xiao Cheng , Li Li , Niu Xuyan , Jiang Miao , He Xiaojuan , Zhao Hongyan , Zhang Zhongxiao , Bian Zhaoxiang , Yang Zhijun , Zhang Ge , Zhang Weidong , Lu Aiping
Published: May 2014

Two metabolic markers were identified.
Magnetism and lattice dynamics of FeNCN compared to FeO
Authors: Herlitschke M. , Tchougréeff A. L. , Soudackov A. V. , Klobes B. , Stork L. , Dronskowski R. , Hermann R. P.
Published: May 2014

The Mössbauer spectra of FeNCN at 6 and 296 K reveal that, in contrast to the usual behaviour, the hyperfine magnetic field is reduced upon cooling.
Molecular packings and specific-bonding patterns in sulfonamides
Authors: Blatova Olga A. , Asiri Abdullah M. , Al-amshany Zahra M. , Arshad Muhammad Nadeem , Blatov Vladislav A.
Published: May 2014

A novel approach for topological analysis of molecular packings is described and tested on the crystal structures of sulfonamides.
The influence of precursors on phase evolution of nano iron oxides/oxyhydroxides: optical and magnetic properties
Authors: Rout K. , Mohapatra M. , Layek S. , Dash A. , Verma H. C. , Anand S.
Published: May 2014

The present investigation describes the evolution of nanoiron oxide/oxyhydroxide phases synthesized under identical conditions of precipitation using different starting reagents.
A chemoselective oxidation of monosubstituted ethylene glycol: facile synthesis of optically active α-hydroxy acids
Authors: Chinthapally Kiran , Baskaran Sundarababu
Published: May 2014

A mild and efficient method for the chemoselective oxidation of monosubstituted ethylene glycols to optically active α-hydroxy acids has been achieved using the TEMPO–NaOCl reagent system.
How does a tiny terminal alkynyl end group drive fully hydrophilic homopolymers to self-assemble into multicompartment vesicles and flower-like complex particles?
Authors: Liu Tingting , Tian Wei , Zhu Yunqing , Bai Yang , Yan Hongxia , Du Jianzhong
Published: May 2014

We report an unusual self-assembly behavior driven by a tiny terminal alkynyl end group in fully hydrophilic homopolymers which form multicompartment vesicles and flower-like nanoparticles in aqueous solution.
Spacer-enhanced chymotrypsin-activated peptide-functionalized gold nanoparticle probes: a rapid assay for the diagnosis of pancreatitis
Authors: Yeh Fang-Yuan , Tseng I-Hua , Chuang Shu-Hung , Lin Chih-Sheng
Published: May 2014

A spacer-enhanced FITC-labeled peptide self-assembled onto AuNPs was fabricated as a chymotrypsin activated fluorescent AuNP probe and was used for the diagnosis of pancreatitis with fecal specimens.
A review of multi-phase equilibrium studies on biodiesel production with supercritical methanol
Authors: Xu Jie , Jiang Zhao , Li Lu , Fang Tao
Published: May 2014

(1) In this work, several methods of biodiesel production were discussed and compared. We concluded drawn that biodiesel production with supercritical methanol is the best one. (2) The research status on the multi-phase equilibrium of biodiesel production with supercritical methanol was summarized, including related articles, basic data and thermodynamic models. (3) Several important problems concerning phase equilibrium were put forward.
Preparation of a macroporous flexible three dimensional graphene sponge using an ice-template as the anode material for microbial fuel cells
Authors: Chen Wufeng , Huang Yu-Xi , Li Dao-Bo , Yu Han-Qing , Yan Lifeng
Published: May 2014

A graphene sponge has been prepared as the anode material for high-performance microbial fuel cells.
An efficient and facile synthesis of benzimidazo[1,2-a]benzimidazoles via copper-catalyzed domino addition/double cyclization
Authors: Yuan Guodong , Liu Haiquan , Gao Jilong , Xu Hongjuan , Jiang Liu , Wang Xiaoxia , Lv Xin
Published: May 2014

A variety of benzimidazo[1,2-a]benzimidazole derivatives were efficiently and facilely assembled from bis-(o-haloaryl)carbodiimides and primary amines through a Cu-catalyzed domino addition/double cyclization process.
An efficient oxidation of alcohols using a new trinuclear copper complex as a reusable catalyst under solvent free conditions
Authors: Borthakur Rosmita , Asthana Mrityunjaya , Saha Mithu , Kumar Arvind , Pal Amarta Kumar
Published: May 2014

A new copper complex has shown efficacy as a catalyst for the selective oxidation of different alcohols using H2O2 as an oxidant under solvent free conditions.
Crystallization kinetics behavior of ionic liquid [EMIM][BF4] confined in mesoporous silica matrices
Authors: Gupta Abhishek Kumar , Singh Rajendra Kumar , Chandra Suresh
Published: May 2014

Confinement of ionic liquid (IL) in a porous silica matrix has been found to reduce (i) the dimensionality of crystallization of IL from 3D to 1D and (ii) crystallization rate.
Hydrogenation processes from hydrogen peroxide: an investigation in Ne matrix for astrochemical purposes
Authors: Zins Emilie-Laure , Krim Lahouari
Published: May 2014

Hydrogenation processes of hydrogen peroxide leading to the formation of water.
Sensitive sandwich electrochemical immunosensor for human chorionic gonadotropin using nanoporous Pd as a label
Authors: Liu Yiming , Guo Wenjuan , Qin Xiaoli , Meng Xue , Zhu Xiangwei , Wang Jinping , Pei Meishan , Wang Luyan
Published: May 2014

GNPs/PB/GNPs and NP-Pd were prepared to immobilize Ab1 and HRP–Ab2 respectively and combined to construct a sandwich-type immunosensor for hCG.
Preparation and characterization of MTiX for the catalytic oxidation of cyclohexane
Authors: Bellifa A. , Choukchou-Braham A. , Kappenstein C. , Pirault-Roy L.
Published: May 2014

Conversion of the cyclohexane oxidation reaction with TBHP catalyzed by VTiX in different solvents.
Biomimetic mineralization of anionic gelatin hydrogels: effect of degree of methacrylation
Authors: Zhou Lei , Tan Guoxin , Tan Ying , Wang Hang , Liao Jingwen , Ning Chengyun
Published: May 2014

The crosslinker contents of the hydrogel have a significant effect on the mineralization outcome, including crystallinity, content, and morphology of the mineral growth within the 3d gelatin methacrylate scaffold.
Role of lithium and co-existing cations in electrolyte to improve performance of dye-sensitized solar cells
Authors: Taya Soichiro , Kuwahara Shota , Shen Qing , Toyoda Taro , Katayama Kenji
Published: May 2014

The performance and related carrier dynamics in dye-sensitized solar cells in mixed cation electrolytes were evaluated.
Regio-selective synthesis of polyepichlorohydrin diol using Zn–Co(iii) double metal cyanide complex
Authors: Wei Ren-Jian , Zhang Ying-Ying , Zhang Xing-Hong , Du Bin-Yang , Fan Zhi-Qiang
Published: May 2014

This work describes the first regio-selective synthesis of poly(epichlorohydrin) diol via a simple one-pot bulk polymerization with a heterogeneous catalyst.
Solar-assisted dual chamber microbial fuel cell with a CuInS2photocathode
Authors: Wang Siwen , Yang Xiaoling , Zhu Yihua , Su Yunhe , Li Chunzhong
Published: May 2014

A solar-assisted microbial fuel cell (MFC) was prepared with flower-like CuInS2(CIS) as the photocathode. CIS with flower flakes and monodispersity could be beneficial to electron transfer under irradiation. The solar MFC achieved a maximum power density of 0.108 mW cm−2and a current density of 0.62 mA cm−2.
A non-micellar synthesis of mesoporous carbon via spinodal decomposition
Authors: Nelson Kimberly M. , Qiao Zhen-An , Mahurin Shannon M. , Mayes Richard T. , Bridges Craig A. , Dai Sheng
Published: May 2014

Mesoporous carbons were prepared via spinodal decomposition of non-amphiphilic linear polyethylene glycol with phloroglucinol–formaldehyde resin under refluxing acidic ethanol conditions.
One-pot synthesis and characterization of chalcopyrite CuInS2 nanoparticles
Authors: Sun Chivin , Cevher Zehra , Zhang Jin , Gao Bo , Shum Kai , Ren Yuhang
Published: May 2014

We synthesized tetragonal chalcopyrite CuInS2 (CIS) nanoparticles from molecular single source precursors, (Ph3P)2Cu-(μ-SEt)2In(SEt)2, by a one-pot reaction in the presence of 3-mercaptopropionic acid at reaction times of 3 hours or less with high yields.
A new class of solid Lewis acid catalysts based on interlayer expansion of layered silicates of the RUB-36 type with heteroatoms
Authors: De Baerdemaeker Trees , Gies Hermann , Yilmaz Bilge , Müller Ulrich , Feyen Mathias , Xiao Feng-Shou , Zhang Weiping , Yokoi Toshiyuki , Bao Xinhe , De Vos Dirk E.
Published: May 2014

Interlayer expansion of the layered zeolite precursor RUB-36 in presence of an Fe source simultaneously achieved the expansion and the introduction of catalytic activity.
A quantum dot sensitized catalytic porous silicon photocathode
Authors: Chandrasekaran Soundarrajan , Macdonald Thomas J. , Mange Yatin J. , Voelcker Nicolas H. , Nann Thomas
Published: May 2014

The fabrication and characterisation of a nano-structured photocathode using indium phosphide QDs and a bio-inspired Fe2S2(CO)6 catalyst sensitized on a p-type porous silicon electrode.
Biomimetic promotion of dentin remineralization usingl-glutamic acid: inspiration from biomineralization proteins
Authors: Sun Jian , Chen Chaoqun , Pan Haihua , Chen Yi , Mao Caiyun , Wang Wei , Tang Ruikang , Gu Xinhua
Published: May 2014

The decalcified dentin layer was remineralized in two days using the cooperative effect of PAA and Glu.
Graphene-based gas sensor: metal decoration effect and application to a flexible device
Authors: Cho Byungjin , Yoon Jongwon , Hahm Myung Gwan , Kim Dong-Ho , Kim Ah Ra , Kahng Yung Ho , Park Sang-Won , Lee Young-Joo , Park Sung-Gyu , Kwon Jung-Dae , Kim Chang Su , Song Myungkwan , Jeong Yongsoo , Nam Kee-Seok , Ko Heung Cho
Published: May 2014

Synergistic combination of metal nanoparticles and graphene modulates electronic properties of graphene, leading to enhancement in gas sensitivity and selectivity.
Effect of the guide strand 3′-end structure on the gene-silencing potency of asymmetric siRNA
Authors: Hong Sun Woo , Park June Hyun , Yun Soyeong , Lee Chang Han , Shin Chanseok , Lee Dong-ki
Published: May 2014

siRNAs are short dsRNAs that mediate efficient target gene silencing in a sequence-specific manner. We previously developed a novel siRNA structure, called asiRNA (asymmetric siRNA), which alleviates the off-target effects associated with conventional siRNA structures without decreasing target gene silencing potency. In the present study, we explored the effect of the guide strand 3′-end structure on the gene silencing potency of asiRNA. Interestingly, asiRNAs with a 21 nt guide strand solely composed of RNA resulted in gene silencing that was more than 6-fold more efficient compared with the corresponding asiRNA guide strand harbouring a dTdT (deoxythymidine dinucleotide) at its 3′-end. We demonstrated that the molecular basis of potency of the asiRNA with a 21 nt guide strand composed solely of RNA was due to the enhanced formation of the RISC (RNA-induced silencing complex) and increased affinity towards hAgo2 (human Argonaute2). Our observations may assist researchers in designing new asiRNAs with high on-target silencing efficiency with low off-target effects, which is critical for applications in both basic research and therapeutic development.
Protective axis of the renin–angiotensin system in the brain
Authors: Gironacci Mariela M. , Cerniello Flavia M. , Longo Carbajosa Nadia A. , Goldstein Jorge , Cerrato Bruno D.
Published: May 2014

The RAS (renin–angiotensin system) is composed of two arms: the pressor arm containing AngII (angiotensin II)/ACE (angiotensin-converting enzyme)/AT1Rs (AngII type 1 receptors), and the depressor arm represented by Ang-(1–7) [angiotensin-(1–7)]/ACE2/Mas receptors. All of the components of the RAS are present in the brain. Within the brain, Ang-(1–7) contributes to the regulation of BP (blood pressure) by acting at regions that control cardiovascular function such that, when Ang-(1–7) is injected into the nucleus of the solitary tract, caudal ventrolateral medulla, paraventricular nucleus or anterior hypothalamic area, a reduction in BP occurs; however, when injected into the rostral ventrolateral medulla, Ang-(1–7) stimulates an increase in BP. In contrast with AngII, Ang-(1–7) improves baroreflex sensitivity and has an inhibitory neuromodulatory role in hypothalamic noradrenergic neurotransmission. Ang-(1–7) not only exerts effects related to BP regulation, but also acts as a cerebroprotective component of the RAS by reducing cerebral infarct size and neuronal apoptosis. In the present review, we provide an overview of effects elicited by Ang-(1–7) in the brain, which suggest a potential role for Ang-(1–7) in controlling the central development of hypertension.
On the mathematical treatment of the Born-Oppenheimer approximation
Authors: Jecko Thierry
Published: May 2014

Motivated by the paper by Sutcliffe and Woolley [“On the quantum theory of molecules,” J. Chem. Phys. 137, 22A544 (2012)], we present the main ideas used by mathematicians to show the accuracy of the Born-Oppenheimer approximation for molecules. Based on mathematical works on this approximation for molecular bound states, in scattering theory, in resonance theory, and for short time evolution, we give an overview of some rigorous results obtained up to now. We also point out the main difficulties mathematicians are trying to overcome and speculate on further developments. The mathematical approach does not fit exactly to the common use of the approximation in Physics and Chemistry. We criticize the latter and comment on the differences, contributing in this way to the discussion on the Born-Oppenheimer approximation initiated by Sutcliffe and Woolley. The paper neither contains mathematical statements nor proofs. Instead, we try to make accessible mathematically rigourous results on the subject to researchers in Quantum Chemistry or Physics.
Model reduction for slow–fast stochastic systems with metastable behaviour
Authors: Bruna Maria , Chapman S. Jonathan , Smith Matthew J.
Published: May 2014

The quasi-steady-state approximation (or stochastic averaging principle) is a useful tool in the study of multiscale stochastic systems, giving a practical method by which to reduce the number of degrees of freedom in a model. The method is extended here to slow–fast systems in which the fast variables exhibit metastable behaviour. The key parameter that determines the form of the reduced model is the ratio of the timescale for the switching of the fast variables between metastable states to the timescale for the evolution of the slow variables. The method is illustrated with two examples: one from biochemistry (a fast-species-mediated chemical switch coupled to a slower varying species), and one from ecology (a predator–prey system). Numerical simulations of each model reduction are compared with those of the full system.
Atomically precise (catalytic) particles synthesized by a novel cluster deposition instrument
Authors: Yin C. , Tyo E. , Kuchta K. , von Issendorff B. , Vajda S.
Published: May 2014

We report a new high vacuum instrument which is dedicated to the preparation of well-defined clusters supported on model and technologically relevant supports for catalytic and materials investigations. The instrument is based on deposition of size selected metallic cluster ions that are produced by a high flux magnetron cluster source. The throughput of the apparatus is maximized by collecting and focusing ions utilizing a conical octupole ion guide and a linear ion guide. The size selection is achieved by a quadrupole mass filter. The new design of the sample holder provides for the preparation of multiple samples on supports of various sizes and shapes in one session. After cluster deposition onto the support of interest, samples will be taken out of the chamber for a variety of testing and characterization.
Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices
Authors: Leclerc Arnaud , Carrington Tucker
Published: May 2014

We propose an iterative method for computing vibrational spectra that significantly reduces the memory cost of calculations. It uses a direct product primitive basis, but does not require storing vectors with as many components as there are product basis functions. Wavefunctions are represented in a basis each of whose functions is a sum of products (SOP) and the factorizable structure of the Hamiltonian is exploited. If the factors of the SOP basis functions are properly chosen, wavefunctions are linear combinations of a small number of SOP basis functions. The SOP basis functions are generated using a shifted block power method. The factors are refined with a rank reduction algorithm to cap the number of terms in a SOP basis function. The ideas are tested on a 20-D model Hamiltonian and a realistic CH3CN (12 dimensional) potential. For the 20-D problem, to use a standard direct product iterative approach one would need to store vectors with about 1020 components and would hence require about 8 × 1011 GB. With the approach of this paper only 1 GB of memory is necessary. Results for CH3CN agree well with those of a previous calculation on the same potential.
A novel electron density reconstruction method for asymmetrical toroidal plasmas
Authors: Shi N. , Ohshima S. , Tanaka K. , Minami T. , Nagasaki K. , Yamamoto S. , Ohtani Y. , Zang L. , Mizuuchi T. , Okada H. , Kado S. , Kobayashi S. , Konoshima S. , Kenmochi N. , Sano F.
Published: May 2014

A novel reconstruction method is developed for acquiring the electron density profile from multi-channel interferometric measurements of strongly asymmetrical toroidal plasmas. It is based on a regularization technique, and a generalized cross-validation function is used to optimize the regularization parameter with the aid of singular value decomposition. The feasibility of method could be testified by simulated measurements based on a magnetic configuration of the flexible helical-axis heliotron device, Heliotron J, which has an asymmetrical poloidal cross section. And the successful reconstruction makes possible to construct a multi-channel Far-infrared laser interferometry on this device. The advantages of this method are demonstrated by comparison with a conventional method. The factors which may affect the accuracy of the results are investigated, and an error analysis is carried out. Based on the obtained results, the proposed method is highly promising for accurately reconstructing the electron density in the asymmetrical toroidal plasma.
Graphics processing units accelerated semiclassical initial value representation molecular dynamics
Authors: Tamascelli Dario , Dambrosio Francesco Saverio , Conte Riccardo , Ceotto Michele
Published: May 2014

This paper presents a Graphics Processing Units (GPUs) implementation of the Semiclassical Initial Value Representation (SC-IVR) propagator for vibrational molecular spectroscopy calculations. The time-averaging formulation of the SC-IVR for power spectrum calculations is employed. Details about the GPU implementation of the semiclassical code are provided. Four molecules with an increasing number of atoms are considered and the GPU-calculated vibrational frequencies perfectly match the benchmark values. The computational time scaling of two GPUs (NVIDIA Tesla C2075 and Kepler K20), respectively, versus two CPUs (Intel Core i5 and Intel Xeon E5-2687W) and the critical issues related to the GPU implementation are discussed. The resulting reduction in computational time and power consumption is significant and semiclassical GPU calculations are shown to be environment friendly.
Accuracy of momentum and gyrodensity transport in global gyrokinetic particle-in-cell simulations
Authors: McMillan B. F. , Villard L.
Published: May 2014

Gyrokinetic Particle-In-Cell (PIC) simulations based on conservative Lagrangian formalisms admit transport equations for conserved quantities such as gyrodensity and toroidal momentum, and these can be derived for arbitrary wavelength, even though previous applications have used the long-wavelength approximation. In control-variate PIC simulations, a consequence of the different treatment of the background (f0) and perturbed parts (δf), when a splitting f = f0 + δf is performed, is that analytical transport relations for the relevant fluxes and moments are only reproduced in the large marker number limit. The transport equations for f can be used to write the inconsistency in the perturbed quantities explicitly in terms of the sampling of the background distribution f0. This immediately allows estimates of the error in consistency of momentum transport in control-variate PIC simulations. This inconsistency tends to accumulate secularly and is not directly affected by the sources and noise control in the system. Although physical tokamaks often rotate quite strongly, the standard gyrokinetic formalism assumes weak perpendicular flows, comparable to the drift speed. For systems with such weak flows, maintaining acceptably small relative errors requires that a number of markers scale with the fourth power of the linear system size to consistently resolve long-wavelength evolution. To avoid this unfavourable scaling, an algorithm for exact gyrodensity transport has been developed, and this is shown to allow accurate simulations with an order of magnitude fewer markers.
Pure spin current induced by adiabatic quantum pumping in zigzag-edged graphene nanoribbons
Authors: Souma Satofumi , Ogawa Matsuto
Published: May 2014

We show theoretically that pure spin current can be generated in zigzag edged graphene nanoribbons through the adiabatic pumping by edge selective pumping potentials. The origin of such pure spin current is the spin splitting of the edge localized states, which are oppositely spin polarized at opposite edges. In the proposed device, each edge of the ribbon is covered by two independent time-periodic local gate potentials with a definite phase difference, inducing the edge spin polarized current. When the pumping phase difference is opposite in sign between two edges, the total charge currents is zero and the pure edge spin current is generated.
Crystalline and quasicrystalline allotropes of Pb formed on the fivefold surface of icosahedral Ag-In-Yb
Authors: Sharma H. R. , Smerdon J. A. , Nugent P. J. , Ribeiro A. , McLeod I. , Dhanak V. R. , Shimoda M. , Tsai A. P. , McGrath R.
Published: May 2014

Crystalline and quasicrystalline allotropes of Pb are formed by evaporation on the fivefold surface of the icosahedral (i) Ag-In-Yb quasicrystal under ultra-high vacuum. Lead grows in three dimensional quasicrystalline order and subsequently forms fivefold-twinned islands with the fcc(111) surface orientation atop of the quasicrystalline Pb. The islands exhibit specific heights (magic heights), possibly due to the confinement of electrons in the islands. We also study the adsorption behavior of C60 on the two allotropes of Pb. Scanning tunneling microcopy reveals that a high corrugation of the quasicrystalline Pb limits the diffusion of the C60 molecules and thus produces a disordered film, similar to adsorption behavior of the same molecules on the clean substrate surface. However, the sticking coefficient of C60 molecules atop the Pb islands approaches zero, regardless of the overall C60 coverage.
The effect of Bi composition on the properties of InP1−xBix grown by liquid phase epitaxy
Authors: Das T. D.
Published: May 2014

InP1−xBix epilayers (x ≥ 1.2%) on InP (001) are grown reproducibly by liquid phase epitaxy with conventional solution baking in a H2 environment. The Bi composition and surface morphology of the grown layers are studied by secondary ion mass spectroscopy and atomic force microscopy, respectively. High-resolution x-ray diffraction is used to characterize the lattice parameters and the crystalline quality of the layers. 10 K photoluminescence measurements indicate three clearly resolved peaks in undoped InP layers with band-to-band transition at 1.42 eV which is redshifted with Bi incorporation in the layer with a maximum band gap reduction of 50 meV/% Bi. The effect is attributed to the interaction between the valence band edge and Bi-related defect states as is explained here by valence-band anticrossing model. Room temperature Hall measurements indicate that the mobility of the layer is not significantly affected for Bi concentration up to 1.2%.
A Gibbs-ensemble based technique for Monte Carlo simulation of electric double layer capacitors (EDLC) at constant voltage
Authors: Punnathanam Sudeep N.
Published: May 2014

Current methods for molecular simulations of Electric Double Layer Capacitors (EDLC) have both the electrodes and the electrolyte region in a single simulation box. This necessitates simulation of the electrode-electrolyte region interface. Typical capacitors have macroscopic dimensions where the fraction of the molecules at the electrode-electrolyte region interface is very low. Hence, large systems sizes are needed to minimize the electrode-electrolyte region interfacial effects. To overcome these problems, a new technique based on the Gibbs Ensemble is proposed for simulation of an EDLC. In the proposed technique, each electrode is simulated in a separate simulation box. Application of periodic boundary conditions eliminates the interfacial effects. This in addition to the use of constant voltage ensemble allows for a more convenient comparison of simulation results with experimental measurements on typical EDLCs.
Discriminating binding mechanisms of an intrinsically disordered protein via a multi-state coarse-grained model
Authors: Knott Michael , Best Robert B.
Published: May 2014

Many proteins undergo a conformational transition upon binding to their cognate binding partner, with intrinsically disordered proteins (IDPs) providing an extreme example in which a folding transition occurs. However, it is often not clear whether this occurs via an “induced fit” or “conformational selection” mechanism, or via some intermediate scenario. In the first case, transient encounters with the binding partner favour transitions to the bound structure before the two proteins dissociate, while in the second the bound structure must be selected from a subset of unbound structures which are in the correct state for binding, because transient encounters of the incorrect conformation with the binding partner are most likely to result in dissociation. A particularly interesting situation involves those intrinsically disordered proteins which can bind to different binding partners in different conformations. We have devised a multi-state coarse-grained simulation model which is able to capture the binding of IDPs in alternate conformations, and by applying it to the binding of nuclear coactivator binding domain (NCBD) to either ACTR or IRF-3 we are able to determine the binding mechanism. By all measures, the binding of NCBD to either binding partner appears to occur via an induced fit mechanism. Nonetheless, we also show how a scenario closer to conformational selection could arise by choosing an alternative non-binding structure for NCBD.