bluuebunny/crossref_metadata_2025 huggingface dataset:
Pre-diagnostic cruciferous vegetables intake and lung cancer survival among Chinese women
Authors: Wu Qi-Jun , Yang Gong , Zheng Wei , Li Hong-Lan , Gao Jing , Wang Jing , Gao Yu-Tang , Shu Xiao-Ou , Xiang Yong-Bing
Published: May 2015

No study to date has prospectively evaluated the association between pre-diagnostic cruciferous vegetables intake and lung cancer survival among women. This analysis included 547 incident lung cancer cases identified from the Shanghai Women’s Health Study (SWHS) during the follow-up period of 1997-2011. Dietary intake was assessed for all SWHS participants at enrollment and reassessed 2-3 years later. Cox proportional hazards models were used to estimate hazard ratios (HRs) and 95% confidence intervals (CIs) with adjustment for potential confounders. Of the 547 lung cancer patients, 412 patients died during the follow-up. A total of 393 (95.4%) deaths from lung cancer were documented with median survival time of 10.3 months (interquartile range, 3.6-21.1 months). High cruciferous vegetables intake was significantly associated with improved lung cancer-specific survival after adjusting for all nonclinical prognostic factors (n = 547, HR = 0.69; 95%CI = 0.49-0.95;Ptrend = 0.02) for the highestversuslowest quartile. A slightly stronger association of cruciferous vegetables intake with lung cancer-specific survival was observed in analyses restricted to patients with known clinical prognostic factors (n = 331, HR = 0.63; 95%CI = 0.41-0.97;Ptrend = 0.03) or never smokers (n = 308, HR = 0.58; 95%CI = 0.37-0.91;Ptrend = 0.02). In conclusion, pre-diagnostic cruciferous vegetables intake is associated with better survival of lung cancer in Chinese women.
Effect of Surface States on Terahertz Emission from the Bi2Se3 Surface
Authors: Zhu Li-Guo , Kubera Brian , Fai Mak Kin , Shan Jie
Published: May 2015

Three-dimensional topological insulators are materials that behave as an insulator in the interior, but as a metal on the surface with Dirac surface states protected by the topological properties of the bulk wavefunctions. The newly discovered second surface state, located about 1.5 eV above the conduction band in Bi2Se3 allows direct photoexcitation of the surface electrons in n-doped samples with a Ti:sapphire femtosecond laser. We have observed efficient THz generation from the Bi2Se3 basal plane upon femtosecond optical excitation. By performing polarization-resolved studies on the emitted THz spectrum, two emission mechanisms have been identified, namely, emission generated from the transient photocurrent under the influence of the surface depletion field and from nonlinear optical rectification. The two types of emission are governed by distinct selection rules. And while the former is characterized by a narrow-band spectrum, the latter, involving almost instantaneous optical transitions, has a broad bandwidth and is enhanced by the presence of resonant transitions. These two emission mechanisms are further separated by their distinct doping dependence upon exposure to ambient air. With surface selectivity, THz emission spectroscopy thus provides a valuable spectroscopic tool for studies of the optical conductivity and dynamics of the surface state in centrosymmetric Bi2Se3.
Application of high-dimensional feature selection: evaluation for genomic prediction in man
Authors: Bermingham M. L. , Pong-Wong R. , Spiliopoulou A. , Hayward C. , Rudan I. , Campbell H. , Wright A. F. , Wilson J. F. , Agakov F. , Navarro P. , Haley C. S.
Published: May 2015

In this study, we investigated the effect of five feature selection approaches on the performance of a mixed model (G-BLUP) and a Bayesian (Bayes C) prediction method. We predicted height, high density lipoprotein cholesterol (HDL) and body mass index (BMI) within 2,186 Croatian and into 810 UK individuals using genome-wide SNP data. Using all SNP information Bayes C and G-BLUP had similar predictive performance across all traits within the Croatian data and for the highly polygenic traits height and BMI when predicting into the UK data. Bayes C outperformed G-BLUP in the prediction of HDL, which is influenced by loci of moderate size, in the UK data. Supervised feature selection of a SNP subset in the G-BLUP framework provided a flexible, generalisable and computationally efficient alternative to Bayes C; but careful evaluation of predictive performance is required when supervised feature selection has been used.
Investigation of Second- and Third-Harmonic Generation in Few-Layer Gallium Selenide by Multiphoton Microscopy
Authors: Karvonen Lasse , Säynätjoki Antti , Mehravar Soroush , Rodriguez Raul D. , Hartmann Susanne , Zahn Dietrich R. T. , Honkanen Seppo , Norwood Robert A. , Peyghambarian N. , Kieu Khanh , Lipsanen Harri , Riikonen Juha
Published: May 2015

Gallium selenide (GaSe) is a layered semiconductor and a well-known nonlinear optical crystal. The discovery of graphene has created a new vast research field focusing on two-dimensional materials. We report on the nonlinear optical properties of few-layer GaSe using multiphoton microscopy. Both second- and third-harmonic generation from few-layer GaSe flakes were observed. Unexpectedly, even the peak at the wavelength of 390 nm, corresponding to the fourth-harmonic generation or the sum frequency generation from third-harmonic generation and pump light, was detected during the spectral measurements in thin GaSe flakes.
Super-long life time for 2D cyclotron spin-flip excitons
Authors: Kulik L. V. , Gorbunov A. V. , Zhuravlev A. S. , Timofeev V. B. , Dickmann S. , Kukushkin I. V.
Published: May 2015

An experimental technique for the indirect manipulation and detection of electron spins entangled in two-dimensional magnetoexcitons has been developed. The kinetics of the spin relaxation has been investigated. Photoexcited spin-magnetoexcitons were found to exhibit extremely slow relaxation in specific quantum Hall systems, fabricated in high mobility GaAs/AlGaAs structures; namely, the relaxation time reaches values over one hundred microseconds. A qualitative explanation of this spin-relaxation kinetics is presented. Its temperature and magnetic field dependencies are discussed within the available theoretical framework.
ImmuSort, a database on gene plasticity and electronic sorting for immune cells
Authors: Wang Pingzhang , Yang Yehong , Han Wenling , Ma Dalong
Published: May 2015

Gene expression is highly dynamic and plastic. We present a new immunological database, ImmuSort. Unlike other gene expression databases, ImmuSort provides a convenient way to view global differential gene expression data across thousands of experimental conditions in immune cells. It enables electronic sorting, which is a bioinformatics process to retrieve cell states associated with specific experimental conditions that are mainly based on gene expression intensity. A comparison of gene expression profiles reveals other applications, such as the evaluation of immune cell biomarkers and cell subsets, identification of cell specific and/or disease-associated genes or transcripts, comparison of gene expression in different transcript variants and probe set quality evaluation. A plasticity score is introduced to measure gene plasticity. Average rank and marker evaluation scores are used to evaluate biomarkers. The current version includes 31 human and 17 mouse immune cell groups, comprising 10,422 and 3,929 microarrays derived from public databases, respectively. A total of 20,283 human and 20,963 mouse genes are available to query in the database. Examples show the distinct advantages of the database. The database URL is http://immusort.bjmu.edu.cn/.
Combined Optical Coherence and Fluorescence Microscopy to assess dynamics and specificity of pancreatic beta-cell tracers
Authors: Berclaz Corinne , Pache Christophe , Bouwens Arno , Szlag Daniel , Lopez Antonio , Joosten Lieke , Ekim Selen , Brom Maarten , Gotthardt Martin , Grapin-Botton Anne , Lasser Theo
Published: May 2015

The identification of a beta-cell tracer is a major quest in diabetes research. However, since MRI, PET and SPECT cannot resolve individual islets, optical techniques are required to assess the specificity of these tracers. We propose to combine Optical Coherence Microscopy (OCM) with fluorescence detection in a single optical platform to facilitate these initial screening steps from cell culture up to living rodents. OCM can image islets and vascularization without any labeling. Thereby, it alleviates the need of both genetically modified mice to detect islets and injection of external dye to reveal vascularization. We characterized Cy5.5-exendin-3, an agonist of glucagon-like peptide 1 receptor (GLP1R), for which other imaging modalities have been used and can serve as a reference. Cultured cells transfected with GLP1R and incubated with Cy5.5-exendin-3 show full tracer internalization. We determined that a dose of 1 μg of Cy5.5-exendin-3 is sufficient to optically detect in vivo the tracer in islets with a high specificity. In a next step, time-lapse OCM imaging was used to monitor the rapid and specific tracer accumulation in murine islets and its persistence over hours. This optical platform represents a versatile toolbox for selecting beta-cell specific markers for diabetes research and future clinical diagnosis.
Altered functional brain network connectivity and glutamate system function in transgenic mice expressing truncated Disrupted-in-Schizophrenia 1
Authors: Dawson N , Kurihara M , Thomson D M , Winchester C L , McVie A , Hedde J R , Randall A D , Shen S , Seymour P A , Hughes Z A , Dunlop J , Brown J T , Brandon N J , Morris B J , Pratt J A
Published: May 2015

Considerable evidence implicates DISC1 as a susceptibility gene for multiple psychiatric diseases. DISC1 has been intensively studied at the molecular, cellular and behavioral level, but its role in regulating brain connectivity and brain network function remains unknown. Here, we utilize a set of complementary approaches to assess the functional brain network abnormalities present in mice expressing a truncated Disc1 gene (Disc1tr Hemi mice). Disc1tr Hemi mice exhibited hypometabolism in the prefrontal cortex (PFC) and reticular thalamus along with a reorganization of functional brain network connectivity that included compromised hippocampal–PFC connectivity. Altered hippocampal–PFC connectivity in Disc1tr Hemi mice was confirmed by electrophysiological analysis, with Disc1tr Hemi mice showing a reduced probability of presynaptic neurotransmitter release in the monosynaptic glutamatergic hippocampal CA1–PFC projection. Glutamate system dysfunction in Disc1tr Hemi mice was further supported by the attenuated cerebral metabolic response to the NMDA receptor (NMDAR) antagonist ketamine and decreased hippocampal expression of NMDAR subunits 2A and 2B in these animals. These data show that the Disc1 truncation in Disc1tr Hemi mice induces a range of translationally relevant endophenotypes underpinned by glutamate system dysfunction and altered brain connectivity.
Complex three-dimensional lanthanide metal–organic frameworks with variable coordination spheres based on pyrazine-2,3,5,6-tetracarboxylate
Authors: Ingram Conrad W. , Kibakaya Geoffrey , Bacsa John , Mathis,II Stephan R. , Holder Alvin A. , Rambaran Varma H. , Dennis Brandon , Castaneda Esmeralda , Robbins Julianne S. , John Zhang Z.
Published: May 2015

An open 3-D MOF with complex connectivity of multi-topic pyrazine-2,3,5,6-tetracarboxylate linker and Ln(iii) ions.
The structure of H2TiO3—a short discussion on “Lithium recovery from salt lake brine by H2TiO3”
Authors: Yu Cheng-Long , Wang Fei , Cao Shu-Yao , Gao Dan-Peng , Hui Huai-Bing , Guo Ying-Yan , Wang Dao-Yi
Published: May 2015

The phase of H2TiO3 prepared by treating Li2TiO3 with HCl is not monoclinic.
Synthesis, structural and theoretical studies of dithiodiglycolamide compounds of palladium(ii)
Authors: Vats Balgovind , Kannan S. , Sundararajan Mahesh , Kumar Mukesh , Drew M. G. B.
Published: May 2015

The chemistry of dithiodiglycolamide with palladium(ii) halide and nitrate was studied by NMR, X-ray diffraction and theory. It is established that the bidentate chelating mode of bonding via thioether group is more stable than that of tetradentate mode.
Synthesis of novel sulfonamide azoles via C–N cleavage of sulfonamides by azole ring and relational antimicrobial study
Authors: Zhang Hui-Zhen , Jeyakkumar Ponmani , Vijaya Kumar Kannekanti , Zhou Cheng-He
Published: May 2015

Novel sulfonamide azoles were synthesizedviathe C–N cleavage of sulfonamides by an azole ring, and evaluated for their relational antimicrobial behaviors.
Rapid and sensitive SERS method for determination of Rhodamine B in chili powder with paper-based substrates
Authors: Lin Shuang , Hasi Wu-Li-Ji , Lin Xiang , Han Si-qin-gao-wa , Lou Xiu-Tao , Yang Fang , Lin Dian-Yang , Lu Zhi-Wei
Published: May 2015

A rapid and reliable approach based on SERS for quantitatively detecting RB in chili powder using a paper-based substrate was developed.
Synthesis of copper sulfide nanorods as peroxidase mimics for the colorimetric detection of hydrogen peroxide
Authors: Guan Jufang , Peng Juan , Jin Xiaoyong
Published: May 2015

Copper sulfide (CuS) nanorods were synthesized and used as peroxidase mimics for the colorimetric detection of H2O2.
Hybrid uranyl–vanadium nano-wheels
Authors: Senchyk G. A. , Wylie E. M. , Prizio S. , Szymanowski J. E. S. , Sigmon G. E. , Burns P. C.
Published: May 2015

Uranyl vanadate sulfate clusters isolated from a mixture of water and ionic liquid present a structure intermediate between those typical of transition metal polyoxometalates and uranyl peroxide cage clusters.
Seeded on-surface supramolecular growth for large area conductive donor–acceptor assembly
Authors: Goudappagouda Goudappagouda , Chithiravel Sundaresan , Krishnamoorthy Kothandam , Gosavi Suresh W. , Santhosh Babu Sukumaran
Published: May 2015

A seeded, on-surface, supramolecular growth leads to large area conductive donor–acceptor assembly via evaporation-assisted growth from active termini of solution-formed sheaf-like seeds.
Recent advances in purely organic phosphorescent materials
Authors: Mukherjee Sanjoy , Thilagar Pakkirisamy
Published: May 2015

A review of the recent advancement in the development of organic materials with efficient phosphorescent emission features is presented.
Luminescence switching of a persistent room-temperature phosphorescent pure organic molecule in response to external stimuli
Authors: Xue Pengchong , Sun Jiabao , Chen Peng , Wang Panpan , Yao Boqi , Gong Peng , Zhang Zhenqi , Lu Ran
Published: May 2015

A metal- and heavy atom-free nonplanar organic molecule with persistent RTP was successfully fabricated and exhibited a multicolour phosphorescence-to-fluorescence switching property in response to mechanical force stimuli.
New annealing method to improve KD2PO4 crystal quality: learning from high temperature phase transition
Authors: Zhang Lisong , Xu Mingxia , Liu Baoan , Zhu Lili , Wang Bo , Zhou Hailiang , Liu Fafu , Sun Xun
Published: May 2015

A new annealing method was developed according to HTPT study, which improved the quality of DKDP crystals effectively.
Tuning the crystalline and mesophase structure of olefin block copolymer through self-nucleation and annealing treatments
Authors: Fan Jiashu , Zhang Qinglong , Feng Jiachun
Published: May 2015

Four temperature regimes for OBC self-nucleation and annealing were recognized for tuning the crystalline and phase structure of OBC.
Complex angular momentum theory of state-to-state integral cross sections: resonance effects in the F + HD → HF(v′ = 3) + D reaction
Authors: Sokolovski D. , Akhmatskaya E. , Echeverría-Arrondo C. , De Fazio D.
Published: May 2015

State-to-state reactive integral cross sections (ICSs) are often affected by quantum mechanical resonances, especially in the neighborhood of a reactive threshold.
A nucleus-coupled electron transfer mechanism for TiO2-catalyzed water splitting
Authors: Lucking Michael , Sun Yi-Yang , West Damien , Zhang Shengbai
Published: May 2015

A nucleus-coupled electron transfer mechanism with a clearly identified role of photoholes is proposed for the TiO2-catalyzed oxygen-evolution reaction.
Plasmons in supported size-selected silver nanoclusters
Authors: Lünskens Tobias , Heister Philipp , Thämer Martin , Walenta Constantin A. , Kartouzian Aras , Heiz Ulrich
Published: May 2015

s-SHG spectroscopy reveals the plasmonic beahviour of ultra-small silver clusters.
Local order and long range correlations in imidazolium halide ionic liquids: a combined molecular dynamics and XAS study
Authors: Migliorati Valentina , Serva Alessandra , Aquilanti Giuliana , Pascarelli Sakura , D'Angelo Paola
Published: May 2015

EXAFS spectroscopy and molecular dynamics simulations have been combined to unveil the effect of the cation and anion nature on the local order and long range interactions of imidazolium halide ionic liquids.
Anomalous doping effect in black phosphorene using first-principles calculations
Authors: Yu Weiyang , Zhu Zhili , Niu Chun-Yao , Li Chong , Cho Jun-Hyung , Jia Yu
Published: May 2015

Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements.
Conjugated polymer P3HT–Au hybrid nanostructures for enhancing photocatalytic activity
Authors: Jana Bikash , Bhattacharyya Santanu , Patra Amitava
Published: May 2015

Organic–inorganic hybrid nanostructures for designing new optical based materials for efficient photocatalysis.
Size-dependent electronic structure controls activity for ethanol electro-oxidation at Ptn/indium tin oxide (n = 1 to 14)
Authors: von Weber Alexander , Baxter Eric T. , Proch Sebastian , Kane Matthew D. , Rosenfelder Michael , White Henry S. , Anderson Scott L.
Published: May 2015

Activity of small Ptn clusters on ITO is strongly dependent on cluster size, and anti-correlated with the Pt 4d core level binding energy, demonstrating that electron-rich Pt clusters are required for high activity.
Unique properties of silver cations in solid-acid catalysis by zeolites and heteropolyacids
Authors: Ono Yoshio , Baba Toshihide
Published: May 2015

Reversible interconversion of Ag+and Ag0occurs in zeolite. Heterolytic dissociation of alkanes including methane and H2proceeds over Ag+-zeolite.
Organogold oligomers: exploiting iClick and aurophilic cluster formation to prepare solution stable Au4 repeating units
Authors: Yang Xi , Wang Shanshan , Ghiviriga Ion , Abboud Khalil A. , Veige Adam S.
Published: May 2015

Cluster formation via multiple gold–gold bonds provides sufficient thermodynamic driving force to overcome entropic penalties to link multiple units and create solution stable organogold oligomers.
Superior thermoelectric performance in PbTe–PbS pseudo-binary: extremely low thermal conductivity and modulated carrier concentration
Authors: Wu Di , Zhao Li-Dong , Tong Xiao , Li Wei , Wu Lijun , Tan Qing , Pei Yanling , Huang Li , Li Jing-Feng , Zhu Yimei , Kanatzidis Mercouri G. , He Jiaqing
Published: May 2015

Na+ diffuses and re-dissolves into matrix grains, resulting in carrier concentration modulation and thereby superior high temperature TE performances.
Lactic acid production from hydroxyacetone on dual metal/base heterogeneous catalytic systems
Authors: Albuquerque Elise M. , Borges Luiz E. P. , Fraga Marco A.
Published: May 2015

Oxidative aqueous-phase catalytic conversion of hydroxyacetone to lactic acid was investigated under mild and green reaction conditions.
Quantifying cell-induced matrix deformation in three dimensions based on imaging matrix fibers
Authors: Notbohm Jacob , Lesman Ayelet , Tirrell David A. , Ravichandran Guruswami
Published: May 2015

An experimental technique that images fibers of an extracellular matrix to quantify cell-induced deformations and microstructural changes in three dimensions.
Bubble pump: scalable strategy for in-plane liquid routing
Authors: Oskooei Ali , Günther Axel
Published: May 2015

We present an on-chip liquid routing technique intended for application in well-based microfluidic systems that require long-term active pumping at low to medium flowrates.
Arylsulfonamide derivatives of (aryloxy)ethylpiperidines as selective 5-HT7 receptor antagonists and their psychotropic properties
Authors: Zajdel Paweł , Canale Vittorio , Partyka Anna , Marciniec Krzysztof , Kurczab Rafał , Satała Grzegorz , Siwek Agata , Jastrzębska-Więsek Magdalena , Wesołowska Anna , Kos Tomasz , Popik Piotr , Bojarski Andrzej J.
Published: May 2015

A novel series of potent 5-HT7 receptor antagonist and their antidepressant, anxiolytic and pro-cognitive properties is described.
Alkylamino derivatives of N-benzylpyrazine-2-carboxamide: synthesis and antimycobacterial evaluation
Authors: Servusova-Vanaskova Barbora , Jandourek Ondrej , Paterova Pavla , Kordulakova Jana , Plevakova Magdalena , Kubicek Vladimir , Kucera Radim , Garaj Vladimir , Naesens Lieve , Kunes Jiri , Dolezal Martin , Zitko Jan
Published: May 2015

A series of alkylamino derivatives ofN-benzylpyrazine-2-carboxamide was designed, synthesized and assayedin vitrofor their antimycobacterial activity.
Industrial resin “INDION 130” modified with vanadyl cations as highly efficient heterogeneous catalyst for epoxidation of fatty compounds with TBHP as oxidant
Authors: Khatri Praveen K. , Aila Mounika , Porwal Jyoti , Kaul Savita , Jain Suman L.
Published: May 2015

Cation exchanger INDION 130 modified with vanadyl cations was found to be readily prepared and reusable and exhibited higher catalytic activity than the homogeneous oxo-vanadium catalyst for epoxidation of fatty compounds.
One-pot odorless thia-Michael reaction by copper ferrite nanoparticle-catalyzed reaction of elemental sulfur, aryl halides and electron-deficient alkenes
Authors: Gholinejad Mohammad , Firouzabadi Habib
Published: May 2015

One-pot CuFe2O4 catalyzed reaction of aryl halides or boronic acids with sulfur and electron-deficient alkenes for generation of sulfides.
PMMA functionalized boron nitride sheets as nanofillers
Authors: Cui Zhenhua , Martinez Andre P. , Adamson Douglas H.
Published: May 2015

Polymer functionalized boron nitride sheets is prepared by a grafting from method using controlled radical polymerization and used as a nanofiller for polymer composites, enhancing the mechanical properties of the composite.
Nanoscale structure and superhydrophobicity of sp2-bonded boron nitride aerogels
Authors: Pham Thang , Goldstein Anna P. , Lewicki James P. , Kucheyev Sergei O. , Wang Cheng , Russell Thomas P. , Worsley Marcus A. , Woo Leta , Mickelson William , Zettl Alex
Published: May 2015

This article studies the nanoscale structure of highly crystalline sp2-bonded boron nitride aerogels synthesized via carbothemic reduction from graphene aerogels, and its relationship to chemical and physical properties.
Synthesis of Co-based bimetallic nanocrystals with one-dimensional structure for selective control on syngas conversion
Authors: Ba Rongbin , Zhao Yonghui , Yu Lujing , Song Jianjun , Huang Shuangshuang , Zhong Liangshu , Sun Yuhan , Zhu Yan
Published: May 2015

Co-based bimetallic nanocrystals with a 1D structure are more effective for syngas conversion than the corresponding Co-based nanoparticles.
A-site-deficiency facilitated in situ growth of bimetallic Ni–Fe nano-alloys: a novel coking-tolerant fuel cell anode catalyst
Authors: Sun Yi-Fei , Li Jian-Hui , Cui Lin , Hua Bin , Cui Shao-Hua , Li Jian , Luo Jing-Li
Published: May 2015

Ni, Fe-doped A-site-deficient LaSrCrO3were fabricated with anin situexsolution of uniformly dispersed nano Ni, Fe and Ni–Fe alloy, which enhance the electrical conductivity greatly and promote the electrochemical performance with better coking resistance.
Synthesis of N-vinylindoles through copper catalyzed cyclization reaction of N-(2-alkynylphenyl)imine
Authors: Wang Zhi-Qiang , Zhang Xu , Yu Lin-Tao , Mao Wu-Tao , Chen Chang-Zhong , Xu Kun
Published: May 2015

A Cu(ii)-catalyzed cyclization reaction of N-(2-alkynylphenyl)imine to synthesize substituted N-vinylindoles is developed.
Aggregation of asphaltene model compounds using a porphyrin tethered to a carboxylic acid
Authors: Schulze Matthias , Lechner Marc P. , Stryker Jeffrey M. , Tykwinski Rik R.
Published: May 2015

Two model compounds are used in NMR spectroscopic studies to probe aggregation toward unraveling the mysteries of intermolecular interactions in asphaltenes, which are the heaviest portions of petroleum.
Deactivation of Ti and Zr half-metallocene complexes activated with B(C6F5)3: a case study in constructing DFT-based QSARs to predict unimolecular rate constants
Authors: Manz Thomas A.
Published: May 2015

A DFT-based QSAR was constructed to predict the deactivation pathways and rate constants for twenty-seven Ti and Zr half-metallocene complexes activated with B(C6F5)3.
An edge-decorated submicron reduced graphite oxide nanoflake and its composites with carbon nanotubes for transparent conducting films
Authors: Su Rui , Sun Wei Fu , Tian Cheng , Huang Wei Ming , Lin Shao Fen , Chen Dan Qing , Chen Guo Hua
Published: May 2015

We introduce a novel kind of submicron-sized reduced graphite oxide (μRGO) for the preparation of a transparent conducting film.
Effect of nanosecond-pulsed plasma on the structural modification of biomolecules
Authors: Park Ji Hoon , Kumar Naresh , Uhm Han Sup , Lee Weontae , Choi Eun Ha , Attri Pankaj
Published: May 2015

Nanosecond-pulsed plasma (NPP) action on biomolecules modification.
Two novel structures based on an organic ligand with two different coordination modes
Authors: Xiao Li-Na , Song Xiao-Jing , Fu Li-Wei , Hu Yang-Yang , Guo Hai-Yang , Cui Xiao-Bing , Jia Ming-Jun , Zhang Xiao , Xu Jia-Ning , Xu Ji-Qing
Published: May 2015

Two novel 3-D POMMOF structures containing both metal–organic frameworks and pure inorganic frameworks have been synthesized.
Studies of membrane fouling mechanisms involved in the micellar-enhanced ultrafiltration using blocking models
Authors: Zhang Wenxiang , Liang Wenzhong , Huang Guohe , Wei Jia , Ding Luhui , Jaffrin Michel Y.
Published: May 2015

Micellar-enhanced ultrafiltration (MEUF) is a promising technology to remove organic contaminants from wastewater.
High-performance proton exchange membranes for direct methanol fuel cells based on a SPEEK/polybenzoxazine crosslinked structure
Authors: Zhao Chunxia , He Da , Li Yuntao , Xiang Jianfei , Li Peng , Sue Hung-Jue
Published: May 2015

SPEEK/PBa crosslinked membranes with low methanol permeability and high selectivity were prepared as PEM for DMFC applications.
A low temperature bottom-up approach for the synthesis of few layered graphene nanosheets via C–C bond formation using a modified Ullmann reaction
Authors: Sawant Sandesh Y. , Somani Rajesh S. , Cho Moo Hwan , Bajaj Hari C.
Published: May 2015

A low temperature, single-pot, bottom-up approach for the synthesis of few layered graphene sheets using the modified Ullmann reaction is reported.
Ni-Ci oxygen evolution catalyst integrated BiVO4 photoanodes for solar induced water oxidation
Authors: Pilli Satyananda Kishore , Summers Kodi , Chidambaram Dev
Published: May 2015

Electrodeposition of a Ni-Ci oxygen evolution catalyst onto W-doped BiVO4 photoanodes enhances the solar water oxidation kinetics and durability.
Guanidine-functionalized Fe3O4 magnetic nanoparticles as basic recyclable catalysts for biodiesel production
Authors: Santos Evelyn C. S. , dos Santos Thiago C. , Guimarães Renato B. , Ishida Lina , Freitas Rafael S. , Ronconi Célia M.
Published: May 2015

Two organic superbases, 1,5,7-triazabicyclo[4,4,0]dec-5-ene (TBD) and 1,1,3,3-tetramethylguanidine (TMG), were anchored onto silica-coated and uncoated iron oxide nanoparticles, resulting in three recoverable basic nanocatalysts.
Magnetic ground state of nanosized β-Fe2O3and its remarkable electronic features
Authors: Malina Ondřej , Tuček Jiří , Jakubec Petr , Kašlík Josef , Medřík Ivo , Tokoro Hiroko , Yoshikiyo Marie , Namai Asuka , Ohkoshi Shin-ichi , Zbořil Radek
Published: May 2015

In this study, we report on structural, magnetic, and electric features of β-Fe2O3identifying its magnetic ground state and its potentiality in photoelectrochemical applications.
The Biginelli reaction under batch and continuous flow conditions: catalysis, mechanism and antitumoral activity
Authors: Silva Gabriel C. O. , Correa Jose R. , Rodrigues Marcelo O. , Alvim Haline G. O. , Guido Bruna C. , Gatto Claudia C. , Wanderley Kaline A. , Fioramonte Mariana , Gozzo Fabio C. , de Souza Rodrigo O. M. A. , Neto Brenno A. D.
Published: May 2015

Biginelli scaffolds have been synthesized using two new coordination polymer as catalysts under batch or continuous flow conditions. The mechanism of the reaction and the antitumoral activity of the obtained DHPMs were also evaluated.
Recent applications of intramolecular Diels–Alder reaction in total synthesis of natural products
Authors: Heravi Majid M. , Vavsari Vaezeh Fathi
Published: May 2015

Diels–Alder (D–A) reaction is undoubtedly the most powerful [4 + 2] cycloaddition reaction in organic synthesis.
Fine-tuning the LSPR response of gold nanorod–polyaniline core–shell nanoparticles with high photothermal efficiency for cancer cell ablation
Authors: Hou Hui , Chen Limei , He Haili , Chen Lizhen , Zhao Zhenlu , Jin Yongdong
Published: May 2015

Fine-tuning the LSPR response of Au nanorod–polyaniline core–shell nanoparticles can achieve high photothermal efficiency and stability for cancer cell ablation.
A polymer–(multifunctional single-drug) conjugate for combination therapy
Authors: Zhou Dongfang , He Shasha , Cong Yuwei , Xie Zhigang , Chen Xuesi , Jing Xiabin , Huang Yubin
Published: May 2015

A single-drug integrating three different drug functions (platinum, azidyl radical and DMC) and two types of therapies (chemotherapy and radiation therapy) was synthesized and attached onto a carrier to prepare a polymer–(multifunctional single-drug) conjugate.
Mechanically strong hybrid double network hydrogels with antifouling properties
Authors: Chen Hong , Chen Qiang , Hu Rundong , Wang Hua , Newby Bi-min Zhang , Chang Yung , Zheng Jie
Published: May 2015

The development of mechanically tough and biocompatible polymer hydrogels has great potential and promise for many applications.
Intracellular pH-induced fluorescence used to track nanoparticles in cells
Authors: Cheng F. R. , Chen Y. , Su T. , Cao H. , Li S. , Cao J. , He B. , Gu Z. W. , Luo X. L.
Published: May 2015

pH-induced fluorescence conversion of spiropyran in nanoparticles was used as a probe for intracellular tracing and pH-sensitive drug release.
Down-conversion monochromatic light-emitting diodes with the color determined by the active layer thickness and concentration of carbon dots
Authors: Sun Chun , Zhang Yu , Kalytchuk Sergii , Wang Yu , Zhang Xiaoyu , Gao Wenzhu , Zhao Jun , Cepe Klara , Zboril Radek , Yu William W. , Rogach Andrey L.
Published: May 2015

Monochrome LEDs and color graphical patterns were fabricated by changing the thickness and doping concentration of carbon dot layers.
Synthesis and analysis of novel analogues of dexrazoxane and its open-ring hydrolysis product for protection against anthracycline cardiotoxicity in vitro and in vivo
Authors: Jirkovská-Vávrová Anna , Roh Jaroslav , Lenčová-Popelová Olga , Jirkovský Eduard , Hrušková Kateřina , Potůčková-Macková Eliška , Jansová Hana , Hašková Pavlína , Martinková Pavla , Eisner Tomáš , Kratochvíl Marek , Šůs Jan , Macháček Miloslav , Vostatková-Tichotová Lucie , Geršl Vladimír , Kalinowski Danuta S. , Muller Mark T. , Richardson Des R. , Vávrová Kateřina , Štěrba Martin , Šimůnek Tomáš
Published: May 2015

Topoisomerase II beta, rather than (or along with) iron chelation, may be a promising target for cardioprotection.
The perturbation energy: A missing key to understand the “nobleness” of bulk gold
Authors: Alcántara Ortigoza Marisol , Stolbov Sergey
Published: May 2015

The nobleness of gold surfaces has been appreciated since long before the beginning of recorded history. Yet, the origin of this phenomenon remains open because the so far existing explanations either incorrectly imply that silver should be the noblest metal or would fail to predict the dissolution of Au in aqua regia. Here, based on our analyses of oxygen adsorption, we advance that bulk gold’s unique resistance to oxidation is traced to the large energy cost associated with the perturbation its surfaces undergo upon adsorption of highly electronegative species. This fact is related to the almost totally filled d-band of Au and relativistic effects, but does not imply that the strength of the adsorbate-Au bond is weak. The magnitude of the structural and charge-density perturbation energy upon adsorption of atomic oxygen—which is largest for Au—is assessed from first-principles calculations and confirmed via a multiple regression analysis of the binding energy of oxygen on metal surfaces.
Effects of radiative heat transfer on the turbulence structure in inert and reacting mixing layers
Authors: Ghosh Somnath , Friedrich Rainer
Published: May 2015

We use large-eddy simulation to study the interaction between turbulence and radiative heat transfer in low-speed inert and reacting plane temporal mixing layers. An explicit filtering scheme based on approximate deconvolution is applied to treat the closure problem arising from quadratic nonlinearities of the filtered transport equations. In the reacting case, the working fluid is a mixture of ideal gases where the low-speed stream consists of hydrogen and nitrogen and the high-speed stream consists of oxygen and nitrogen. Both streams are premixed in a way that the free-stream densities are the same and the stoichiometric mixture fraction is 0.3. The filtered heat release term is modelled using equilibrium chemistry. In the inert case, the low-speed stream consists of nitrogen at a temperature of 1000 K and the highspeed stream is pure water vapour of 2000 K, when radiation is turned off. Simulations assuming the gas mixtures as gray gases with artificially increased Planck mean absorption coefficients are performed in which the large-eddy simulation code and the radiation code PRISSMA are fully coupled. In both cases, radiative heat transfer is found to clearly affect fluctuations of thermodynamic variables, Reynolds stresses, and Reynolds stress budget terms like pressure-strain correlations. Source terms in the transport equation for the variance of temperature are used to explain the decrease of this variance in the reacting case and its increase in the inert case.
Evidence for Bolgiano-Obukhov scaling in rotating stratified turbulence using high-resolution direct numerical simulations
Authors: Rosenberg D. , Pouquet A. , Marino R. , Mininni P. D.
Published: May 2015

We report results on rotating stratified turbulence in the absence of forcing and with large-scale isotropic initial conditions using direct numerical simulations computed on grids of up to 40963 points. The Reynolds and Froude numbers are, respectively, equal to Re = 5.4 × 104 and Fr = 0.0242. The ratio of the Brunt-Väisälä to the inertial wave frequency, N/f, is taken to be equal to 4.95, a choice appropriate to model the dynamics of the southern abyssal ocean at mid latitudes. This gives a global buoyancy Reynolds number RB = ReFr2 ≈ 32, a value sufficient for some isotropy to be recovered in the small scales beyond the Ozmidov scale, but still moderate enough that the intermediate scales where waves are prevalent are well resolved. We concentrate on the large-scale dynamics, for which we find a spectrum compatible with the Bolgiano-Obukhov scaling. This scaling is also found for geostrophically balanced initial conditions on a run at a lower resolution and hence lower RB ≈ 4. Furthermore, we confirm that the Froude number based on a typical vertical length scale is of order unity, with strong gradients in the vertical. Two characteristic scales emerge from this computation and are identified from sharp variations in the spectral distribution of either total energy or helicity. A spectral break is also observed at a scale at which the partition of energy between the kinetic and potential modes changes abruptly, and beyond which a Kolmogorov-like spectrum recovers. Large slanted layers are ubiquitous in the flow, in the velocity and temperature fields, with local overturning events indicated by small local Richardson numbers and strong localized vortex tangles . Finally, a small large-scale enhancement of energy directly attributable to the effect of rotation is also observed.
Oxygen transport properties estimation by classical trajectory–direct simulation Monte Carlo
Authors: Bruno Domenico , Frezzotti Aldo , Ghiroldi Gian Pietro
Published: May 2015

Coupling direct simulation Monte Carlo (DSMC) simulations with classical trajectory calculations is a powerful tool to improve predictive capabilities of computational dilute gas dynamics. The considerable increase in computational effort outlined in early applications of the method can be compensated by running simulations on massively parallel computers. In particular, Graphics Processing Unit acceleration has been found quite effective in reducing computing time of classical trajectory (CT)-DSMC simulations. The aim of the present work is to study dilute molecular oxygen flows by modeling binary collisions, in the rigid rotor approximation, through an accurate Potential Energy Surface (PES), obtained by molecular beams scattering. The PES accuracy is assessed by calculating molecular oxygen transport properties by different equilibrium and non-equilibrium CT-DSMC based simulations that provide close values of the transport properties. Comparisons with available experimental data are presented and discussed in the temperature range 300–900 K, where vibrational degrees of freedom are expected to play a limited (but not always negligible) role.
Discrete space charge affected field emission: Flat and hemisphere emitters
Authors: Jensen Kevin L. , Shiffler Donald A. , Rittersdorf Ian M. , Lebowitz Joel L. , Harris John R. , Lau Y. Y. , Petillo John J. , Tang Wilkin , Luginsland John W.
Published: May 2015

Models of space-charge affected thermal-field emission from protrusions, able to incorporate the effects of both surface roughness and elongated field emitter structures in beam optics codes, are desirable but difficult. The models proposed here treat the meso-scale diode region separate from the micro-scale regions characteristic of the emission sites. The consequences of discrete emission events are given for both one-dimensional (sheets of charge) and three dimensional (rings of charge) models: in the former, results converge to steady state conditions found by theory (e.g., Rokhlenko et al. [J. Appl. Phys. 107, 014904 (2010)]) but show oscillatory structure as they do. Surface roughness or geometric features are handled using a ring of charge model, from which the image charges are found and used to modify the apex field and emitted current. The roughness model is shown to have additional constraints related to the discrete nature of electron charge. The ability of a unit cell model to treat field emitter structures and incorporate surface roughness effects inside a beam optics code is assessed.
Stratified thin-film flow in a rheometer
Authors: Jacobi I. , Wexler J. S. , Samaha M. A. , Shang J. K. , Rosenberg B. J. , Hultmark M. , Stone H. A.
Published: May 2015

When two immiscible layered fluids are present in a rheometer, interfacial distortions driven by the centripetal pressure gradient can modify torque measurements and induce dewetting. In particular, we examine the steady-state interface shape of a thin film coating a stationary substrate beneath a second immiscible fluid that is driven by a rotating parallel-plate or cone. An asymptotic analysis of the interfacial distortion for the parallel-plate flow is compared with numerical solutions for both the parallel-plate and cone and plate configurations. We develop asymptotic criteria for dewetting of the thin film as a function of fluid and flow properties, and show that significant interfacial distortion and dewetting can occur due to secondary flow effects even at low Reynolds numbers. The distortion of the interface can result in increased or decreased torque measurements depending on the viscosity and density ratios between the two fluid layers. We relate these effects to recent experimental studies on liquid-infused rough media and discuss the stabilizing effect of surface microstructure.
Improved x-ray detection and particle identification with avalanche photodiodes
Authors: Diepold Marc , Fernandes Luis M. P. , Machado Jorge , Amaro Pedro , Abdou-Ahmed Marwan , Amaro Fernando D. , Antognini Aldo , Biraben François , Chen Tzu-Ling , Covita Daniel S. , Dax Andreas J. , Franke Beatrice , Galtier Sandrine , Gouvea Andrea L. , Götzfried Johannes , Graf Thomas , Hänsch Theodor W. , Hildebrandt Malte , Indelicato Paul , Julien Lucile , Kirch Klaus , Knecht Andreas , Kottmann Franz , Krauth Julian J. , Liu Yi-Wei , Monteiro Cristina M. B. , Mulhauser Françoise , Naar Boris , Nebel Tobias , Nez François , Santos José Paulo , dos Santos Joaquim M. F. , Schuhmann Karsten , Szabo Csilla I. , Taqqu David , Veloso João F. C. A. , Voss Andreas , Weichelt Birgit , Pohl Randolf
Published: May 2015

Avalanche photodiodes are commonly used as detectors for low energy x-rays. In this work, we report on a fitting technique used to account for different detector responses resulting from photoabsorption in the various avalanche photodiode layers. The use of this technique results in an improvement of the energy resolution at 8.2 keV by up to a factor of 2 and corrects the timing information by up to 25 ns to account for space dependent electron drift time. In addition, this waveform analysis is used for particle identification, e.g., to distinguish between x-rays and MeV electrons in our experiment.
Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics
Authors: Lei Huan , Mundy Christopher J. , Schenter Gregory K. , Voulgarakis Nikolaos K.
Published: May 2015

Thermal fluctuation and hydrophobicity are two hallmarks of fluid hydrodynamics on the nano-scale. It is a challenge to consistently couple the small length and time scale phenomena associated with molecular interaction with larger scale phenomena. The development of this consistency is the essence of mesoscale science. In this study, we use a nanoscale fluid model based on smoothed dissipative particle dynamics that accounts for the phenomena associated with density fluctuations and hydrophobicity. We show consistency in the fluctuation spectrum across scales. In doing so, it is necessary to account for finite fluid particle size. Furthermore, we demonstrate that the present model can capture the void probability and solvation free energy of nonpolar hard particles of different sizes. The present fluid model is well suited for an understanding of emergent phenomena in nano-scale fluid systems.
Practical thermodynamics of Yukawa systems at strong coupling
Authors: Khrapak Sergey A. , Kryuchkov Nikita P. , Yurchenko Stanislav O. , Thomas Hubertus M.
Published: May 2015

Simple practical approach to estimate thermodynamic properties of strongly coupled Yukawa systems, in both fluid and solid phases, is presented. The accuracy of the approach is tested by extensive comparison with direct computer simulation results (for fluids and solids) and the recently proposed shortest-graph method (for solids). Possible applications to other systems of softly repulsive particles are briefly discussed.
Fractional charge and spin errors in self-consistent Green’s function theory
Authors: Phillips Jordan J. , Kananenka Alexei A. , Zgid Dominika
Published: May 2015

We examine fractional charge and spin errors in self-consistent Green’s function theory within a second-order approximation (GF2). For GF2, it is known that the summation of diagrams resulting from the self-consistent solution of the Dyson equation removes the divergences pathological to second-order Møller-Plesset (MP2) theory for strong correlations. In the language often used in density functional theory contexts, this means GF2 has a greatly reduced fractional spin error relative to MP2. The natural question then is what effect, if any, does the Dyson summation have on the fractional charge error in GF2? To this end, we generalize our previous implementation of GF2 to open-shell systems and analyze its fractional spin and charge errors. We find that like MP2, GF2 possesses only a very small fractional charge error, and consequently minimal many electron self-interaction error. This shows that GF2 improves on the critical failings of MP2, but without altering the positive features that make it desirable. Furthermore, we find that GF2 has both less fractional charge and fractional spin errors than typical hybrid density functionals as well as random phase approximation with exchange.
Optical constants of Cu(In, Ga)Se2 for arbitrary Cu and Ga compositions
Authors: Minoura Shota , Maekawa Takuji , Kodera Keita , Nakane Akihiro , Niki Shigeru , Fujiwara Hiroyuki
Published: May 2015

The optical constants of Cu(In, Ga)Se2 (CIGS)-based polycrystalline layers with different Cu and Ga compositions are parameterized completely up to a photon energy of 6.5 eV assuming several Tauc-Lorentz transition peaks. Based on the modeled optical constants, we establish the calculation procedure for the CIGS optical constants in a two-dimensional compositional space of (Cu, Ga) by taking the composition-induced shift of the critical point energies into account. In particular, we find that the variation of the CIGS optical constants with the Cu composition can be modeled quite simply by a spectral-averaging method in which the dielectric function of the target Cu composition is estimated as a weighted average of the dielectric functions with higher and lower Cu compositions. To express the effect of the Ga composition, on the other hand, an energy shift model reported earlier is adopted. Our model is appropriate for a wide variety of CIGS-based materials having different Cu and Ga compositions, although the modeling error increases slightly at lower Cu compositions [Cu/(In + Ga) < 0.69]. From our model, the dielectric function, refractive index, extinction coefficient, and absorption coefficient for the arbitrary CIGS composition can readily be obtained. The optical database developed in this study is applied further for spectroscopic ellipsometry analyses of CIGS layers fabricated by single and multi-stage coevaporation processes. We demonstrate that the compositional and structural characterizations of the CIGS-based layers can be performed from established analysis methods.
Integral cross sections for electron impact excitation of vibrational and electronic states in phenol
Authors: Neves R. F. C. , Jones D. B. , Lopes M. C. A. , Blanco F. , García G. , Ratnavelu K. , Brunger M. J.
Published: May 2015

We report on measurements of integral cross sections (ICSs) for electron impact excitation of a series of composite vibrational modes and electronic-states in phenol, where the energy range of those experiments was 15–250 eV. There are currently no other results against which we can directly compare those measured data. We also report results from our independent atom model with screened additivity rule correction computations, namely, for the inelastic ICS (all discrete electronic states and neutral dissociation) and the total ionisation ICS. In addition, for the relevant dipole-allowed excited electronic states, we also report f-scaled Born-level and energy-corrected and f-scaled Born-level (BEf-scaled) ICS. Where possible, our measured and calculated ICSs are compared against one another with the general level of accord between them being satisfactory to within the measurement uncertainties.