bluuebunny/crossref_metadata_2025 huggingface dataset:
Back to Normal! Gaussianizing posterior distributions for cosmological probes
Authors: Schuhmann Robert L. , Joachimi Benjamin , Peiris Hiranya V.
Published: July 2015

We present a method to map multivariate non-Gaussian posterior probability densities into Gaussian ones via nonlinear Box-Cox transformations, and generalizations thereof. This is analogous to the search for normal parameters in the CMB, but can in principle be applied to any probability density that is continuous and unimodal. The search for the optimally Gaussianizing transformation amongst the Box-Cox family is performed via a maximum likelihood formalism. We can judge the quality of the found transformationa posteriori: qualitatively via statistical tests of Gaussianity, and more illustratively by how well it reproduces the credible regions. The method permits an analytical reconstruction of the posterior from a sample,e.g.a Markov chain, and simplifies the subsequent joint analysis with other experiments. Furthermore, it permits the characterization of a non-Gaussian posterior in a compact and efficient way. The expression for the non-Gaussian posterior can be employed to find analytic formulae for the Bayesian evidence, and consequently be used for model comparison.
Assessing Model Fit in Latent Class Analysis When Asymptotics Do Not Hold
Authors: van Kollenburg Geert H. , Mulder Joris , Vermunt Jeroen K.
Published: July 2015

The application of latent class (LC) analysis involves evaluating the LC model using goodness-of-fit statistics. To assess the misfit of a specified model, say with the Pearson chi-squared statistic, a p-value can be obtained using an asymptotic reference distribution. However, asymptotic p-values are not valid when the sample size is not large and/or the analyzed contingency table is sparse. Another problem is that for various other conceivable global and local fit measures, asymptotic distributions are not readily available. An alternative way to obtain the p-value for the statistic of interest is by constructing its empirical reference distribution using resampling techniques such as the parametric bootstrap or the posterior predictive check (PPC). In the current paper, we show how to apply the parametric bootstrap and two versions of the PPC to obtain empirical p-values for a number of commonly used global and local fit statistics within the context of LC analysis. The main difference between the PPC using test statistics and the parametric bootstrap is that the former takes into account parameter uncertainty. The PPC using discrepancies has the advantage that it is computationally much less intensive than the other two resampling methods. In a Monte Carlo study we evaluated Type I error rates and power of these resampling methods when used for global and local goodness-of-fit testing in LC analysis. Results show that both the bootstrap and the PPC using test statistics are generally good alternatives to asymptotic p-values and can also be used when (asymptotic) distributions are not known. Nominal Type I error rates were not met when sample size was small and the contingency table has many cells. Overall the PPC using test statistics was somewhat more conservative than the parametric bootstrap. We have also replicated previous research suggesting that the Pearson χ2statistic should in many cases be preferred over the likelihood-ratio G2statistic. Power to reject a model for which the number of LCs was one less than in the population was very high, unless sample size was small. When the contingency tables are very sparse, the total bivariate residual (TBVR) statistic, which is based on bivariate relationships, still had very high power, signifying its usefulness in assessing model fit.
Palladium–platinum core-shell icosahedra with substantially enhanced activity and durability towards oxygen reduction
Authors: Wang Xue , Choi Sang-Il , Roling Luke T. , Luo Ming , Ma Cheng , Zhang Lei , Chi Miaofang , Liu Jingyue , Xie Zhaoxiong , Herron Jeffrey A. , Mavrikakis Manos , Xia Younan
Published: July 2015

Conformal deposition of platinum as ultrathin shells on facet-controlled palladium nanocrystals offers a great opportunity to enhance the catalytic performance while reducing its loading. Here we report such a system based on palladium icosahedra. Owing to lateral confinement imposed by twin boundaries and thus vertical relaxation only, the platinum overlayers evolve into a corrugated structure under compressive strain. For the core-shell nanocrystals with an average of 2.7 platinum overlayers, their specific and platinum mass activities towards oxygen reduction are enhanced by eight- and sevenfold, respectively, relative to a commercial catalyst. Density functional theory calculations indicate that the enhancement can be attributed to the weakened binding of hydroxyl to the compressed platinum surface supported on palladium. After 10,000 testing cycles, the mass activity of the core-shell nanocrystals is still four times higher than the commercial catalyst. These results demonstrate an effective approach to the development of electrocatalysts with greatly enhanced activity and durability.
A new class of chiral materials hosting magnetic skyrmions beyond room temperature
Authors: Tokunaga Y. , Yu X. Z. , White J. S. , Rønnow H. M. , Morikawa D. , Taguchi Y. , Tokura Y.
Published: July 2015

Skyrmions, topologically protected vortex-like nanometric spin textures in magnets, have been attracting increasing attention for emergent electromagnetic responses and possible technological applications for spintronics. In particular, metallic magnets with chiral and cubic/tetragonal crystal structure may have high potential to host skyrmions that can be driven by low electrical current excitation. However, experimental observations of skyrmions have been limited to below room temperature for the metallic chiral magnets, specifically for the MnSi-type B20 compounds. Towards technological applications, transcending this limitation is crucial. Here we demonstrate the formation of skyrmions with unique spin helicity both at and above room temperature in a family of cubic chiral magnets: β-Mn-type Co-Zn-Mn alloys with a different chiral space group from that of B20 compounds. Lorentz transmission electron microscopy, magnetization and small-angle neutron scattering measurements unambiguously reveal formation of a skyrmion crystal under application of a magnetic field in both thin-plate and bulk forms.
Mechanistic insights into metal ion activation and operator recognition by the ferric uptake regulator
Authors: Deng Zengqin , Wang Qing , Liu Zhao , Zhang Manfeng , Machado Ana Carolina Dantas , Chiu Tsu-Pei , Feng Chong , Zhang Qi , Yu Lin , Qi Lei , Zheng Jiangge , Wang Xu , Huo XinMei , Qi Xiaoxuan , Li Xiaorong , Wu Wei , Rohs Remo , Li Ying , Chen Zhongzhou
Published: July 2015

Ferric uptake regulator (Fur) plays a key role in the iron homeostasis of prokaryotes, such as bacterial pathogens, but the molecular mechanisms and structural basis of Fur–DNA binding remain incompletely understood. Here, we report high-resolution structures of Magnetospirillum gryphiswaldense MSR-1 Fur in four different states: apo-Fur, holo-Fur, the Fur–feoAB1 operator complex and the Fur–Pseudomonas aeruginosa Fur box complex. Apo-Fur is a transition metal ion-independent dimer whose binding induces profound conformational changes and confers DNA-binding ability. Structural characterization, mutagenesis, biochemistry and in vivo data reveal that Fur recognizes DNA by using a combination of base readout through direct contacts in the major groove and shape readout through recognition of the minor-groove electrostatic potential by lysine. The resulting conformational plasticity enables Fur binding to diverse substrates. Our results provide insights into metal ion activation and substrate recognition by Fur that suggest pathways to engineer magnetotactic bacteria and antipathogenic drugs.
The sexually driven epidemic in youths in China’s southwestern border region was caused by dynamic emerging multiple recombinant HIV-1 strains
Authors: Wei Huamian , Xing Hui , Hsi Jenny H. , Jia Manhong , Feng Yi , Duan Song , He Cui , Yao Shitang , Ruan Yuhua , He Xiang , Liao Lingjie , Ma Yanling , Huang Yunda , Lu Lin , Shao Yiming
Published: July 2015

Dehong prefecture, Yunnan province on China’s southwestern border was the gateway of the country’s AIDS epidemic. Studies on HIV-1 molecular epidemiology will provide key information on virus transmission dynamics and help to inform HIV prevention strategies. HIV-1 infected youths (age 16–25 years) diagnosed in the continuous 3 months in 2009 to 2012 were enrolled. By means of phylogenetic and statistical analyses, It was showed that two thirds (133/205) of youths in Dehong, of which 74.1% were infected sexually, were infected by uncharacterized recombinant HIV-1 strains. Among them about 59.4% (79/131) were unique recombinant forms (URFs) and 40.6% (54/131) formed 11 transmission clusters, termed potential circulating recombinant forms (pCRFs). The emergence of recombinants was statistically significant related with people of low education, residents outside the capital city of Dehong and being Myanmar residents. It was the first report with ongoing HIV-1 recombinant strains in a sexually driven epidemic area in China. Great efforts should be put on reducing multiple risk exposures behavior in local young people, containing the spread of pCRFs to other regions and preventing the URFs from evolving into future CRFs. Collaborative prevention across border is needed to better control the local AIDS epidemic.
Multiple scale model for cell migration in monolayers: Elastic mismatch between cells enhances motility
Authors: Palmieri Benoit , Bresler Yony , Wirtz Denis , Grant Martin
Published: July 2015

We propose a multiscale model for monolayer of motile cells that comprise normal and cancer cells. In the model, the two types of cells have identical properties except for their elasticity; cancer cells are softer and normal cells are stiffer. The goal is to isolate the role of elasticity mismatch on the migration potential of cancer cells in the absence of other contributions that are present in real cells. The methodology is based on a phase-field description where each cell is modeled as a highly-deformable self-propelled droplet. We simulated two types of nearly confluent monolayers. One contains a single cancer cell in a layer of normal cells and the other contains normal cells only. The simulation results demonstrate that elasticity mismatch alone is sufficient to increase the motility of the cancer cell significantly. Further, the trajectory of the cancer cell is decorated by several speed “bursts” where the cancer cell quickly relaxes from a largely deformed shape and consequently increases its translational motion. The increased motility and the amplitude and frequency of the bursts are in qualitative agreement with recent experiments.
Tuning the isoelectric point of graphene by electrochemical functionalization
Authors: Zuccaro Laura , Krieg Janina , Desideri Alessandro , Kern Klaus , Balasubramanian Kannan
Published: July 2015

The ability to control the charge-potential landscape at solid-liquid interfaces is pivotal to engineer novel devices for applications in sensing, catalysis and energy conversion. The isoelectric point (pI)/point of zero charge (pzc) of graphene plays a key role in a number of physico-chemical phenomena occurring at the graphene-liquid interface. Supported by theory, we present here a methodology to identify the pI/pzc of (functionalized) graphene, which also allows for estimating the nature and extent of ion adsorption. The pI of bare graphene (as-prepared, chemical vapor deposition (CVD)-grown) is found to be less than 3.3, which we can continuously modify up to 7.5 by non-covalent electrochemical attachment of aromatic amino groups, preserving the favorable electronic properties of graphene throughout. Modelling all the observed results with detailed theory, we also show that specific adsorption of ions and the substrate play only an ancillary role in our capability to tune the pI of graphene.
Lack of an Association between the SDF-1 rs1801157 Polymorphism and Coronary Heart Disease: A Meta-Analysis
Authors: Wu Nan , Zhang Xiaowen , Jia Pengyu , Jia Dalin
Published: July 2015

Recent studies have shown that the single-nucleotide polymorphism (SNP) rs1801157 in the stromal cell-derived factor (SDF)-1 gene is associated with susceptibility to coronary heart disease (CHD). However, published studies have shown inconsistent results. Therefore, a meta-analysis was carried out to evaluate the association between rs1801157 and CHD in the literature. A systematic literature search was performed using the PubMed, Web of Science, Cochrane Library, Chinese National Knowledge Infrastructure and Chinese Wan Fang databases. Heterogeneity and publication bias were also evaluated. Seven eligible studies that involved 4656 cases and 2654 controls were finally included in this meta-analysis. Overall, the results showed that the rs1801157 polymorphism was not statistically associated with the risk of CHD under all genetic models but that rs1801157 was associated with decreased susceptibility to myocardial infarction (MI) in subgroup analyses. Moreover, no association was found between rs1801157 and the susceptibility to CHD in either Caucasians or Asians. In conclusion, our meta-analysis demonstrated that the rs1801157 polymorphism is not associated with the susceptibility to CHD but may be associated with a decreased risk of MI. However, further large-scale, case-control studies with rigorous designs should be conducted to confirm these conclusions.
Recent progress in the fundamental understanding of hydrophilic interaction chromatography (HILIC)
Authors: Guo Yong
Published: July 2015

With the exponential growth in the application of the HILIC technique, there has been a significant progress in understanding the fundamental aspects of hydrophilic interaction chromatography.
Carboxy-terminated immuno-SERS tags overcome non-specific aggregation for the robust detection and localization of organic media in artworks
Authors: Perets E. A. , Indrasekara A. S. D. S. , Kurmis A. , Atlasevich N. , Fabris L. , Arslanoglu J.
Published: July 2015

Surface-enhanced Raman scattering (SERS) nano-tags with a carboxy-terminated PEG surface coating overcome non-specific aggregation when applied for the immunological detection and localization of proteinaceous binding media in art samples.
Copper-catalyzed C–C bond-forming transformation of CO2to alcohol oxidation level: selective synthesis of homoallylic alcohols from allenes, CO2, and hydrosilanes
Authors: Tani Yosuke , Kuga Kazunari , Fujihara Tetsuaki , Terao Jun , Tsuji Yasushi
Published: July 2015

Title transformation has been disclosed wherein CO2is chemoselectively reduced to the alcohol oxidation level to provide homoallylic alcohols, with esters or other reducible functionalities on the allenes being intact.
Magnetic susceptibility as a direct measure of oxidation state in LiFePO4 batteries and cyclic water gas shift reactors
Authors: Kadyk Thomas , Eikerling Michael
Published: July 2015

Correlating the magnetic susceptibility to the oxidation state of the porous active mass in a chemical or electrochemical reactor.
Achieving overall water splitting using titanium dioxide-based photocatalysts of different phases
Authors: Li Rengui , Weng Yuxiang , Zhou Xin , Wang Xiuli , Mi Yang , Chong Ruifeng , Han Hongxian , Li Can
Published: July 2015

Photocatalytic overall water splitting on TiO2-based photocatalysts is determined by both thermodynamics and kinetics simultaneously.
Data quality through a web-based QA/QC system: implementation for atmospheric mercury data from the global mercury observation system
Authors: D'Amore Francesco , Bencardino Mariantonia , Cinnirella Sergio , Sprovieri Francesca , Pirrone Nicola
Published: July 2015

The overall goal of the on-going Global Mercury Observation System (GMOS) project is to develop a coordinated global monitoring network for mercury, including ground-based, high altitude and sea level stations.
Single occupancy spectroelectrochemistry of freely diffusing flavin mononucleotide in zero-dimensional nanophotonic structures
Authors: Zaino Lawrence P. , Grismer Dane A. , Han Donghoon , Crouch Garrison M. , Bohn Paul W.
Published: July 2015

Zero-mode waveguides (ZMW) have the potential to be powerful confinement tools for studying electron transfer dynamics at single molecule occupancy conditions. Flavin mononucleotide contains an isoalloxazine chromophore, which is fluorescent in the oxidized state (FMN) while the reduced state (FMNH2) exhibits dramatically lower light emission, i.e. a dark-state. This allows fluorescence emission to report the redox state of single FMN molecules, an observation that has been used previously to study single electron transfer events in surface-immobilized flavins and flavoenzymes, e.g. sarcosine oxidase, by direct wide-field imaging of ZMW arrays. Single molecule electron transfer dynamics have now been extended to the study of freely diffusing molecules using fluorescence measurements of Au ZMWs under single occupancy conditions. The Au in the ZMW serves both as an optical cladding layer and as the working electrode for potential control, thereby accessing single molecule electron transfer dynamics at μM concentrations. Consistent with expectations, the probability of observing single reduced molecules increases as the potential is scanned negative, Eappl < Eeq, and the probability of observing emitting oxidized molecules increases at Eappl > Eeq. Different single molecules exhibit different electron transfer properties as reflected in the position of Eeq and the distribution of Eeq among a population of FMN molecules. Two types of actively-controlled electroluminescence experiments were used: chronofluorometry experiments, in which the potential is alternately stepped between oxidizing and reducing potentials, and cyclic potential sweep fluorescence experiments, analogous to cyclic voltammetry, these latter experiments exhibiting a dramatic scan rate dependence with the slowest scan rates showing distinct intermediate states that are stable over a range of potentials. These states are assigned to flavosemiquinone species that are stabilized in the special environment of the ZMW nanopore.
Carbon dioxide uptake from natural gas by binary ionic liquid–water mixtures
Authors: Anderson Kris , Atkins Martin P. , Estager Julien , Kuah Yongcheun , Ng Shieling , Oliferenko Alexander A. , Plechkova Natalia V. , Puga Alberto V. , Seddon Kenneth R. , Wassell David F.
Published: July 2015

Carbon dioxide solubility in a set of carboxylate ionic liquids formulated with stoicheiometric amounts of water is found to be significantly higher than for other ionic liquid systems previously reported.
Highly efficient and stable peracid for rapid and selective oxidation of aliphatic amines to oximes
Authors: Patil Vilas V. , Gayakwad Eknath M. , Shankarling Ganapati S.
Published: July 2015

A novel, transition-metal free, rapid approach for selective oxidation of aliphatic and benzylic amines to oximes is described.
Light absorption and hole-transport properties of copper corroles: from aggregates to a liquid crystal mesophase
Authors: Gao Di , Andeme Edzang Judicaelle , Diallo Abdou Karim , Dutronc Thibault , Balaban Teodor Silviu , Videlot-Ackermann Christine , Terazzi Emmanuel , Canard Gabriel
Published: July 2015

A room temperature corrole-based liquid crystal phase is described, fully characterized and compared to assemblies produced by simpler corrole derivatives.
Solution behaviour of a polymer with polyoxometalate inorganic molecular clusters in its main chain
Authors: Haso Fadi , Wang Ruixin , He Jiazhi , Luo Jiancheng , Eghtesadi Seyed Ali , Peng Zhonghua , Liu Tianbo
Published: July 2015

A polymer containing polyoxometalates in its main chain exists as a thin rod in a good solvent. The addition of a poor solvent induces the formation of hollow cylinders through counterion mediated attraction.
A ratiometric fluorescent probe for rapid, sensitive and selective detection of sulfur dioxide with large Stokes shifts by single wavelength excitation
Authors: Liu Xingjiang , Yang Qinwei , Chen Wenqiang , Mo Lingna , Chen Song , Kang Jiang , Song Xiangzhi
Published: July 2015

A ratiometric fluorescent probe was developed for rapid, sensitive and selective detection of SO32− with large Stokes shifts. Imaging intracellular SO32− was successfully demonstrated in living HNE-2 cells.
Influence of receptor flexibility on intramolecular H-bonding interactions
Authors: Sun Hongmei , Guo Kai , Gan Haifeng , Li Xin , Hunter Christopher A.
Published: July 2015

Atropisomers of a series of zinc tetraphenyl porphyrins were synthesized and used as supramolecular receptors.
Formation and aromatization of strained bicyclic pyrazolidines via tandem reaction of alkyl 2-aroyl-1-chlorocyclopropanecarboxylates with acylhydrazones
Authors: Huang Zhimei , Hu Junhao , Gong Yuefa
Published: July 2015

The formation and aromatization of strained bicyclic pyrazolidines.
Correction: Synthesis of 2-deoxy-2,2-difluoro-α-maltosyl fluoride and its X-ray structure in complex with Streptomyces coelicolor GlgEI-V279S
Authors: Thanna Sandeep , Lindenberger Jared J. , Gaitonde Vishwanath V. , Ronning Donald R. , Sucheck Steven J.
Published: July 2015

Correction for ‘Synthesis of 2-deoxy-2,2-difluoro-α-maltosyl fluoride and its X-ray structure in complex with Streptomyces coelicolor GlgEI-V279S’ by Sandeep Thanna et al., Org. Biomol. Chem., 2015, DOI: 10.1039/c5ob00867k.
DFT and TD-DFT studies of electronic structures and one-electron excitation states of a cyanide-bridged molecular square complex
Authors: Kitagawa Yasutaka , Asaoka Mizuki , Miyagi Koji , Matsui Toru , Nihei Masayuki , Oshio Hiroshi , Okumura Mitsutaka , Nakano Masayoshi
Published: July 2015

The electronic structures and physical properties of [Co2Fe2(CN)6(tp*)2(dtbbpy)4](PF6)2·2MeOH are investigated by DFT and TD-DFT calculations.
Phosphonium-based tetrakis dibenzoylmethane Eu(iii) and Sm(iii) complexes: synthesis, crystal structure and photoluminescence properties in a weakly coordinating phosphonium ionic liquid
Authors: Malba C. M. , Enrichi F. , Facchin M. , Demitri N. , Plaisier J. R. , Natile M. M. , Selva M. , Riello P. , Perosa A. , Benedetti A.
Published: July 2015

Luminescent anionic β-diketonate complexes of formula [P8,8,8,1][Ln(dbm)4], (Ln = Eu3+and Sm3+, [P8,8,8,1] = trioctylmethylphosphonium and dbm = 1,3-diphenylpropane-1,3-dione) were synthesized, characterized and their photoluminescence properties studied.
A facile template-free synthesis of pH-responsive polyelectrolyte/amorphous TiO2 composite hollow microcapsules for photocatalysis
Authors: Bang Ki-Tae , Lim Hyung-Seok , Park Seong-Jin , Suh Kyung-Do
Published: July 2015

This paper presents a novel, facile method for fabricating pH-responsive inorganic/organic composite microspheres with hollow structures in the absence of a step for the removal of the core.
A room temperature volatile organic compound sensor with enhanced performance, fast response and recovery based on N-doped graphene quantum dots and poly(3,4-ethylenedioxythiophene)–poly(styrenesulfonate) nanocomposite
Authors: Gavgani Jaber Nasrollah , Dehsari Hamed Sharifi , Hasani Amirhossein , Mahyari Mojtaba , Shalamzari Elham Khodabakhshi , Salehi Alireza , Taromi Farmarz Afshar
Published: July 2015

A highly efficient VOC sensor based on N-doped graphene quantum dots (N-GQDs)/poly(3,4-ethylenedioxythiophene)–poly(styrenesulfonate) (PEDOT–PSS) was fabricated at room temperature.
Facile synthesis of nickel–cobalt sulfide/reduced graphene oxide hybrid with enhanced capacitive performance
Authors: Cai Xiaoqing , Shen Xiaoping , Ma Lianbo , Ji Zhenyuan , kong Lirong
Published: July 2015

A facile one-pot refluxing method was developed to prepare nickel–cobalt sulfide/reduced graphene oxide (RGO) hybrids. The as-synthesized NiCo2S4/RGO hybrids as electrode materials for supercapacitors exhibit excellent electrochemical performance.
A versatile strategy for synthesis of hyperbranched polymers with commercially available methacrylate inimer
Authors: Yang Hongjun , Bai Tao , Xue Xiaoqiang , Huang Wenyan , Chen Jianhai , Qian Xiaolei , Zhang Guangzhao , Jiang Bibiao
Published: July 2015

This work reported a facile strategy to synthesize hyperbranched polymers by simply using a commercially available hydroxyl-substituted methacrylate, which can be applied to not only the SCVP of vinyl monomers, but also to the SCROP of cyclic esters.
Capillary isotachophoresis for separation of silver nanoparticles according to size
Authors: Praus Petr , Turicová Martina , Suchomel Petr , Kvítek Libor
Published: July 2015

Capillary isotachophoresis was used for the separation of Ag nanoparticles stabilized by gelatin according to their size.
Resonance Rayleigh scattering detection of heparin with concanavalin A
Authors: Yan Shuguang , Tang Yurong , Yu Mengling
Published: July 2015

Stepwise macromolecular interactions observed between conA and heparin, which are accompanied by RRS changes.
Correction: Supramolecularly engineered phospholipids constructed by nucleobase molecular recognition: upgraded generation of phospholipids for drug delivery
Authors: Wang Dali , Tu Chunlai , Su Yue , Zhang Chuan , Greiser Udo , Zhu Xinyuan , Yan Deyue , Wang Wenxin
Published: July 2015

Correction for ‘Supramolecularly engineered phospholipids constructed by nucleobase molecular recognition: upgraded generation of phospholipids for drug delivery’ by Dali Wang et al., Chem. Sci., 2015, 6, 3775–3787.
Na3.12Fe2.44(P2O7)2/multi-walled carbon nanotube composite as a cathode material for sodium-ion batteries
Authors: Niu Yubin , Xu Maowen , Cheng Chuanjun , Bao ShuJuan , Hou Junke , Liu Sangui , Yi Fenglian , He Hong , Li Chang Ming
Published: July 2015

Na3.12Fe2.44(P2O7)2/multi-walled carbon nanotube (MWCNT) composite was fabricated by a solid state reaction and was further used to fabricate a cathode for sodium-ion batteries.
On the selection of a host compound for efficient host–guest light-emitting electrochemical cells
Authors: Tang Shi , Buchholz Herwig A. , Edman Ludvig
Published: July 2015

Reversible electrochemical doping capacity is a fundamental criterion for an efficient and functional host–guest LEC.
In vitro synthesis of cellulose microfibrils by a membrane protein from protoplasts of the non-vascular plant Physcomitrella patens
Authors: Cho Sung Hyun , Du Juan , Sines Ian , Poosarla Venkata Giridhar , Vepachedu Venkata , Kafle Kabindra , Park Yong Bum , Kim Seong H. , Kumar Manish , Nixon B. Tracy
Published: July 2015

Plant cellulose synthases (CesAs) form a family of membrane proteins that are associated with hexagonal structures in the plasma membrane called CesA complexes (CSCs). It has been difficult to purify plant CesA proteins for biochemical and structural studies. We describe CesA activity in a membrane protein preparation isolated from protoplasts of Physcomitrella patens overexpressing haemagglutinin (HA)-tagged PpCesA5. Incubating the membrane preparation with UDP-glucose predominantly produced cellulose. Negative-stain EM revealed microfibrils. Cellulase bound to and degraded these microfibrils. Vibrational sum frequency generation (SFG) spectroscopic analysis detected the presence of crystalline cellulose in the microfibrils. Putative CesA proteins were frequently observed attached to the microfibril ends. Combined cross-linking and gradient centrifugation showed bundles of cellulose microfibrils with larger particle aggregates, possibly CSCs. These results suggest that P. patens is a useful model system for biochemical and structural characterization of plant CSCs and their components.
Transgender Voice and Communication: Research Evidence Underpinning Voice Intervention for Male-to-Female Transsexual Women
Authors: Oates Jennifer , Dacakis Georgia
Published: July 2015

Transsexual clients seek speech-language pathology services to achieve voice characteristics congruent with their true gender. Male-to-Female Transsexual Women (MtF women) make up the majority of transsexual clients on clinicians' caseloads. For many MtF women, achieving gender congruent voice is critical to psychosocial and financial wellbeing and quality of life. It is incumbent on clinicians who offer voice services to MtF women to use the best evidence available for effective voice training. There is strong evidence that voice feminization should target increasing fundamental frequency to approximately 180 Hz and increasing formant frequencies close to biological female (cisfemale) levels, as well as some evidence that increasing fundamental frequency variability and minimum and maximum fundamental frequency, decreasing vocal effort and intensity, and increasing breathiness are an important focus of intervention. While further research is required, the evidence base is increasing. It is encouraging that studies indicate that most MtF women achieve vocal improvements and that most are satisfied with voice training. Important next steps are to increase the quality of research designs, increase sample sizes, and measure long-term voice outcomes. Expert clinicians in collaboration with MtF women's self-advocacy groups will then be able to develop clinical guidelines for this expanding area of practice.
Size-dependent mechanical properties of Mg nanoparticles used for hydrogen storage
Authors: Yu Qian , Qi Liang , Mishra Raja K. , Zeng Xiaoqin , Minor Andrew M.
Published: July 2015

Magnesium (Mg) hydride is a promising hydrogen storage material, yet its application has been limited by the slow hydrogen sorption kinetics. Recently, Mg nanoparticles have shown significant improvement of hydrogen storage properties in terms of dimensional stability upon cycling with the trend that the smaller the particle, the better the sorption kinetics. Since the volume change during sorption generates stress, leading to plastic deformation, the fundamentals of the mechanical deformation of the Mg particles are a significant issue. By using in situ transmission electron microscope compression tests and atomistic simulations on Mg nanoparticles, it was observed that deformation in the larger particles was dominated by the nucleation of ⟨a⟩-type dislocations from stress concentrations at the contact surface, while the smaller particles deformed more homogeneously with greater distribution of multiple types of dislocation sources. Importantly, this improvement of plastic deformation with decrease in size is orientation-independent. First-principles calculations suggest that this improved plasticity can be explained by the nearly-isotropic ideal shear strength for Mg, which becomes more important in smaller nanoparticles. As a result, the smaller Mg nanoparticles demonstrated better plastic stability to accommodate volume change upon hydrogen storage cycling.
Do tunneling states and boson peak persist or disappear in extremely stabilized glasses?
Authors: Ramos M. A. , Pérez-Castañeda T. , Jiménez-Riobóo R. J. , Rodríguez-Tinoco C. , Rodríguez-Viejo J.
Published: July 2015

We review and concurrently discuss two recent works conducted by us, which apparently give opposite results. Specifically, we have investigated how extreme thermal histories in glasses can affect their universal properties at low temperatures, by studying: (i) amber, the fossilized natural resin, which is a glass which has experienced a hyperaging process for about one hundred million years; and (ii) ultrastable thin-film glasses of indomethacin. Specific heat Cp measurements in the temperature range 0.07 K < T < 30 K showed that the amount of two-level systems, assessed from the linear term at the lowest temperatures, was exactly the same for the pristine hyperaged amber glass as for the subsequently rejuvenated samples, whereas just a modest increase of the boson-peak height (in Cp/T3) with increasing rejuvenation was observed, related to a corresponding increase of the Debye coefficient. On the other hand, we have observed an unexpected suppression of the two-level systems in the ultrastable glass of indomethacin, whereas conventionally prepared thin films of the same material exhibit the usual linear term in the specific heat below 1 K ascribed to these universal two-level systems in glasses. By comparing both highly-stable kinds of glass, we conclude that the disappearance of the tunneling two-level systems in ultrastable thin films of indomethacin may be due to the quasi-2D and anisotropic behavior of this glass, what could support the idea of a phonon-mediated interaction between two-level systems.
A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach
Authors: Kido Kentaro , Kasahara Kento , Yokogawa Daisuke , Sato Hirofumi
Published: July 2015

In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein–Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl− + CH3Cl → ClCH3 + Cl−) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.
A comparison of opposition control in turbulent boundary layer and turbulent channel flow
Authors: Stroh A. , Frohnapfel B. , Schlatter P. , Hasegawa Y.
Published: July 2015

A comparison between classical opposition control applied in the configuration of a fully developed turbulent channel flow and applied locally in a spatially developing turbulent boundary layer is presented. It is found that the control scheme yields similar drag reduction rates if compared at the same friction Reynolds numbers. However, a detailed analysis of the dynamical contributions to the skin friction coefficient reveals significant differences in the mechanism behind the drag reduction. While drag reduction in turbulent channel flow is entirely based on the attenuation of the Reynolds shear stress, the modification of the spatial flow development is essential for the turbulent boundary layer in terms of achievable drag reduction. It is shown that drag reduction due to this spatial development contribution becomes more pronounced with increasing Reynolds number (up to Reτ = 660, based on friction velocity and boundary layer thickness) and even exceeds drag reduction due to attenuation of the Reynolds shear stress. In terms of an overall energy balance, it is found that opposition control is less efficient in the turbulent boundary layer due to the inherently larger fluctuation intensities in the near wall region.
Transport dissipative particle dynamics model for mesoscopic advection-diffusion-reaction problems
Authors: Li Zhen , Yazdani Alireza , Tartakovsky Alexandre , Karniadakis George Em
Published: July 2015

We present a transport dissipative particle dynamics (tDPD) model for simulating mesoscopic problems involving advection-diffusion-reaction (ADR) processes, along with a methodology for implementation of the correct Dirichlet and Neumann boundary conditions in tDPD simulations. tDPD is an extension of the classic dissipative particle dynamics (DPD) framework with extra variables for describing the evolution of concentration fields. The transport of concentration is modeled by a Fickian flux and a random flux between tDPD particles, and the advection is implicitly considered by the movements of these Lagrangian particles. An analytical formula is proposed to relate the tDPD parameters to the effective diffusion coefficient. To validate the present tDPD model and the boundary conditions, we perform three tDPD simulations of one-dimensional diffusion with different boundary conditions, and the results show excellent agreement with the theoretical solutions. We also performed two-dimensional simulations of ADR systems and the tDPD simulations agree well with the results obtained by the spectral element method. Finally, we present an application of the tDPD model to the dynamic process of blood coagulation involving 25 reacting species in order to demonstrate the potential of tDPD in simulating biological dynamics at the mesoscale. We find that the tDPD solution of this comprehensive 25-species coagulation model is only twice as computationally expensive as the conventional DPD simulation of the hydrodynamics only, which is a significant advantage over available continuum solvers.
Group III-nitride nanowire structures for photocatalytic hydrogen evolution under visible light irradiation
Authors: Chowdhury Faqrul A. , Mi Zetian , Kibria Md G. , Trudeau Michel L.
Published: July 2015

The performance of photochemical water splitting over the emerging nanostructured photocatalysts is often constrained by their surface electronic properties, which can lead to imbalance in redox reactions, reduced efficiency, and poor stability. We have investigated the impact of surface charge properties on the photocatalytic activity of InGaN nanowires. By optimizing the surface charge properties through controlled p-type dopant (Mg) incorporation, we have demonstrated an apparent quantum efficiency of ∼17.1% and ∼12.3% for InGaN nanowire arrays under visible light irradiation (400 nm–490 nm) in aqueous methanol and in the overall neutral-pH water splitting reaction, respectively.
Tunable plasmonically induced transparency with unsymmetrical graphene-ring resonators
Authors: Wang Xiaosai , Xia Xiushan , Wang Jicheng , Zhang Feng , Hu Zheng-Da , Liu Cheng
Published: July 2015

The multi-wavelength tunable plasmonically induced transparency (PIT) phenomena in two-ring and three-ring systems at infrared range were theoretically and numerically investigated. In the two-ring system, changing the bias voltage of graphene ring or the separation between graphene rings would induce an off-to-on PIT optical response. An asymmetry factor has been introduced to explain the corresponding transmission spectra. In the three-ring system, by bringing in a new asymmetry factor, multiple new PIT windows would arise at the left or right side of the original PIT windows. Numerical simulation by finite element method was conducted to verify our designs. Those proposed structures hence have potential in ultra-compact graphene optoelectronic devices at the infrared range.
Magic moments with John Bell
Authors: Bertlmann Reinhold A.
Published: July 2015

John Bell, with whom I had a fruitful collaboration and warm friendship, is best known for his seminal work on the foundations of quantum physics, but he also made outstanding contributions to particle physics and accelerator physics.
Detecting change in patient outcomes in a rural ambulatory rehabilitation service: the responsiveness of Goal Attainment Scaling and the Lawton Scale
Authors: Baggio Louis , Buckley David J.
Published: June 2015

Objective
The Wagga Wagga Ambulatory Rehabilitation Service (WWARS) clinicians felt the Australian Modified Lawton’s Instrumental Activities of Daily Living Scale (Lawton Scale) was unresponsive to changes detected in many patients following their individualised programs. This study examined the performance of the Goal Attainment Scaling (GAS) concomitantly with the Lawton Scale in ambulatory rehabilitation patients.

Methods
Consecutive patients (n = 83) of WWARS were evaluated pre and post treatment with the Lawton Scale and GAS. The statistical properties, particularly responsiveness, of the scales were compared.

Results
Statistically significant change (P < 0.001) was observed following treatment on both the Lawton Scale and GAS. Mean GAS scores changed by 38.7% compared with 8.3% for the Lawton Scale. GAS demonstrated a greater effect size (Cliff’s δ) of 1.67 (95% confidence interval 1.51–1.91) than the Lawton Scale 0.83 (95% confidence interval 0.57–0.94). In 33.7% of patients, the Lawton Scale was invariant but improved with GAS.

Conclusions
GAS was a more responsive measure than the Lawton Scale in rural ambulatory rehabilitation patients. Consequently, GAS is recommended as a performance outcome measure in the evaluation of ambulatory rehabilitation services to supplement standardised outcome measures such as the Lawton Scale.

What is known about the topic?
GAS has been shown to be more responsive in detecting changes in patient outcomes than the original Lawton’s Instrumental Activities of Daily Living Scale when assessing the requirements of the elderly for geriatric services and for people with acquired brain injury undergoing cognitive rehabilitation. Its responsiveness in patients with greater casemix diversity, such as those found in rural ambulatory rehabilitation services, remains uncertain.

What does this paper add?
This study demonstrates GAS is more responsive than the Lawton Scale for detecting clinically meaningful change in a rural Australian ambulatory rehabilitation service delivering programs to people with heterogeneous goals.

What are the implications for practitioners?
GAS facilitates the delivery of patient-centred care, accommodates the heterogeneity of patient-centred goals for evaluation, and better measures goal-achievement. Global standardised measures such as the Lawton Scale may be useful for the comparison of differing patient populations, but a weakness is they may not capture the individualised goals valued by each patient seen in rehabilitation. Consequently, GAS should be considered as an additional outcome measure in the evaluation of ambulatory rehabilitation services in assessing program effectiveness and possibly for service comparison. Furthermore, ongoing training and support in GAS application should be provided to ensure the maintenance of accurate goal setting and scaling.
Prevalence and associations of general practice nurses’ involvement in consultations of general practitioner registrars: a cross-sectional analysis
Authors: Turnock Allison , Morgan Simon , Henderson Kim , Tapley Amanda , van Driel Mieke , Oldmeadow Chris , Ball Jean , Presser Jenny , Davey Andrew , Scott John , Magin Parker
Published: June 2015

Objective To establish prevalence and associations of general practice nurses’ (GPNs) involvement in general practitioner (GP) registrars’ consultations. Methods A cross-sectional analysis from an ongoing cohort study of registrars’ clinical consultations in five Australian states. Registrars recorded detailed data from 60 consecutive consultations per 6-month training term. Problems and diagnoses encountered, including chronic disease classification, were coded using the International Classification of Primary Care, second edition duplication system (ICPC-2plus) classification system. The outcome factor in our analysis was GPN involvement in management of individual problems and diagnoses. Independent variables were a range of patient, registrar, practice, consultation and educational factors. Results We analysed 108759 consultations of 856 registrars including 169307 problems or diagnoses. Of the problems/diagnoses, 5.1% (95% confidence interval (CI) 5.0–5.2) involved a GPN. Follow-up with a GPN was organised for 1.5% (95% CI 1.4–1.5) of all problems/diagnoses. Significant associations of GPN involvement included patient age, male sex, Aboriginal or Torres Strait Islander status, non-English-speaking background (NESB) and the patient being new to the practice. Larger practice size, the particular training organisation, and the problem/diagnosis being new and not a chronic disease were other associations. Conclusions Associations with Aboriginal or Torres Strait Islander status and NESB status suggest GPNs are addressing healthcare needs of these under-serviced groups. But GPNs may be underutilised in chronic disease care. What is known about this topic? GPNs are increasingly involved in team-based care in Australian general practice. The potential positive contribution of GPNs to general practice teams is acknowledged, but the role of the GPN is still being refined. What does this paper add? GPNs contribute to the care of a modest proportion of patients seen by GP registrars. Aboriginal or Torres Strait Islander status and NESB of patients are positively associated with being seen by a GPN; chronic disease is negatively associated with being seen by a GPN. There is geographic variability in prevalence of GPN consultations, not explained by other factors. What are the implications for practitioners? Given the match of GPN skills and attributes to the needs of patients with chronic diseases, GPNs currently may be underutilised in chronic disease care in Australian general practice. The marked geographic variation in uptake of GPNs also suggests scope for greater utilisation of GPNs Australia-wide.
Successful linking of patient records between hospital services and general practice to facilitate integrated care in a hospital and health service in south-east Queensland
Authors: Connor Martin , Day Gary E. , Meston Dean
Published: June 2015

This brief paper describes a recent exercise undertaken within a hospital and health service in south-east Queensland to attempt to link patient records between general practice and hospital services. It describes the technical and governance processes undertaken to achieve this link and the challenges experienced to date in linking the two data sources.
The effect of feeding frequency and dose rate of nitrate supplements on blood haemoglobin fractions in Bos indicus cattle fed Flinders grass (Iseilemia spp.) hay
Authors: Benu I. , Callaghan M. J. , Tomkins N. , Hepworth G. , Fitzpatrick L. A. , Parker A. J.
Published: June 2015

Twelve Bos indicus steers (liveweight ± s.d., 317.8 ± 28.5) kg were used in an experiment to examine two factors: daily nitrate dose (0, 30, 40 or 50 g of nitrate/day) and feeding frequency (once or twice a day) on methaemoglobin concentration, daily peak methaemoglobin concentration, rate of incline for methaemoglobin concentration, carboxyhaemoglobin concentration, oxyhaemoglobin concentration, total haemoglobin concentration, haematocrit and dry matter intake of Flinders grass hay. Increasing the dose rate of nitrate increased the fraction of methaemoglobin in the blood of steers (P = 0.014). A highly significant effect was demonstrated for the interaction of dose rate × day (P < 0.001). For once a day intake of nitrate, the dose rates of 40 and 50 g per day showed a greater increase in mean methaemoglobin values than for the 0 and 30 g of nitrate per day. Increasing the dose rate of nitrate also increased the daily peak methaemoglobin fraction and the rate of incline to peak methaemoglobin values for both once and twice a day feeding of the nitrate supplements. However, increasing the dose of nitrate had no significant overall effect on total haemoglobin, deoxyhaemoglobin, carboxyhaemoglobin, haematocrit or dry matter intake. Twice a day feeding of nitrate decreased the formation of methaemoglobin in the blood of Bos indicus steers. This study demonstrates that caution should be exercised when feeding nitrates as a non-protein nitrogen source to cattle grazing low quality pastures in northern Australia.