bluuebunny/crossref_metadata_2025_split huggingface dataset:
Two‐Dimensional NMR Spectroscopy with Temperature‐Sweep
Authors: Bermel Wolfgang , Dass Rupashree , Neidig Klaus‐Peter , Kazimierczuk Krzysztof 
Published: May 2014

AbstractTwo‐dimensional nuclear magnetic resonance (NMR) spectroscopy is useful for studying temperature‐dependent effects on molecular structure. However, experimental time is usually long, because sampling is repeated at several temperatures. A novel solution to the problem is proposed, in which signal sampling is performed in parallel to the linear temperature‐sweep.
A Discrete Cobalt Complex Obtained from a 1 D Coordination Polymer for Highly Selective Sensing of the Mercury(II) Ion
Authors: Mishra Anurag , Jo Jae‐Ho , Kim Hyunuk , Woo Sangkook , Chi Ki‐Whan 
Published: May 2014

AbstractA unique structural transformation in a 1 D chain coordination network 2 is converted to a discrete compound 3 accompanied by a change in the ion‐exchange system. Remarkably, 3 produced a turn‐on fluorescence and selective sensing for Hg2+, whereas other ions, such as K+, Mg2+, Ca2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+, and Cd2+, did not show any notable effects. Thus, the Hg2+‐selective fluorescent chemosensor was free from interference by competing metal ions.
Reol: R interface to the Encyclopedia of Life
Authors: Banbury Barbara L. , O'Meara Brian C. 
Published: May 2014

AbstractThe Encyclopedia of Life is a website that hosts information about life on Earth. Its mission is to increase awareness and understanding of living nature through a freely accessible digital source. Information is publicly available through graphical webpages (browser interface) or through an application programming interface (API). We developed Reol, an open‐source package for the R environment, which downloads data from the EOL API, searches for and extracts specific information, and builds tables with quantitative data and/or hierarchical classifications. We provide a detailed description how Reol can be used as a bridge between the R environment and the EOL API to extract quantitative or hierarchical content. It will be particularly useful for researchers who want information about taxonomic groups of interest (for example: how much information is known about flatworm species? What are the taxonomic synonyms for bird species?) or construct a taxonomic tree. Reol is a tool for researchers who wish to download and gather data from EOL or its provider pages. We provide numerous functions within R for downloading, gathering data in different forms, creating taxonomic trees, and plotting data, which work with functions already available through various packages. It joins a growing body of R packages that interact with web‐based APIs to streamline data acquisition, thereby easing the analysis of large publicly available datasets.
Assessing the rock glacier kinematics on three different timescales: a case study from the southern Swiss Alps
Authors: Scapozza Cristian , Lambiel Christophe , Bozzini Claudio , Mari Stefano , Conedera Marco 
Published: May 2014

ABSTRACTSurface temperature increases since the 1990s have often been associated with an increase in the speed of rock glaciers. Evidence of similar links on the centennial to millennial scale are, however, still lacking due to less focus to date on the medium‐ and long‐term kinematics of these landforms. In order to assess (palaeo)climatic variations in rock glacier kinematics, we analysed the movements of the Stabbio di Largario rock glacier in the southern Swiss Alps using three different timescales. The Schmidt hammer exposure‐age dating (SHD) was applied to study long‐term kinematics in order to extrapolate the minimal age of the formation of the rock glacier, which may have started its development after the Mid‐Holocene climate optimum, and to detect possible accelerations of the horizontal surface velocity during the Medieval Warm Period. Georeferentiation and orthorectification of six historical photographs of the rock glacier taken between ad 1910 and today were analysed using monoplotting to detect the rock glacier displacement on the decennial scale from the end of the Little Ice Age. Finally, differential global positioning system (dGPS) monitoring data available since ad 2009 were used to assess annual and seasonal creep rates of the rock glacier at present. Our results show a link between the periods of increase in mean air temperature on different timescales and variations in rock glacier kinematics and provide important new insights into rock glacier development and evolution on the long‐term scale. Copyright © 2014 John Wiley & Sons, Ltd.
Combined effects of bisphenol A and cadmium on growth and nitrate assimilation of soybean seedling roots
Authors: Sun Zhaoguo , Wang Lihong , Wang Qingqing , Zhou Qing , Huang Xiaohua 
Published: May 2014

Abstract

Bisphenol A (BPA) and cadmium (Cd) pollution exist simultaneously in many regions. However, little information is available regarding the combined effects of BPA and Cd pollution on plants. Plant roots are in direct contact with the soil, which is an important compartment of BPA and Cd. In the present study, the effects of combined BPA and Cd pollution on soybean seedling roots were evaluated in pot experiments. Combined treatment with BPA and Cd at low concentrations (1.5 mg/kg BPA and 0.2 mg/kg Cd) improved soybean seedling root growth. However, other combined BPA and Cd treatments, including combined treatment with BPA (Cd) at the low concentration and Cd (BPA) at the high concentration as well as combined treatment with BPA and Cd at the high concentration, inhibited soybean seedling root growth. The improvement or inhibition of soybean seedling root growth was greater in the combined BPA and Cd treatments than in single treatments. The effects of the combined BPA and Cd treatments on root growth resulted from changes in nitrate assimilation. In addition, the combined effects of BPA and Cd on the nitrate and ammonium contents in roots are discussed. The present research provides a basic understanding of the combined effects of BPA and Cd pollution on plant roots. Environ Toxicol Chem 2014; 33:2013–2019. © 2014 SETAC
Nanoparticulate zinc oxide as a coating material for orthopedic and dental implants
Authors: Memarzadeh Kaveh , Sharili Amir S. , Huang Jie , Rawlinson Simon C. F. , Allaker Robert P. 
Published: May 2014

AbstractOrthopedic and dental implants are prone to infection. In this study, we describe a novel system using zinc oxide nanoparticles (nZnO) as a coating material to inhibit bacterial adhesion and promote osteoblast growth. Electrohydrodynamic atomisation (EHDA) was employed to deposit mixtures of nZnO and nanohydroxyapatite (nHA) onto the surface of glass substrates. Nano‐coated substrates were exposed to Staphylococcus aureus suspended in buffered saline or bovine serum to determine antimicrobial activity. Our results indicate that 100% nZnO and 75% nZnO/25% nHA composite‐coated substrates have significant antimicrobial activity. Furthermore, osteoblast function was explored by exposing cells to nZnO. UMR‐106 cells exposed to nZnO supernatants showed minimal toxicity. Similarly, MG‐63 cells cultured on nZnO substrates did not show release of TNF‐α and IL‐6 cytokines. These results were reinforced by both proliferation and differentiation studies which revealed that a substrate coated with exclusively nZnO is more efficient than composite surface coatings. Finally, electron and light microscopy, together with immunofluorescence staining, revealed that all cell types tested, including human mesenchymal cell (hMSC), were able to maintain normal cell morphology when adhered onto the surface of the nano‐coated substrates. Collectively, these findings indicate that nZnO can, on its own, provide an optimal coating for future bone implants that are both antimicrobial and biocompatible. © 2014 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 103A: 981–989, 2015.
Efficient One‐Pot Solvent‐Free Synthesis of 1H‐Pyrazolo[1,2‐b]phthalazine‐5,10‐diones Catalyzed by Sulfonic Acid Functionalized Nanoporous Silica (SBA‐Pr‐SO3H)
Authors: Ziarani Ghodsi Mohammadi , Mohtasham Nina Hosseini , Badiei Alireza , Lashgari Negar 
Published: May 2014

AbstractA green protocol has been developed for the synthesis of 1H‐pyrazolo[1,2‐b]phthalazine‐5,10‐diones by one‐pot cyclocondensation reaction of phthalhydrazide, aromatic aldehydes, and malononitrile or ethyl cyanoacetate using sulfonic acid functionalized SBA‐15 (SBA‐Pr‐SO3H) as a heterogeneous solid acid catalyst under solvent‐free conditions.
Mode Specificity, Bond Selectivity, and Product Energy Disposal in X + CH4/CHD3 (X=H, F, O(3P), Cl, and OH) Hydrogen Abstraction Reactions: Perspective from Sudden Vector Projection Model
Authors: Jiang Bin , Guo Hua 
Published: May 2014

AbstractReactions between methane and various radicals have become the workhorse in our understanding of mode specificity and bond selectivity in bimolecular reactions. In this work, the recently proposed Sudden Vector Projection (SVP) model is used to gain insight into the existing experimental and theoretical data on these reactions. The SVP model attributes mode specificity and bond selectivity to the coupling of reactant modes/bonds with the reaction coordinate at the transition state. In the sudden limit, the strength of the coupling can be simply computed by projecting the corresponding reactant normal mode vector onto that of the imaginary frequency mode at the saddle point. In addition, the SVP model can be used to predict energy disposal in the products, thanks to microscopic reversibility. It is shown that most of the mode‐specific and bond‐selective chemistry in X + CH4/CHD3 (X=H, F, O(3P), Cl, and OH) reactions can be reasonably understood with this simple model.
Doxorubicin‐Loaded Nanogel Assemblies with pH/Thermo‐triggered Payload Release for Intracellular Drug Delivery
Authors: Chiang Wen‐Hsuan , Huang Wen‐Chia , Chang Yu‐Jen , Shen Ming‐Yin , Chen Hsin‐Hung , Chern Chorng‐Shyan , Chiu Hsin‐Cheng 
Published: May 2014

For improving intracellular doxorubicin (DOX) delivery, DOX‐encapsulated nanogel assemblies with pH/thermo‐responsive drug release are developed. DOX and a graft copolymer comprising acrylic acid (AAc) and 2‐methacryloyloxyethyl acrylate (MEA) units as the backbone and with poly(N‐isopropylacrylamide) (PNIPAAm) and monomethoxy poly(ethylene glycol) as the grafts at pH 7.4 and 4 °C undergo electrostatically induced co‐association into copolymer/DOX nanocomplexes. After being crosslinked by polymerization of the MEA moieties, the complex nanoconstructs exhibit a unique nanogel‐like architecture. Taking advantage of the extensive electrostatic attraction of the DOX molecules with ionized AAc residues and π–π stacking among copolymer‐bound DOX molecules, the DOX‐loaded nanogels show a relatively high payload content. With the milieu pH being reduced from 7.4 to 4.7, the drug release is appreciably promoted due to the massive disruption of ionic AAc/DOX pairings. The thermo‐evolved phase transition of the PNIPAAm grafts further accelerates drug elution, particularly at pH 4.7. In vitro characterization indicates that the DOX‐embedded nanogels endocytosed by HeLa cells can progressively release DOX within acidic organelles. As a result, the viability of cancer cells treated with DOX‐loaded nanoparticles can be further reduced by prolonging incubation time. This work demonstrates the great potential of the DOX‐loaded nanogel assemblies for effective intracellular drug delivery.
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Supramolecular Assembly of C3 Peptidic Molecules into Helical Polymers
Authors: Dai Yutang , Zhao Xin , Su Xinyan , Li Guangyu , Zhang Afang 
Published: May 2014

Self‐assembly of C3 discotic molecules bearing dipeptide pendants into helical supramolecular polymers is investigated. The dipeptides are constituted from glycine and alanine with altered sequence, aiming at modulating the steric hindrance and examining the steric effects on the assembly. This steric hindrance effect is further illustrated with a dipeptide formed from glycine and valine, which carries a much larger isopropyl side unit. Their supramolecular polymerization is examined in various organic solvents and at different temperatures. The assembly morphology is directly visualized with atomic force microscopy. It is found that small changes in the dipeptide motifs in combination with solvent structure and the solution concentrations lead to different expression of the supramolecular assembly.
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Psychogenic Movement Disorders: Gait Is a Give‐Away!
Authors: Balint Bettina , van Winsen Lisa M.L. , Bhatia Kailash P. , Bloem Bas R. 
Published: May 2014

AbstractThe aim of this article is to point out that an incongruity of gait disorder (either in relation to the presenting movement disorder or incongruity with any type of organic gait disorder) is a useful clue in diagnosing psychogenic movement disorders. To illustrate this, we present a case series of patients with various types of psychogenic movement disorders (rest tremor, myoclonus, dystonia, and chorea). Incongruity of the walking pattern with the presenting movement disorder was a revealing diagnostic clue in all cases. “Incongruity” is currently a main plank in the diagnosis of psychogenic conditions. Our series emphasizes that incongruity of the gait pattern may be the most important sign in a patient where it is otherwise difficult to establish whether the movement disorder is congruous or incongruous with an organic disorder.
Val66Met polymorphism in the BDNF gene in children with bronchial asthma
Authors: Jesenak Milos , Babusikova Eva , Evinova Andrea , Banovcin Peter , Dobrota Dusan 
Published: May 2014

SummaryObjectivesBronchial asthma is a chronic respiratory disease characterized by airway inflammation. There is increasing evidence that neurotrophins play an important role in the development and maintenance of neurogenic airway inflammation in chronic allergic diseases.Working HypothesisBrain‐derived neurotrophic factor (BDNF) is a member of the neurotrophin family and has several important functions in the airways. There are only a few reports on the association between genetic variations in the BDNF gene and various allergic diseases, and the results are generally conflicting. Therefore, we aimed to study the functional polymorphism Val66Met (also called rs6265 or G196A) in the BDNF gene in a group of asthmatic children and healthy controls.Study Design, Patient‐Selection, and MethodologyWe studied 248 asthmatic patients (aged 12.28 ± 0.24 years) and 249 healthy children (aged 13.14 ± 0.48 years). Analysis of the Val66Met polymorphism of the BDNF gene was performed by polymerase chain reaction (PCR) and PCR products were digested by PmlI.ResultsThe prevalence of the Val66Met polymorphisms (Val/Val, Val/Met, and Met/Met) was 61.7%, 33.5%, and 4.8% in asthmatics, respectively, and 47.0%, 51.8%, and 1.2% in healthy subjects, respectively. We observed a significant association of the Met/Met variant genotype with asthmatics (OR = 4.17, 95% CI = 1.16–14.96, P = 0.018). The Val/Met genotype was protective against bronchial asthma (OR = 0.69, 95% CI = 0.48–0.99, P = 0.045), especially in girls (OR = 0.34, 95% CI = 0.20–0.59, P = 0.001).ConclusionSpecific BDNF gene polymorphism may contribute to bronchial asthma susceptibility. Our study suggested the positive association between selected functional BDNF polymorphism (rs6265) and asthma in children. Pediatr Pulmonol. 2015; 50:631–637. © 2014 Wiley Periodicals, Inc.
Predicting Detonation Performance of CHNOFCl and Aluminized Explosives
Authors: Keshavarz Mohammad Hossein , Zamani Ahmad , Shafiee Mehdi 
Published: May 2014

AbstractA new “hand‐calculated” method is introduced for prediction of detonation pressure of explosive and mixture of explosives with general formula CHNOFClAl. Suitable decomposition paths are used to estimate heat of detonation and detonation pressure. These decomposition paths are based on the distribution of oxygen atoms between carbon and hydrogen atoms as well as the degree of oxidation of aluminum. For CHNOFCl explosives, it is shown that the predicted detonation pressures with the new method are more reliable with respect to one of the best available empirical methods for loading densities greater than or equal 0.8 g cm−3. Since aluminized explosives have non‐ideal behavior, the new method does not require using full or partial oxidation of aluminum, which is usually required by a computer code. The predicted results of the new model also provide more reliable results than outputs of complex computer code with the BKWS equation of state.
A Method for the Synthesis of Tetranitroglycoluril from Imidazo‐[4,5‐d]‐imidazoles with Loss of Dinitrogen Oxide
Authors: Sherrill William M. , Johnson Eric C. , Banning Joseph E. 
Published: May 2014

AbstractA new method for the preparation of tetranitroglycoluril (TNGU, Sorguyl) is described, in which imidazo‐[4,5‐d]‐imidazoles are nitrated with the elimination of N2O to generate TNGU. This method of TNGU synthesis results in material that is less sensitive than material produced with alternative routes. Additionally, a new spherical morphology of TNGU is disclosed. This morphology exhibits an even higher resistance to external insult even than material synthesized with the new method.
Kinetic parameters of Cd1‐x‐yMnxZnyTe alloys melting and crystallization processes
Authors: Kopach V. , Kopach O. , Fochuk P. , Shcherbak L. , Bolotnikov A. , James R. B. 
Published: May 2014

AbstractThe knowledge about parameters of melting and crystallization processes is required for controlled growth of ternary or quaternary single crystals from the melts. The differential thermal analysis method was used for investigation of the melting and crystallization kinetic parameters of Cd1‐x‐yMnxZnyTe alloys (x = 0.05–0.25, y = 0.05, 0.10). Two different ways of sample thermal processing allow us to study the supercooling‐superheating dependencies and the volume fraction of quasi‐solid phase (clusters) depending on the melt holding temperature and time. “Negative” supercooling of Cd1‐x‐yMnxZnyTe melts was observed when superheating of the melts don't exceed 20 K after their melting start. The su‐ percooling values of Cd1‐x‐yMnxZnyTe melts decreased with increasing x (i.e. Mn content). The change of the melts holding time from 10 to 60 min has no effect on the supercooling values. Volume fraction of Cd1‐x‐yMnxZnyTe alloys clusters existing in the melt decreased with the holding temperature increasing. Full homogenization occurred only after of Cd0.95‐xMnxZn0.05Te melts superheating higher than 1385 K, below this temperature melts exist in semiliquid state. The volume fraction of the quasi‐solid phase is smaller if the melt was heated at 10 K/min than after heating at 5 K/min to the same temperature. Melting temperature of Cd0.95‐xMnxZn0.05Te alloys decreased with Mn content increasing. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Annealing related changes in near‐edge absorption and structural properties of Al‐doped ZnO thin films
Authors: Schönau S. , Ruske F. , Neubert S. , Rech B. 
Published: May 2014

AbstractIn order to clarify the origin of the previously reported reduction of sub‐band gap absorption of sputtered ZnO:Al films upon thermal annealing and raising deposition temperature, structural characterization using Ra‐man spectroscopy was carried out on various films. Correlation of the Urbach energy to the FWHM of the E(high)2 mode was found. Oxygen addition to the film growth did not result in changes of the Urbach energy, despite pronounced changes of the electrical properties. The results suggest that extended defects, rather than intrinsic point defects, give rise to the sub‐band gap absorption. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Effect of iron on the dielectric properties of silicate glasses prepared by sol‐gel
Authors: Salehizadeh S. A. , Graça M. P. F. , Valente M. A. 
Published: May 2014

AbstractThe sol‐gel method is a very flexible route for producing sieving matrix such as SiO2 with pore radii in nanoscale region to embed oxide particles like Fe2O3. In this work, iron oxide nanoparticles embedded in a SiO2 glassy matrix prepared by the sol‐gel method have been investigated as a function of Fe/Si ratio. Different composition of dried gels with 1, 2, 10 and 20 mol% of Fe2O3 in the SiO2 matrix were heat‐treated (HT) in air, at temperatures from 400 ºC up to 1400 °C. The structure and morphology of the obtained glasses and glass‐ceramics were studied by X‐ray powder diffraction (XRD), Raman spectroscopy and scanning electron microscopy (SEM). Impedance spectroscopy measurements and magnetic characterization were performed as function of temperature and the results are related with the microstructure. The X‐ray diffraction patterns showed that increasing the amount of Fe2O3 oxide promotes the formation of crystalline phases, in particular silicate phases. The increase of the heat‐treatment temperature has a similar behavior. The electrical and dielectric properties were related with these structural modifications and with the sample morphology. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Application of the Exactive Plus EMR for automated protein–ligand screening by non‐covalent mass spectrometry
Authors: Maple Hannah J. , Scheibner Olaf , Baumert Mark , Allen Mark , Taylor Richard J. , Garlish Rachel A. , Bromirski Maciej , Burnley Rebecca J. 
Published: May 2014

RATIONALENon‐covalent mass spectrometry (MS) offers considerable potential for protein‐ligand screening in drug discovery programmes. However, there are some limitations with the time‐of‐flight (TOF) instrumentation typically employed that restrict the application of non‐covalent MS in industrial laboratories.METHODSAn Exactive Plus EMR mass spectrometer was investigated for its ability to characterise non‐covalent protein–small molecule interactions. Nano‐electrospray ionisation (nanoESI) infusion was achieved with a TriVersa NanoMate. The transport multipole and ion lens voltages, dissociation energies and pressure in the Orbitrap™ were optimised. Native MS was performed, with ligand titrations to judge retention of protein‐ligand interactions, serial dilutions of native proteins as an indication of sensitivity, and a heterogeneous protein analysed for spectral resolution.RESULTSInteractions between native proteins and ligands are preserved during analysis on the Exactive Plus EMR, with the binding affinities determined in good agreement with expected values. High spectral resolution allows baseline separation of adduct ions, which should improve the accuracy and limit of detection for measuring ligand interactions. Data are also presented showing baseline resolution of glycoforms of a highly glycosylated protein, allowing binding of a fragment molecule to be detected.CONCLUSIONSThe high sensitivity and spectral resolution achievable with the Orbitrap technology confer significant advantages over TOF mass spectrometers, and offer a solution to current limitations regarding throughput, data analysis and sample requirements. A further benefit of improved spectral resolution is the possibility of using heterogeneous protein samples such as glycoproteins for fragment screening. This would significantly expand the scope of applicability of non‐covalent MS in the pharmaceutical and other industries. Copyright © 2014 John Wiley & Sons, Ltd.