bluuebunny/crossref_metadata_2025_split huggingface dataset:
Effect of SiO2 and TiO2 nanoparticle on the properties of phenyl silicone rubber
Authors: Yang Huan , Gao Qun , Xie Yunting , Chen Qian , Ouyang Chunfa , Xu Yaomin , Ji Xiaoting 
Published: August 2015

ABSTRACTTwo types of nanoparticles TiO2 and SiO2 treated with silane coupling agents were incorporated into phenyl silicone rubber at a low concentration (≤1.0%) and cured by the room temperature vulcanized method. The results showed that treated TiO2 or SiO2 nanoparticles improved the ultraviolet (UV)‐shielding ability and enhanced the visible transmittance of the phenyl silicone rubber, compared with their respective untreated particles. Moreover, when comparing treated nanoparticles, TiO2 was more responsible for augmenting the UV‐shielding ability of the phenyl silicone rubber, while SiO2 played a more important role in increasing the transmittance of visible light. Low levels of nanoparticles reduced the dielectric constant of the nanocomposite; however, on reaching a critical concentration, increasing the nanoparticle content had the opposite effect. The thermal conductivity of nanocomposites increased linearly with the amount of treated nanoparticles, while SiO2 nanocomposites exhibited better thermal conductivity than those of TiO2. © 2015 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2015, 132, 42806.
Physicomechanical properties of wollastonite (CaSiO3)/styrene butadiene rubber (SBR) nanocomposites
Authors: Chatterjee Aniruddha , Khobragade Prashant S. , Mishra Satyendra 
Published: August 2015

ABSTRACTThe purpose of this study was to investigate the effect of bare wollastonite (BW) and modified wollastonite (MW) nano‐rods into the styrene butadiene rubber (SBR). SBR nanocomposites were prepared by the incorporation of different wt % (0.3–4.5) of BW and MW nanorods. All nanocomposites were characterized by thermal gravimetric analyzer (TGA) and differential scanning calorimeter (DSC). The particle size and morphology of BW and MW nanorods were characterized by field‐emission scanning electron microscope (FE‐SEM), transmission electron microscope (TEM), and Fourier transform infrared (FTIR) spectrophotometer, while FE‐SEM and AFM analyses were performed for BW/SBR and MW/SBR nanocomposites. The obtained results revealed the existence of stronger interaction between the SBR and MW nanorods into MW/SBR as compared to BW/SBR nanocomposites. FE‐SEM and AFM images showed a perfect dispersion of the MW nanorods in SBR matrix at 3 wt % loading. Thermal stability of MW/SBR nanocomposites was also increased significantly by the addition of MW nanorods. © 2015 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2015, 132, 42811.
The Oxidation of Pyrrole
Authors: Howard James K. , Rihak Kieran J. , Bissember Alex C. , Smith Jason A. 
Published: August 2015

AbstractThe dearomatization of heterocycles has been a powerful means for producing functional molecules in synthesis. In the case of pyrroles, reductive methods (such as the Birch reduction) have been most widely exploited, while oxidative methods are generally dismissed as too difficult or unpredictable to be useful. However, since the early twentieth century considerable research has been carried out on the controlled oxidation of pyrroles to give highly functionalized products, using a variety of oxidants. This review presents a summary of all work up until the present day in the area of pyrrole oxidation, looking at the use of peroxide, singlet oxygen, hypervalent iodine reagents, a range or organic and inorganic oxidants, and electrochemical approaches. It also offers some perspective on the potential future role of pyrrole oxidation in synthesis.
Physiologically based pharmacokinetics model predicts the lack of inhibition by repaglinide on the metabolism of pioglitazone
Authors: Xiao Qingqing , Tang Liling , Xu Ruijuan , Qian Wei , Yang Jin 
Published: August 2015

AbstractPurpose: Repaglinide and pioglitazone are both CYP2C8 and CYP3A4 substrates. This study was to determine whether repaglinide has an inhibitory effect on the metabolism of pioglitazone in vitro, in silico and in vivo. Method: In vitro, the effect of repaglinide on the metabolism of pioglitazone was assessed in pooled human liver microsomes. In silico, an IVIVE‐PBPK linked model was built with Simcyp®. Then, a randomized, 2‐phase cross‐over clinical study was conducted in 12 healthy volunteers. Results: Repaglinide showed a strong inhibitory effect on the metabolism of pioglitazone in vitro (Ki = 0.0757 µm), [I]/Ki > 0.1. The Simcyp® prediction ratios of AUC and Cmax between the two treatment groups were both about 1.01. The pharmacokinetics of pioglitazone in clinical trials showed no significant difference between these two treatment groups (p > 0.05). Conclusion: Repaglinide has no significant inhibitory effect on the metabolism of pioglitazone in vivo, which is inconsistent with the in vitro results. The lack of an inhibitory effect was partly due to extensive plasma protein binding and to the high in vivo clearance of repaglinide, for the concentration of repaglinide in vivo was far smaller than in vitro. Copyright © 2015 John Wiley & Sons, Ltd.
How and Why Does Ni0 Promote Smooth Etheric CO Bond Cleavage and CC Bond Formation? A Theoretical Study
Authors: Ogawa Hiroyuki , Minami Hiroki , Ozaki Takashi , Komagawa Shinsuke , Wang Chao , Uchiyama Masanobu 
Published: August 2015

AbstractNi‐catalyzed cross‐coupling between aryl alkyl ethers (ArOR) and Grignard reagents (RMgBr), known since 1979, proceeds under mild conditions in many cases. Although the reaction routes of various synthetic protocols involving transition‐metal‐catalyzed CO bond activation have been elucidated, the mechanism of this etheric Kumada–Tamao–Curriu reaction remains enigmatic. This is because oxidative addition of inert etheric CO to Ni0 is thermodynamically and kinetically unfavorable, making it hard to explain the observed high reactivity of ether toward Ni catalysts. In this work, we used DFT calculations to identify a plausible reaction pathway by the Ni0‐ate complex, which enables smooth CO bond cleavage and R‐group transfer with reasonable activation barriers; this mechanism also accounts for the ineffectiveness of Pd catalysts. These results throw new light on both CO activation and cross‐coupling, and should be valuable for further rational development of the methodologies.
Polymer‐Templated Mesoporous Li4Ti5O12 as a High‐Rate and Long‐Life Anode Material for Rechargeable Li‐Ion Batteries
Authors: Yue Junpei , Suchomski Christian , Brezesinski Torsten , Smarsly Bernd M. 
Published: August 2015

AbstractThe synthesis, characterization and Li‐storage properties of cubic mesostructured lithium titanate spinel (Li4Ti5O12) with uniform pores of diameter ≤15 nm and sub‐10 nm grains is reported. The material was prepared in powder form by sol–gel co‐assembly through a soft‐templating method using a poly(isobutylene)‐block‐poly(ethylene oxide) diblock copolymer structure‐directing agent. Electron microscopy demonstrates the mesoporous nature; the BET surface area is around 100 m2 g−1. Rietveld analysis of XRD data and results from XPS, FTIR and Raman spectroscopy indicate a large sensitivity of the phase composition to variations in the heating rate and temperature. Mesoporous Li4Ti5O12 obtained after heating to 600 °C at 10 °C min−1 is virtually single phase, with minor traces of Li2CO3 accumulated on the surface. Half‐cells with a Li metal anode display superior cycling (5 % capacity decay between the fifth and 300th cycles at C/2) and rate performance (>100 mA h g
at 10C).
Multicomponent Molecular Orbital–Climbing Image–Nudged Elastic Band Method to Analyze Chemical Reactions Including Nuclear Quantum Effect
Authors: Udagawa Taro , Suzuki Kimichi , Tachikawa Masanori 
Published: August 2015

AbstractTo analyze the H/D isotope effects on hydrogen transfer reactions in XHCHCHCHY↔XCHCHCHYH (X, Y=O, NH, or CH2) including the nuclear quantum effect of proton and deuteron, we propose a multicomponent molecular orbital‐climbing image‐nudged elastic band (MC_MO–CI–NEB) method. We obtain not only transition state structures but also minimum‐energy paths (MEPs) on the MC_MO effective potential energy surface by using MC_MO–CI–NEB method. We find that nuclear quantum effect affects not only stationary‐point geometries but also MEPs and electronic structures in the reactions. We clearly demonstrate the importance of including nuclear quantum effects for H/D isotope effect on rate constants (kH/kD).
Purification and Characterization of Nk‐3FTx: A Three Finger Toxin from the Venom of North East Indian Monocled Cobra
Authors: Das Diganta , Sharma Maitreyee , Kumar Das Hemanga , Pratim Sahu Partha , Doley Robin 
Published: August 2015

ABSTRACTSnake venom three finger toxins (3FTxs) are a non‐enzymatic family of venom proteins abundantly found in elapids. We have purified a 7579.5 ± 0.591 Da 3FTx named as Nk‐3FTx from the venom of Naja kaouthia of North East India origin. The primary structure was determined by a combination of N‐terminal sequencing and electrospray ionization liquid chromatography‐mass spectrometry/mass spectrometry. Biochemical and biological characterization reveal that it is nontoxic to human cell lines and exhibit mild anticoagulant activity when tested on citrated human plasma. Nk‐3FTx was found to affect the compound action potential (CAP) and nerve conduction velocity of isolated toad sciatic nerve. This is the first report of a non‐conventional 3FTx from Naja kaouthia venom that reduces CAP for its neurotoxic effect. Further studies can be carried out to understand the mechanism of action and to explore its potential therapeutic application.
Comparison of MRI and high‐resolution transvaginal sonography for the local staging of cervical cancer
Authors: Moloney Fiachra , Ryan David , Twomey Maria , Hewitt Matt , Barry Josephine 
Published: August 2015

ABSTRACTPurposeThe aim of this prospective study was to compare the diagnostic accuracy of transvaginal sonography (TVS) with that of MRI in the local staging of cervical cancer.MethodsAll consecutive patients diagnosed with invasive carcinoma of the cervix over a 3‐year period underwent MRI of the pelvis and TVS according to a standardized protocol.ResultsIn total, 46 patients were recruited to the study. We found a strong correlation between MRI and TVS in the assessment of tumor volume in both early‐stage and advanced‐stage disease (p < 0.0001). Both MRI and TVS had a sensitivity of 80%, a specificity of 50%, and a diagnostic accuracy of 63.6% for the detection of stromal invasion in early‐stage disease. For the detection of parametrial invasion, we found sensitivity rates of 40% for MRI and 86% for TVS; specificity rates of 78.8% for MRI and 20% for TVS; and diagnostic accuracy rates of 89% for MRI and 78.7% for TVS. A matched‐sample analysis revealed that there was no statistically significant difference between MRI and TVS in the assessment of stromal or parametrial invasion (p = 0.06).ConclusionsTVS performed by a dedicated gynecologic radiologist is a feasible and economic imaging modality with a diagnostic accuracy comparable to that of MRI. It may be used as an adjunct to MRI for the local staging of invasive cervical cancer or to allow for rapid and confident triage of patients into operative and nonoperative categories for management in the gynecologic outpatient setting. © 2015 Wiley Periodicals, Inc. J Clin Ultrasound 44:78–84, 2016
Scalable modeling with simple topology for stacked millimeter‐wave transformers
Authors: Lu Diqun , Zhang Wenjuan , Lin Fujiang 
Published: August 2015

SummaryScalable modeling with very simple topology for stacked millimeter‐wave transformers is presented. Because of high‐frequency effect and thick metal effect, the architecture is based on single‐π and double‐π network for transformers with turn ratio 1:1 and 1:2, respectively. The model parameters are extracted from two factors—the layout and process data. Simple and accurate expressions for the self‐inductance, mutual coupling inductance, and oxide capacitance are provided for the model. The proposed model is verified by 65 nm technology transformers. A very close agreement is shown for S‐parameter, self‐inductances of each coil, and coupling coefficient up to 110 GHz. Copyright © 2015 John Wiley & Sons, Ltd.
Long‐term storage and preservation of tissue engineered articular cartilage
Authors: Nover Adam B. , Stefani Robert M. , Lee Stephanie L. , Ateshian Gerard A. , Stoker Aaron M. , Cook James L. , Hung Clark T. 
Published: August 2015

ABSTRACTWith limited availability of osteochondral allografts, tissue engineered cartilage grafts may provide an alternative treatment for large cartilage defects. An effective storage protocol will be critical for translating this technology to clinical use. The purpose of this study was to evaluate the efficacy of the Missouri Osteochondral Allograft Preservation System (MOPS) for room temperature storage of mature tissue engineered grafts, focusing on tissue property maintenance during the current allograft storage window (28 days). Additional research compares MOPS to continued culture, investigates temperature influence, and examines longer‐term storage. Articular cartilage constructs were cultured to maturity using adult canine chondrocytes, then preserved with MOPS at room temperature, in refrigeration, or kept in culture for an additional 56 days. MOPS storage maintained desired chondrocyte viability for 28 days of room temperature storage, retaining 75% of the maturity point Young's modulus without significant decline in biochemical content. Properties dropped past this time point. Refrigeration maintained properties similar to room temperature at 28 days, but proved better at 56 days. For engineered grafts, MOPS maintained the majority of tissue properties for the 28‐day window without clearly extending that period as it had for native grafts. These results are the first evaluating engineered cartilage storage. © 2015 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 34:141–148, 2016.
Covalent Triazine‐Based Frameworks as Visible Light Photocatalysts for the Splitting of Water
Authors: Bi Jinhong , Fang Wei , Li Liuyi , Wang Jinyun , Liang Shijing , He Yunhui , Liu Minghua , Wu Ling 
Published: August 2015

Covalent triazine‐based frameworks (CTFs) with a graphene‐like layered morphology have been controllably synthesized by the trifluoromethanesulfonic acid‐catalyzed nitrile trimerization reactions at room temperature via selecting different monomers. Platinum nanoparticles are well dispersed in CTF‐T1, which is ascribed to the synergistic effects of the coordination of triazine moieties and the nanoscale confinement effect of CTFs. CTF‐T1 exhibits excellent photocatalytic activity and stability for H2 evolution in the presence of platinum under visible light irradiation (λ ≥ 420 nm). The activity and stability of CTF‐T1 are comparable to those of g‐C3N4. Importantly, as a result of the tailorable electronic and spatial structures of CTFs that can be achieved through the judicial selection of monomers, CTFs not only show great potential as organic semiconductor for photocatalysis but also may provide a molecular‐level understanding of the inherent heterogeneous photocatalysis.
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Cyclic Polymer with Alternating Monomer Sequence
Authors: Zhu Wen , Li Zi , Zhao Youliang , Zhang Ke 
Published: August 2015

Cyclic polymers with alternating monomer sequence are synthesized for the first time based on the ring‐closure strategy. Well‐defined telechelic alternating polymers are synthesized by reversible addition–fragmentation chain transfer polymerization by copolymerizing the electron acceptor monomer of N‐benzylmaleimide and donor monomer of styrene with a feed ratio of 1 between them. The corresponding cyclic alternating polymers are then produced by the UV‐induced Diels–Alder click reaction to ring‐close the linear alternating polymer precursors under highly diluted reaction solution.
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Cognition in individuals at risk for Parkinson's: Parkinson associated risk syndrome (PARS) study findings
Authors: Chahine Lama M. , Weintraub Daniel , Hawkins Keith A. , Siderowf Andrew , Eberly Shirley , Oakes David , Seibyl John , Stern Matthew B. , Marek Kenneth , Jennings Danna ,   the PARS Investigators
Published: August 2015

AbstractObjectivesThe Parkinson Associated Risk Syndrome Study identified a cohort of healthy adults with hyposmia and dopamine transporter binding reduction to characterize individuals at risk for Parkinson's disease (PD). We describe the cognitive profile of this cohort.MethodsIndividuals older than 50 y without PD were recruited. Two hundred twenty‐five completed cognitive testing and were included in the final analysis. A neuropsychological test battery was administered and normative scores created for global cognition, memory, executive function/working memory, processing speed/attention, visuospatial abilities, and language domains. Other non‐motor symptoms (constipation, depression, anxiety, and rapid eye movement sleep behavior disorder) were assessed through questionnaires.ResultsIndividuals with both hyposmia and reduced dopamine transporter binding (n = 38) had lower mean scores for global cognition, executive function/working memory, and memory compared with all other participants (n = 187). In separate multivariate logistic regression models, lower global cognition (odds ratio, 1.97, P = 0.004), and specifically executive function/working memory (odds ratio, 1.84, P = 0.004) scores were associated with membership in the hyposmia with dopamine transporter reduction group. Combining hyposmia with relative impairment on specific cognitive domains increased the odds of dopamine transporter binding reduction compared with hyposmia alone, with the greatest increase in odds for hyposmia plus executive function/working memory relative impairment (68% increase in odds from 4.14 to 6.96).ConclusionChanges in global cognitive abilities, and specifically executive function/working memory, are present in individuals at risk for PD. Combining non‐motor features, including cognition, improves prediction of dopamine transporter binding reduction. © 2015 International Parkinson and Movement Disorder Society
Progress in fluorinated organically modified silicas
Authors: Jennings Abby R , Iacono Scott T 
Published: August 2015

AbstractThis perspective will highlight the significant advances in the field of fluorinated organically modified silicas occurring since 2014. After a brief introduction, an overview of the synthetic methods employed for obtaining these organic–inorganic hybrid materials with an emphasis on the lesser utilized and new synthetic methods will be given. Furthermore, novel applications beyond the more traditional non‐wetting coatings and surfaces will also be featured. © 2015 Society of Chemical Industry
End‐functionalized polylactides using a calcium‐based precatalyst: Synthesis and insights by mass spectrometry
Authors: Yildirim Ilknur , Crotty Sarah , Loh Claas H. , Festag Grit , Weber Christine , Caponi Pier‐Francesco , Gottschaldt Michael , Westerhausen Matthias , Schubert Ulrich S. 
Published: August 2015

ABSTRACTA simple and convenient method for the synthesis of end functionalized polylactides (PLAs) under mild conditions by ring opening polymerization (ROP) in the absence of potentially toxic catalysts is described. Various alcohols were used as initiators in combination with Ca[N(SiMe3)2]2(THF)2 as the precatalyst in THF at room temperature. Tailored end functionalities were obtained in a controlled fashion. Matrix‐assisted laser desorption/ionization time‐of‐flight mass spectrometry (MALDI‐ToF‐MS) and electrospray ionization quadrupole time of flight mass spectrometry (ESI‐Q‐ToF‐MS) analysis were performed to investigate the end groups. The results confirmed that the end group fidelity was maintained in the isolated PLAs. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2016, 54, 437–448
A community resource of experimental data for NMR / X‐ray crystal structure pairs
Authors: Everett John K. , Tejero Roberto , Murthy Sarath B. K. , Acton Thomas B. , Aramini James M. , Baran Michael C. , Benach Jordi , Cort John R. , Eletsky Alexander , Forouhar Farhad , Guan Rongjin , Kuzin Alexandre P. , Lee Hsiau‐Wei , Liu Gaohua , Mani Rajeswari , Mao Binchen , Mills Jeffrey L. , Montelione Alexander F. , Pederson Kari , Powers Robert , Ramelot Theresa , Rossi Paolo , Seetharaman Jayaraman , Snyder David , Swapna G. V. T. , Vorobiev Sergey M. , Wu Yibing , Xiao Rong , Yang Yunhuang , Arrowsmith Cheryl H. , Hunt John F. , Kennedy Michael A. , Prestegard James H. , Szyperski Thomas , Tong Liang , Montelione Gaetano T. 
Published: August 2015

AbstractWe have developed an online NMR / X‐ray Structure Pair Data Repository. The NIGMS Protein Structure Initiative (PSI) has provided many valuable reagents, 3D structures, and technologies for structural biology. The Northeast Structural Genomics Consortium was one of several PSI centers. NESG used both X‐ray crystallography and NMR spectroscopy for protein structure determination. A key goal of the PSI was to provide experimental structures for at least one representative of each of hundreds of targeted protein domain families. In some cases, structures for identical (or nearly identical) constructs were determined by both NMR and X‐ray crystallography. NMR spectroscopy and X‐ray diffraction data for 41 of these “NMR / X‐ray” structure pairs determined using conventional triple‐resonance NMR methods with extensive sidechain resonance assignments have been organized in an online NMR / X‐ray Structure Pair Data Repository. In addition, several NMR data sets for perdeuterated, methyl‐protonated protein samples are included in this repository. As an example of the utility of this repository, these data were used to revisit questions about the precision and accuracy of protein NMR structures first outlined by Levy and coworkers several years ago (Andrec et al., Proteins 2007;69:449–465). These results demonstrate that the agreement between NMR and X‐ray crystal structures is improved using modern methods of protein NMR spectroscopy. The NMR / X‐ray Structure Pair Data Repository will provide a valuable resource for new computational NMR methods development.
Structural, electronic, elastic, and thermodynamic properties of the spin‐gapless semiconducting Mn2CoAl inverse Heusler alloy under pressure
Authors: Chen Xiao‐Rui , Zhong Ming‐Min , Feng Yu , Zhou Ying , Yuan Hong‐Kuan , Chen Hong 
Published: August 2015

AbstractAbstractauthoren Structural, electronic, elastic, and thermodynamic properties of the spin‐gapless semiconducting (SGS) Mn2CoAl inverse Heusler alloy under pressure are investigated by using the density functional theory (DFT) and the quasi‐harmonic Debye model. The calculated equilibrium lattice parameter and SGS behavior agree with the experimental and other theoretical data. It is only when the external pressure is beyond about 25 GPa that the SGS behavior and dynamical stability are destroyed, indicating that the SGS behavior is robust against pressure less than 25 GPa in everyday experiments. Furthermore, the thermal properties, including bulk modulus B, thermal expansivity , Grüneisen parameter , heat capacity C, and Debye temperature of Mn2CoAl are evaluated up to 25 GPa. These thermodynamic properties will be referenced in the further experiments.The calculated phonon dispersion curves of Mn2CoAl at different pressures.