bluuebunny/crossref_metadata_2025 huggingface dataset:
Automating multi-step paper-based assays using integrated layering of reagents
Authors: Jahanshahi-Anbuhi Sana , Kannan Balamurali , Pennings Kevin , Monsur Ali M. , Leung Vincent , Giang Karen , Wang Jingyun , White Dawn , Li Yingfu , Pelton Robert H. , Brennan John D. , Filipe Carlos D. M.
Published: February 2017

A simple method is described to provide control over the timing and sequence of multiple events in paper-based devices.
The discovery of a pan-genotypic, primer grip inhibitor of HCV NS5B polymerase
Authors: Eastman Kyle J. , Parcella Kyle , Yeung Kap-Sun , Grant-Young Katharine A. , Zhu Juliang , Wang Tao , Zhang Zhongxing , Yin Zhiwei , Beno Brett R. , Sheriff Steven , Kish Kevin , Tredup Jeffrey , Jardel Adam G. , Halan Vivek , Ghosh Kaushik , Parker Dawn , Mosure Kathy , Fang Hua , Wang Ying-Kai , Lemm Julie , Zhuo Xiaoliang , Hanumegowda Umesh , Rigat Karen , Donoso Maria , Tuttle Maria , Zvyaga Tatyana , Haarhoff Zuzana , Meanwell Nicholas A. , Soars Matthew G. , Roberts Susan B. , Kadow John F.
Published: February 2017

A series of novel 7-azabenzofurans exhibiting pan-genotype inhibition of HCV NS5B polymerase via binding to the primer grip site is presented.
Structural diversities in Ag(i) complexes of xylyl platform based isomeric bis-NHC ligands: effects of pyridine wingtip substituents
Authors: Jana Barun , Ghosh Pradyut
Published: February 2017

In an infinite ID polymeric structure, Ag(i) atoms are arranged linearly in a xylyl platform based tetra-dentate bis-NHC ligand.
Bulk self-assembly and ionic conductivity of a block copolymer containing an azobenzene-based liquid crystalline polymer and a poly(ionic liquid)
Authors: Zhang Yu-Dong , Ping Jing , Wu Qi-Wei , Pan Hong-Bing , Fan Xing-He , Shen Zhihao , Zhou Qi-Feng
Published: February 2017

A block copolymer containing a liquid crystalline polymer and a poly(ionic liquid) self-assembles and can be used as a solid electrolyte.
Synthesis and metal–support interaction of subnanometer copper–palladium bimetallic oxide clusters for catalytic oxidation of carbon monoxide
Authors: Du Pei-Pei , Hu Xiu-Cui , Wang Xu , Ma Chao , Du Meng , Zeng Jie , Jia Chun-Jiang , Huang Yu-Ying , Si Rui
Published: February 2017

Both copper and palladium in Cu–Pd–Ce–O are oxidized with metal–support interactions of Cu–Ox–Ce and Pd–Ox–Ce species, which are active for CO oxidation.
Effect of precursor components on the photovoltaic performance of MA1−xFAxPbI3−yBry films prepared via a one-step method
Authors: Chuang Chuan Lung , Chen Chia-Yuan , Chiang Chien-Hung , Wu Chun-Guey
Published: February 2017

The morphologies of MA0.8FA0.2PbI2.85Br0.15 films prepared from solutions with different precursors are dissimilar and reveal distinct photovoltaic performances.
Tuning the stacking behaviour of a 2D covalent organic framework through non-covalent interactions
Authors: Haase F. , Gottschling K. , Stegbauer L. , Germann L. S. , Gutzler R. , Duppel V. , Vyas V. S. , Kern K. , Dinnebier R. E. , Lotsch B. V.
Published: February 2017

The distinct stacking behaviour of two related 2D covalent organic frameworks is traced back to geometric and electronic features of their building blocks. Self-complementarity and donor–acceptor-type interactions are identified as design principles to access highly crystalline COFs.
Influence of the electron donor groups on the optical and electrochemical properties of borondifluoride complexes of curcuminoid derivatives: a joint theoretical and experimental study
Authors: Canard Gabriel , Ponce-Vargas Miguel , Jacquemin Denis , Le Guennic Boris , Felouat Abdellah , Rivoal Morgane , Zaborova Elena , D'Aléo Anthony , Fages Frédéric
Published: February 2017

The optical and electrochemical properties of borondifluoride complexes of curcuminoids differently substituted with lateral aromatic and/or meso groups were systematically investigated.
Homogeneous deposition of Ni(OH)2 onto cellulose-derived carbon aerogels for low-cost energy storage electrodes
Authors: Zu Guoqing , Shen Jun , Zhang Zhihua , Zhou Bin , Wang Xiaodong , Wu Guangming , Zhang Yewen
Published: February 2017

The cellulose-derived carbon aerogel/Ni(OH)2 composites show good electrochemical performances.
Synthesis of efficient near-infrared-emitting CuInS2/ZnS quantum dots by inhibiting cation-exchange for bio application
Authors: Kim Yi su , Lee Yonghee , Kim Youngsun , Kim Donghyuk , Choi Hyung Seok , Park Jae Chul , Nam Yoon Sung , Jeon Duk Young
Published: February 2017

Near-infrared (NIR)-emitting CuInS2(CIS)/ZnS quantum dots (QDs) were synthesized, and we investigated temperature-dependence of cationic exchange during ZnS shell growth. The obtained QDs were transformed to nanocapsules for bio-application.
Effect of metal on the methanol to aromatics conversion over modified ZSM-5 in the presence of carbon dioxide
Authors: Xu Caixia , Jiang Binbo , Liao Zuwei , Wang Jingdai , Huang Zhengliang , Yang Yongrong
Published: February 2017

Interaction of catalysts' active sites with CO2affected the aromatics yield of the MTA reaction over modified catalysts in a CO2atmosphere.
Multifunctional chitosan modified Gd2O3:Yb3+,Er3+@nSiO2@mSiO2 core/shell nanoparticles for pH responsive drug delivery and bioimaging
Authors: Huang Shanshan , Ma Ping'an , Cheng Ziyong , Liu Bei , Deng Xiaoran , Xie Zhongxi , Lin Jun , Han Yanqiu
Published: February 2017

Chitosan modified Gd2O3:Yb3+,Er3+@nSiO2@mSiO2 core/shell nanoparticles were synthesized for pH responsive drug delivery and bioimaging.
Synthesis of ultraluminescent gold core–shell nanoparticles as nanoimaging platforms for biosensing applications based on metal-enhanced fluorescence
Authors: Gontero D. , Veglia A. V. , Bracamonte A. G. , Boudreau D.
Published: February 2017

Core–shell nanoparticles are versatile nanostructures that can be applied as luminescent biosensing platforms in many nanotechnological developments.
8-Styryl-substituted coralyne derivatives as DNA binding fluorescent probes
Authors: Pithan P. M. , Decker D. , Druzhinin S. I. , Ihmels H. , Schönherr H. , Voß Y.
Published: February 2017

8-Styryl-substituted coralyne derivatives bind to duplex and quadruplex DNA and may be used for fluorimetric staining of nucleoli in cells.
Highly flexible all-solid-state cable-type supercapacitors based on Cu/reduced graphene oxide/manganese dioxide fibers
Authors: Huang Miaomiao , Wang Lu , Chen Shuangbao , Kang Liping , Lei Zhibin , Shi Feng , Xu Hua , Liu Zong-Huai
Published: February 2017

An all-solid-state Cu/RGO/MnO2 fiber supercapacitor showed excellent capacitance and flexibility, and could serve as electrical cable and as energy storage device.
Synthesis of environmentally friendly, efficient and highly recyclable Lewis acid-type calix[4]arene catalysts containing flexible or bulky groups for the Mannich reaction
Authors: Sayin Serkan , Yilmaz Mustafa
Published: February 2017

Two new calix[4]arene-based Lewis acid-type catalysts containing flexible and bulky groups (2 and 3) were successfully synthesized.
Choline chloride–zinc chloride ionic liquid as a green template for the sol–gel synthesis of mesoporous titania
Authors: Preethi T. , Padmapriya M. P. , Abarna B. , Rajarajeswari G. R.
Published: February 2017

Choline chloride–zinc chloride ionic liquid has been used as a green template to synthesis highly crystalline mesoporou anatase titania.
Molecular catalysis at polarized interfaces created by ferroelectric BaTiO3
Authors: Beh Eugene S. , Basun Sergey A. , Feng Xiaofeng , Idehenre Ighodalo U. , Evans Dean R. , Kanan Matthew W.
Published: February 2017

Colloidal suspensions of ferroelectric BaTiO3 nanoparticles act as a dispersible polarized interface that can influence the selectivity of non-faradaic reactions.
Mechanism of resonant electron emission from the deprotonated GFP chromophore and its biomimetics
Authors: Bochenkova Anastasia V. , Mooney Ciarán R. S. , Parkes Michael A. , Woodhouse Joanne L. , Zhang Lijuan , Lewin Ross , Ward John M. , Hailes Helen C. , Andersen Lars H. , Fielding Helen H.
Published: February 2017

By uncovering the mechanism of UV resonant electron emission, we show that the GFP biomimetics are more stable to photooxidation.
Degradation mechanism of planar-perovskite solar cells: correlating evolution of iodine distribution and photocurrent hysteresis
Authors: Ginting Riski Titian , Jeon Mi-Kyoung , Lee Kwang-Jae , Jin Won-Yong , Kim Tae-Wook , Kang Jae-Wook
Published: February 2017

The penetration of moisture/O2 into the perovskite solar cells (PSCs) causes shifts of iodine distribution within the perovskite layer and facilitates diffusion of iodine towards the hole transporting layer. Interestingly, these negative effects can be prevented by a simple encapsulation process and further prolong the stability of PSCs.
Hierarchical walnut-like Ni0.5Co0.5O hollow nanospheres comprising ultra-thin nanosheets for advanced energy storage devices
Authors: Jiang Yuanzhi , Tang Chenguang , Zhang Hang , Shen Tianyang , Zhang Cui , Liu Shuangxi
Published: February 2017

As-prepared hierarchical Ni0.5Co0.5O hollow nanospheres comprising ultra-thin nanosheets exhibit a superior specific capacity and excellent rate performance due to the abundant active sites and fascinating narrow-gap channel.
A simple and eco-friendly one-pot synthesis of nuclease-resistant DNA–inorganic hybrid nanoflowers
Authors: Park Ki Soo , Batule Bhagwan Sahebrao , Chung Minsoo , Kang Kyoung Suk , Park Tae Jung , Kim Moon Il , Park Hyun Gyu
Published: February 2017

A simple and eco-friendly method has been developed for the one-pot synthesis of DNA–copper nanoflowers that exhibit high loading efficiencies, low cytotoxicities, and strong resistance against nucleases.
The UCP2-related mitochondrial pathway participates in rhein-induced apoptosis in HK-2 cells
Authors: Mao Yong , Zhang Mincheng , Yang Jiapei , Sun Hao , Wang Dandan , Zhang Xiaoxia , Yu Feng , Li Ji
Published: February 2017

Rhein induced apoptosis through the UCP2-related mitochondrial pathway.
Nano NiO induced liver toxicity via activating the NF-κB signaling pathway in rats
Authors: Liu Fangfang , Chang Xuhong , Tian Minmin , Zhu An , Zou Lingyue , Han Aijie , Su Li , Li Sheng , Sun Yingbiao
Published: February 2017

This study aimed to explore the role of the NF-κB signaling pathway in rat liver toxicity after nano NiO exposure.
New strategies for stationary phase integration within centrifugal microfluidic platforms for applications in sample preparation and pre-concentration
Authors: Duffy Emer , Padovani Rima , He Xiaoyun , Gorkin Robert , Vereshchagina Elizaveta , Ducrée Jens , Nesterenko Ekaterina , Nesterenko Pavel N. , Brabazon Dermot , Paull Brett , Vázquez Mercedes
Published: February 2017

Microfluidic discs integrating silica-C18 and carbon monolithic columns were developed for sample preparation.
Aromatic metamorphosis: conversion of an aromatic skeleton into a different ring system
Authors: Nogi Keisuke , Yorimitsu Hideki
Published: February 2017

This feature article presents an overview of “aromatic metamorphosis”, in which an aromatic compound is transformed into another cyclic compound.
Di- and octa-nuclear dysprosium clusters derived from pyridyl-triazole based ligand: {Dy2} showing single molecule magnetic behaviour
Authors: Akhtar Muhammad Nadeem , Liao Xiao-Fen , Chen Yan-Cong , Liu Jun-Liang , Tong Ming-Liang
Published: February 2017

DyIII-based two complexes, {Dy2} (1) and {Dy8} (2), were successfully isolated with H2bpte ligand. In1, H2bpte bearstrans,trans- while in2hascis,cis- coordination modes. {Dy2} displays the single-molecule magnet behaviour with an energy barrierUeff= 59(4) K.
Effects of halogens on European air-quality
Authors: Sherwen T. , Evans M. J. , Sommariva R. , Hollis L. D. J. , Ball S. M. , Monks P. S. , Reed C. , Carpenter L. J. , Lee J. D. , Forster G. , Bandy B. , Reeves C. E. , Bloss W. J.
Published: February 2017

Halogens (Cl, Br) have a profound influence on stratospheric ozone (O3). They (Cl, Br and I) have recently also been shown to impact the troposphere, notably by reducing the mixing ratios of O3and OH. Their potential for impacting regional air-quality is less well understood. We explore the impact of halogens on regional pollutants (focussing on O3) with the European grid of the GEOS-Chem model (0.25° × 0.3125°). It has recently been updated to include a representation of halogen chemistry. We focus on the summer of 2015 during the ICOZA campaign at the Weybourne Atmospheric Observatory on the North Sea coast of the UK. Comparisons between these observations together with those from the UK air-quality network show that the model has some skill in representing the mixing ratios/concentration of pollutants during this period. Although the model has some success in simulating the Weybourne ClNO2observations, it significantly underestimates ClNO2observations reported at inland locations. It also underestimates mixing ratios of IO, OIO, I2and BrO, but this may reflect the coastal nature of these observations. Model simulations, with and without halogens, highlight the processes by which halogens can impact O3. Throughout the domain O3mixing ratios are reduced by halogens. In northern Europe this is due to a change in the background O3advected into the region, whereas in southern Europe this is due to local chemistry driven by Mediterranean emissions. The proportion of hourly O3above 50 nmol mol−1in Europe is reduced from 46% to 18% by halogens. ClNO2from N2O5uptake onto sea-salt leads to increases in O3mixing ratio, but these are smaller than the decreases caused by the bromine and iodine. 12% of ethane and 16% of acetone within the boundary layer is oxidised by Cl. Aerosol response to halogens is complex with small (∼10%) reductions in PM2.5in most locations. A lack of observational constraints coupled to large uncertainties in emissions and chemical processing of halogens make these conclusions tentative at best. However, the results here point to the potential for halogen chemistry to influence air quality policy in Europe and other parts of the world.
Correction: Triphenylamine-based donor–π–acceptor organic phosphors: synthesis, characterization and theoretical study
Authors: Kajjam Aravind Babu , Giri Santanab , V. Sivakumar
Published: February 2017

Correction for ‘Triphenylamine-based donor–π–acceptor organic phosphors: synthesis, characterization and theoretical study’ by Aravind Babu Kajjam et al., Mater. Chem. Front., 2017, DOI: 10.1039/c6qm00031b.
Preparation of protic ionic liquids containing cyclic oligosiloxane frameworks
Authors: Hirohara T. , Kai T. , Ohshita J. , Kaneko Y.
Published: February 2017

Protic ionic liquids containing cyclic oligosiloxane frameworks, which were prepared by the hydrolytic condensation method, exhibited relatively high thermal stabilities.
Efficient trifluoromethylation of C(sp2)–H functionalized α-oxoketene dithioacetals: a route to the regioselective synthesis of functionalized trifluoromethylated pyrazoles
Authors: Sharma N. , Kumari N. , Chundawat T. S. , Kumar S. , Bhagat S.
Published: February 2017

An operationally simple approach for regioselective construction of substituted trifluoromethylated pyrazoles via ligand free nucleophilic trifluoromethylation of iodo-substituted α-oxoketene dithioacetals.
Pyrite FeS2microspheres anchoring on reduced graphene oxide aerogel as an enhanced electrode material for sodium-ion batteries
Authors: Chen Weihua , Qi Shihan , Guan Linquan , Liu Chuntai , Cui Shizhong , Shen Changyu , Mi Liwei
Published: February 2017

A novel electrode material of FeS2microspheres anchoring on graphene aerogel by C–N, Si–O bonds was constructed. This well-designed composite exhibited excellent rate and cyclic performances for sodium ion batteries.
Hydrogen-induced magnesium–zirconium interfacial coupling: enabling fast hydrogen sorption at lower temperatures
Authors: Ding Xiaoli , Li Yongtao , Fang Fang , Sun Dalin , Zhang Qingan
Published: February 2017

The construction of energy-favorable Mg–Zr–H interfaces provides channels to control hydrogen transfer to realize fast storage in Mg-based materials.
‘Thermal substitution’ for preparing ternary BCN nanosheets with enhanced and controllable nonlinear optical performance
Authors: Ma Fukun , Wang Mengxia , Shao Yongliang , Wang Lijuan , Wu Yongzhong , Wang Zhengping , Hao Xiaopeng
Published: February 2017

A novel ‘thermal substitution’ method is used to prepare BCN nanosheets and the as-obtained nanosheets show controllable NLO properties.
The Use of Technology for Phone and Face-to-Face Communication After Total Laryngectomy
Authors: Childes Jana M. , Palmer Andrew D. , Fried-Oken Melanie , Graville Donna J.
Published: February 2017

Purpose

The purpose of this article is to describe the characteristics and experiences of individuals who use technology to support telephone or face-to-face communication after total laryngectomy.

Method

An online questionnaire was used to identify potential participants. Seventeen individuals met inclusion criteria and participated in an in-depth survey. They were compared with a reference group matched for age, gender, and time postsurgery who did not use these technologies. Open-ended responses were summarized.

Results

Compared with the matched reference group, individuals who used technology to support verbal communication had undergone more aggressive cancer treatment and used more communication methods. They were less likely to use an alaryngeal speech method, had greater difficulty over the telephone, and used more repair strategies in face-to-face communication. The 2 groups did not differ significantly in the frequency or success of their communication, however. Open-ended responses revealed great variety with regard to their reasons, purposes, and timing of technology use.

Conclusions

There is a subset of individuals using technology to support verbal communication very successfully after laryngectomy. Usage was not limited to those who were unable to communicate verbally and often continued long after the initial postoperative period in many settings, for various purposes, and in combination with other methods of communication.
Prior History of Feeding–Swallowing Difficulties in Children With Language Impairment
Authors: Malas Kathy , Trudeau Natacha , Giroux Marie-Claude , Gauthier Lisanne , Poulin Simone , McFarland David H.
Published: February 2017

Purpose

This study updated and extended our previous investigation (Malas et al., 2015) of feeding–swallowing difficulties and concerns (FSCs) in children with language impairments (LI) by using more stringent inclusion criteria and targeting children earlier in the care delivery pathway.

Method

Retrospective analyses were performed on the clinical files of 29 children (average age: 60 months,SD= 9.0) diagnosed as having LI using standardized testing, nonstandardized testing and final speech-language pathologist judgment. The files of children born prematurely or with a history of anatomical, structural, neurodevelopmental, cognitive, sensory, motor, or speech disorders were excluded. Literature-based indicators were used to determine the prevalence of difficulties in sucking, food transition, food selectivity, and salivary control. Values were compared with the general population estimate of Lindberg et al. (1992).

Results

A significantly higher percentage of histories of FSCs (48%) were found in the files of children with LI when compared with the population estimate (χ2= 13.741,df= 1,p< .001). Difficulties in food transition (31%) and food selectivity (14%) were the most frequent. Data confirm and extend our previous findings and suggest that a previous history of FSCs may characterize children with LI early in their care delivery pathway.
Deficits in Coordinative Bimanual Timing Precision in Children With Specific Language Impairment
Authors: Vuolo Janet , Goffman Lisa , Zelaznik Howard N.
Published: February 2017

Purpose

Our objective was to delineate components of motor performance in specific language impairment (SLI); specifically, whether deficits in timing precision in one effector (unimanual tapping) and in two effectors (bimanual clapping) are observed in young children with SLI.

Method

Twenty-seven 4- to 5-year-old children with SLI and 21 age-matched peers with typical language development participated. All children engaged in a unimanual tapping and a bimanual clapping timing task. Standard measures of language and motor performance were also obtained.

Results

No group differences in timing variability were observed in the unimanual tapping task. However, compared with typically developing peers, children with SLI were more variable in their timing precision in the bimanual clapping task. Nine of the children with SLI performed greater than 1
SD
below the mean on a standardized motor assessment. The children with low motor performance showed the same profile as observed across all children with SLI, with unaffected unimanual and impaired bimanual timing precision.

Conclusions

Although unimanual timing is unaffected, children with SLI show a deficit in timing that requires bimanual coordination. We propose that the timing deficits observed in children with SLI are associated with the increased demands inherent in bimanual performance.
Evolution over time of the Milky Way’s disc shape
Authors: Amôres E. B. , Robin A. C. , Reylé C.
Published: February 2017

Context. Galactic structure studies can be used as a path to constrain the scenario of formation and evolution of our Galaxy. The dependence with the age of stellar population parameters would be linked with the history of star formation and dynamical evolution.

Aims. We aim to investigate the structures of the outer Galaxy, such as the scale length, disc truncation, warp and flare of the thin disc and study their dependence with age by using 2MASS data and a population synthesis model (the so-called Besançon Galaxy Model).

Methods. We have used a genetic algorithm to adjust the parameters on the observed colour–magnitude diagrams at longitudes 80° ≤ ℓ ≤ 280° for | b | ≤ 5.5°. We explored parameter degeneracies and uncertainties.

Results. We identify a clear dependence of the thin disc scale length, warp and flare shapes with age. The scale length is found to vary between 3.8 kpc for the youngest to about 2 kpc for the oldest. The warp shows a complex structure, clearly asymmetrical with a node angle changing with age from approximately 165° for old stars to 195° for young stars. The outer disc is also flaring with a scale height that varies by a factor of two between the solar neighbourhood and a Galactocentric distance of 12 kpc.

Conclusions. We conclude that the thin disc scale length is in good agreement with the inside-out formation scenario and that the outer disc is not in dynamical equilibrium. The warp deformation with time may provide some clues to its origin.
A Fatal Sinogenic Brain Abscess in Pregnancy: Case Report and Review of Literature
Authors: Bahrami Reza , Safari Hossein
Published: February 2017

Cerebral abscess is an extremely rare complication of pregnancy. Among reported cases of pregnancy brain abscess, most patients have shown a good neurologic outcome. Herein, we present a 25-year-old pregnant woman at 28 weeks' gestation with acute loss of consciousness and sudden brain herniation. The patient underwent an emergency craniotomy and brain abscess was evacuated, but she died after surgery. Rapid deterioration and fatal brain herniation were unique among other reports of sinogenic brain abscess during pregnancy.
Influence of Dyslipidemia on the Quality of Sexual Life in Women in the Menacme using a Combined Oral Contraceptive
Authors: Strufaldi Rodolfo , Pompei Luciano , Steiner Marcelo , Fernandes César
Published: February 2017

Purpose Female sexual dysfunction is a complex and common condition that affects women, and the relationship between sexual function and dyslipidemia is poorly studied. This study aims to assess this relationship in the reproductive life women in the menacme who use combined oral contraceptives (COCs).

Methods A total of 49 healthy women who were sexually active received COC pills that contained ethinylestradiol 30 mcg (EE30) plus levonorgestrel 150 mcg (LNG150). The women were divided into two groups according to their lipid profiles. Dyslipidemia was defined as a high-density lipoprotein (HDL) level < 50 mg/dL or a low-density lipoprotein (LDL) level > 130 mg/dL. Sexual function was assessed using the Female Sexual Function Index (FSFI) Questionnaire. Lipid and lipoprotein parameters were obtained at baseline and after the sixth cycle.

Results After six cycles of the COCs, the total cholesterol and LDL cholesterol levels in the women with a LDL level > 130 mg/dL decreased by 14.7% and 22.1% respectively. In the women with a HDL level < 50 mg/dL at baseline, the HDL level increased by 15.5% at the end of the study. The arousal and orgasm domains and the FSFI total scores significantly increased in women with and without dyslipidemia. The desire and satisfaction domains increased only in the group without dyslipidemia at the end of the treatment period.

Conclusions The EE30/LNG150 formulation increased the sexual function and it was only positively correlated with the HDL cholesterol level. These data indicated a low correlation between sexual function and the changes in the lipid and lipoprotein metabolism.
Metabolische Knochenkrankheit: Osteomalazie
Authors: Reuss-Borst Monika , Lange Uwe
Published: February 2017

Die Osteomalazie ist eine seltene Erkrankung des Knochenstoffwechsels, die mit einer verminderten Knochenmineralisation einhergeht. Ursächlich sind meist ein Vitamin-D-Mangel oder eine Störung des Phosphatstoffwechsels (sog. hypophosphatämische Osteomalazie). Leitsymptome der Osteomalazie sind dumpfe, lokalisierte oder auch generalisierte Knochenschmerzen, Muskelschwäche und -krämpfe sowie eine gehäufte Sturzneigung. Differenzialdiagnostisch müssen vor allem rheumatische Erkrankungen wie z. B. Polymyalgia rheumatica, rheumatoide Arthritis, Myositiden und Fibromyalgie-Syndrom ausgeschlossen werden. Im Labor sind eine Erhöhung der alkalischen Phosphatase sowie ein erniedrigtes Serum-Phosphat und/oder 25-OH-Vitamin D3 für eine Osteomalazie wegweisend. Die Übergänge von einem Vitamin D-Mangel zur manifesten Osteomalazie sind fließend. In unklaren Fällen kann die Diagnose einer Osteomalazie durch eine Knochenbiopsie aus dem Beckenkamm gesichert werden. Die Therapie umfasst im Wesentlichen die Gabe von Vitamin D und Calcium, bei Resorptionsproblemen ggf. auch parenteral. Bei Phosphatverlust-Syndromen ist die Substitution von Phosphat meist Therapie der Wahl.
Artificial neural network for the configuration problem in solids
Authors: Ji Hyunjun , Jung Yousung
Published: February 2017

A machine learning approach based on the artificial neural network (ANN) is applied for the configuration problem in solids. The proposed method provides a direct mapping from configuration vectors to energies. The benchmark conducted for the M1 phase of Mo–V–Te–Nb oxide showed that only a fraction of configurations needs to be calculated, thus the computational burden significantly decreased, by a factor of 20–50, with R2 = 0.96 and MAD = 0.12 eV. It is shown that ANN can also handle the effects of geometry relaxation when properly trained, resulting in R2 = 0.95 and MAD = 0.13 eV.
Preface: Special Topic on Atomic and Molecular Layer Processing: Deposition, Patterning, and Etching
Authors: Engstrom James R. , Kummel Andrew C.
Published: February 2017

Thin film processing technologies that promise atomic and molecular scale control have received increasing interest in the past several years, as traditional methods for fabrication begin to reach their fundamental limits. Many of these technologies involve at their heart phenomena occurring at or near surfaces, including adsorption, gas-surface reactions, diffusion, desorption, and re-organization of near-surface layers. Moreover many of these phenomena involve not just reactions occurring under conditions of local thermodynamic equilibrium but also the action of energetic species including electrons, ions, and hyperthermal neutrals. There is a rich landscape of atomic and molecular scale interactions occurring in these systems that is still not well understood. In this Special Topic Issue of The Journal of Chemical Physics, we have collected recent representative examples of work that is directed at unraveling the mechanistic details concerning atomic and molecular layer processing, which will provide an important framework from which these fields can continue to develop. These studies range from the application of theory and computation to these systems to the use of powerful experimental probes, such as X-ray synchrotron radiation, probe microscopies, and photoelectron and infrared spectroscopies. The work presented here helps in identifying some of the major challenges and direct future activities in this exciting area of research involving atomic and molecular layer manipulation and fabrication.
Reaction rates for reaction-diffusion kinetics on unstructured meshes
Authors: Hellander Stefan , Petzold Linda
Published: February 2017

The reaction-diffusion master equation is a stochastic model often utilized in the study of biochemical reaction networks in living cells. It is applied when the spatial distribution of molecules is important to the dynamics of the system. A viable approach to resolve the complex geometry of cells accurately is to discretize space with an unstructured mesh. Diffusion is modeled as discrete jumps between nodes on the mesh, and the diffusion jump rates can be obtained through a discretization of the diffusion equation on the mesh. Reactions can occur when molecules occupy the same voxel. In this paper, we develop a method for computing accurate reaction rates between molecules occupying the same voxel in an unstructured mesh. For large voxels, these rates are known to be well approximated by the reaction rates derived by Collins and Kimball, but as the mesh is refined, no analytical expression for the rates exists. We reduce the problem of computing accurate reaction rates to a pure preprocessing step, depending only on the mesh and not on the model parameters, and we devise an efficient numerical scheme to estimate them to high accuracy. We show in several numerical examples that as we refine the mesh, the results obtained with the reaction-diffusion master equation approach those of a more fine-grained Smoluchowski particle-tracking model.
Semi-empirical refinements of crystal structures using 17O quadrupolar-coupling tensors
Authors: Holmes Sean T. , Iuliucci Robbie J. , Mueller Karl T. , Dybowski Cecil
Published: February 2017

We demonstrate a modification of Grimme’s two-parameter empirical dispersion force field (referred to as the PW91-D2* method), in which the damping function has been optimized to yield geometries that result in predictions of the principal values of 17O quadrupolar-coupling tensors that are systematically in close agreement with experiment. The predictions of 17O quadrupolar-coupling tensors using PW91-D2*-refined structures yield a root-mean-square deviation (RMSD) (0.28 MHz) for twenty-two crystalline systems that is smaller than the RMSD for predictions based on X-ray diffraction structures (0.58 MHz) or on structures refined with PW91 (0.53 MHz). In addition, 13C, 15N, and 17O chemical-shift tensors and 35Cl quadrupolar-coupling tensors determined with PW91-D2*-refined structures are compared to the experiment. Errors in the prediction of chemical-shift tensors and quadrupolar-coupling tensors are, in these cases, substantially lowered, as compared to predictions based on PW91-refined structures. With this PW91-D2*-based method, analysis of 42 17O chemical-shift-tensor principal components gives a RMSD of only 18.3 ppm, whereas calculations on unrefined X-ray structures give a RMSD of 39.6 ppm and calculations of PW91-refined structures give an RMSD of 24.3 ppm. A similar analysis of 35Cl quadrupolar-coupling tensor principal components gives a RMSD of 1.45 MHz for the unrefined X-ray structures, 1.62 MHz for PW91-refined structures, and 0.59 MHz for the PW91-D2*-refined structures.
Mode specific excited state dynamics study of bis(phenylethynyl)benzene from ultrafast Raman loss spectroscopy
Authors: Roy Khokan , Kayal Surajit , Ariese Freek , Beeby Andrew , Umapathy Siva
Published: February 2017

Femtosecond transient absorption (fs-TA) and Ultrafast Raman Loss Spectroscopy (URLS) have been applied to reveal the excited state dynamics of bis(phenylethynyl)benzene (BPEB), a model system for one-dimensional molecular wires that have numerous applications in opto-electronics. It is known from the literature that in the ground state BPEB has a low torsional barrier, resulting in a mixed population of rotamers in solution at room temperature. For the excited state this torsional barrier had been calculated to be much higher. Our femtosecond TA measurements show a multi-exponential behaviour, related to the complex structural dynamics in the excited electronic state. Time-resolved, excited state URLS studies in different solvents reveal mode-dependent kinetics and picosecond vibrational relaxation dynamics of high frequency vibrations. After excitation, a gradual increase in intensity is observed for all Raman bands, which reflects the structural reorganization of Franck-Condon excited, non-planar rotamers to a planar conformation. It is argued that this excited state planarization is also responsible for its high fluorescence quantum yield. The time dependent peak positions of high frequency vibrations provide additional information: a rapid, sub-picosecond decrease in peak frequency, followed by a slower increase, indicates the extent of conjugation during different phases of excited state relaxation. The CC triple (–C≡C–) bond responds somewhat faster to structural reorganization than the CC double (>C=C<) bonds. This study deepens our understanding of the excited state of BPEB and analogous linear pi-conjugated systems and may thus contribute to the advancement of polymeric “molecular wires.”
Design, construction, and performance of a device for directional recrystallization of metallic alloys
Authors: Vallejos J. M. , Leonard M. E. , Sobrero C. E. , La Roca P. M. , Druker A. V. , Malarria J. A.
Published: February 2017

A device was designed to apply the directional recrystallization method to Fe-based alloys in order to obtain bamboo-like microstructures. This microstructure is suitable for improving creep properties and resistance to fatigue in some alloys and for enhancing pseudoelastic properties in shape memory alloys. The design and construction of a flat coil are described in detail. In addition, we developed an electromechanical system to control the movement of a wire within the flat coil. The construction details and system performance are presented. Furthermore, metallographic studies taken from the directionally recrystallized low-carbon steel samples are shown. Nearly monocrystalline and bamboo-like microstructures were achieved in the steel wires.
Ionization of CO in radio-frequency electric field
Authors: Aoneas M. M. , Vojnović M. M. , Ristić M. M. , Vićić M. D. , Poparić G. B.
Published: February 2017

The rate coefficients for the electron impact ionization of the CO molecule have been calculated in the presence of the radio-frequency (RF) electric field. The non-equilibrium electron energy distribution functions, used for the rate coefficient calculations, were generated by using a Monte Carlo simulation. The rate coefficients were obtained, time resolved within one period, in the frequency range from 13.56 up to 500 MHz, at effective reduced electric field values up to 700 Td. A temporal behavior of the rate coefficients under the influence of magnitude and frequency of the fields has been studied. The total ionization rate coefficients and the rate coefficients for the production of different ion fragments have been period averaged and presented in the order to be of use for practical implementation in the RF discharges in CO. Also, the temporal characteristics of the electron energy distribution functions and the diffusion coefficients have been studied separately revealing some interesting features in their time dependence within the period of electric field oscillations.
Blazed diffraction gratings produced by ion bombardment of pre-patterned solid surfaces
Authors: Harrison Matt P. , Bradley R. Mark
Published: February 2017

We propose a method of producing high quality blazed gratings and carry out simulations of it. By combining the near perfect periodicity produced by conventional lithographic methods with the tendency of ion sputtering to produce terraced topographies, this fabrication procedure could produce highly ordered, faceted surfaces on amorphous materials. Our approach differs from previous uses of ion bombardment to fabricate blazed gratings, and has the unique advantage that it could be used as the initial step in the fabrication of high efficiency multilayer-coated blazed gratings. Our numerical investigations of the relevant equations of motion demonstrate that our method produces efficient blazed gratings for a broad range of parameter values. We also develop concrete predictions regarding the optimal implementation of our proposed procedure, and show that high quality blazed gratings can emerge even if additional linear or nonlinear terms are present in the equation of motion.
Alloying propagation in nanometric Ni/Al multilayers: A molecular dynamics study
Authors: Turlo V. , Politano O. , Baras F.
Published: February 2017

In nanometric metallic multilayers such as Ni/Al, the alloying reaction proceeds in the form of a propagating wave. We studied the different phase transformations involved in the reactive wave propagation by means of molecular dynamics. The focus was on a specific regime that involves melting of reactants, intermixing of reactants, and formation of an intermetallic compound. We found that the wave consists of two stages. The first front is associated with a dissolution process and propagates at several meters per second, while the second front is due to the crystallization of the final product and is slower, leading to a specific microstructure with alternated large grains of NiAl and liquid regions in the front propagation direction. Three main exothermic processes were identified, including grain coarsening. Their respective contributions were evaluated. We developed a new texture analysis tool that allowed us to follow the evolution of the microstructure and the dynamics of the grain orientation.
Mitigating thermal runaway of lithium-ion battery through electrolyte displacement
Authors: Shi Yang , Noelle Daniel J. , Wang Meng , Le Anh V. , Yoon Hyojung , Zhang Minghao , Meng Ying Shirley , Fan Jiang , Wu Dengguo , Qiao Yu
Published: February 2017

Alkanes are investigated as thermal-runaway retardants (TRR) for lithium-ion battery (LIB). TRR is a chemical that can rapidly terminate exothermic reactions in LIB. Under normal working conditions, TRR is sealed in separate packages in the LIB cell, and upon mechanical abuse, it is released to suppress heat generation. The alkanes under investigation include octane, pentadecane, and icosane, among which pentadecane has the highest thermal-runaway mitigation (TRM) efficiency. In nail penetration test on coin cells, ∼4 wt. % pentadecane reduced the maximum temperature by ∼60%; in impact test on pouch cells, ∼5 wt. % pentadecane reduced the maximum temperature by ∼90%. The high TRM efficiency of pentadecane is attributed to its high wettability to separator and its immiscibility with electrolyte. By forming a physical barrier between the cathode and anode, pentadecane interrupts lithium ion (Li+) transport and increases the charge transfer resistance by nearly two orders of magnitude. The diffusion rate of pentadecane in the electrode layer stack was measured to be ∼580 μm/s.
Coherent supercontinuum generation from 1.4 to 4 μm in a tapered fluorotellurite microstructured fiber pumped by a 1980 nm femtosecond fiber laser
Authors: Li Nan , Wang Fang , Yao Chuanfei , Jia Zhixu , Zhang Lei , Feng Yan , Hu Minglie , Qin Guanshi , Ohishi Yasutake , Qin Weiping
Published: February 2017

Coherent supercontinuum light expanding from 1.4 to 4 μm is generated in a 4 cm long tapered fluorotellurite microstructured fiber (MF) pumped by a 1980 nm femtosecond fiber laser. The spectral broadening in the tapered fluorotellurite MF is caused by self-phase modulation, the Raman soliton, and red-shifted dispersive wave generation. Our results show that tapered fluorotellurite MFs are promising nonlinear medium for generating coherent broadband mid-infrared supercontinuum light.
Strained GaN quantum-well FETs on single crystal bulk AlN substrates
Authors: Qi Meng , Li Guowang , Ganguly Satyaki , Zhao Pei , Yan Xiaodong , Verma Jai , Song Bo , Zhu Mingda , Nomoto Kazuki , Xing Huili (Grace) , Jena Debdeep
Published: February 2017

We report the first realization of molecular beam epitaxy (MBE) grown strained GaN quantum well field-effect transistors on single-crystal bulk AlN substrates. The fabricated double heterostructure FETs exhibit a two-dimensional electron gas (2DEG) density in the excess of 2 × 1013/cm2. The ohmic contacts to the 2DEG channel were formed by the n+ GaN MBE regrowth process, with a contact resistance of 0.13 Ω · mm. The Raman spectroscopy using the quantum well as an optical marker reveals the strain in the quantum well and strain relaxation in the regrown GaN contacts. A 65-nm-long rectangular-gate device showed a record high DC drain current drive of 2.0 A/mm and peak extrinsic transconductance of 250 mS/mm. Small-signal RF performance of the device achieved the current gain cutoff frequency fT∼120 GHz. The DC and RF performances demonstrate that bulk AlN substrates offer an attractive alternative platform for strained quantum well nitride transistors for the future high-voltage and high-power microwave applications.
The physical analysis on electrical junction of junctionless FET
Authors: Chen Lun-Chun , Yeh Mu-Shih , Lin Yu-Ru , Lin Ko-Wei , Wu Min-Hsin , Thirunavukkarasu Vasanthan , Wu Yung-Chun
Published: February 2017

We propose the concept of the electrical junction in a junctionless (JL) field-effect-transistor (FET) to illustrate the transfer characteristics of the JL FET. In this work, nanowire (NW) junctionless poly-Si thin-film transistors are used to demonstrate this conception of the electrical junction. Though the dopant and the dosage of the source, of the drain, and of the channel are exactly the same in the JL FET, the transfer characteristics of the JL FET is similar to these of the conventional inversion-mode FET rather than these of a resistor, which is because of the electrical junction at the boundary of the gate and the drain in the JL FET. The electrical junction helps us to understand the JL FET, and also to explain the superior transfer characteristic of the JL FET with the gated raised S/D (Gout structure) which reveals low drain-induced-barrier-lowering (DIBL) and low breakdown voltage of ion impact ionization.
Terahertz plasmonic rectification in a spatially periodic graphene
Authors: Fateev D. V. , Mashinsky K. V. , Popov V. V.
Published: February 2017

The plasmonic terahertz detection in a dual grating-gate graphene structure with an asymmetric unit cell is studied theoretically using a hydrodynamic approach. Two plasmonic effects of rectification of terahertz radiation—the differential plasmonic drag of charge carriers and the plasmonic electron-hole ratchet—are introduced and investigated. The plasmonic electron-hole ratchet effect appears only if the carriers of opposite signs are there in graphene under different subgratings of the dual grating gate. We demonstrate that the electron-hole ratchet effect dominates in the terahertz frequency range.
Soft magnetic properties and damping parameter of (FeCo)-Al alloy thin films
Authors: Kanada Isao , Cruce Alex , Mewes Tim , Wu Shuang , Mewes Claudia , Mankey Gary , Suzuki Takao
Published: February 2017

For high frequency device applications, a systematic study of the soft magnetic properties and magnetization dynamics of (FeCo)-Al alloy thin films has been carried out. A low effective damping parameter αeff of 0.002 and a high saturation magnetization of about 1,800 emu/cc are obtained at y=0.2∼0.3 for (Fe1-yCoy)98Al2 alloy thin films deposited onto fused silica and MgO(100) at an ambient temperature during deposition. Those films are of the bcc structure with the <110> orientation normal to the film plane. They possess a columnar structure, grown along the film normal. The column width is found to be about 20 nm for y=0.25. It is concluded that the (FeCo)-Al thin films with a damping parameter as low as 0.002 and high saturation magnetization of about 1,800 emu/cc have been successfully fabricated, and that they are potential for future high frequency device applications.
Cooperative and noncooperative magnetization reversal in alnicos
Authors: Skomski Ralph , Ke Liqin , Kramer Matthew J. , Anderson Iver E. , Wang C. Z. , Zhang W. Y. , Shield Jeff E. , Sellmyer D. J.
Published: February 2017

It is investigated how magnetostatic interactions affect the coercivity of alnico-type magnets. Starting from exact micromagnetic relations, we analyze two limits, namely cooperative reversal processes operative on short lengths scales and noncooperative reversal processes on long length scales. In alnicos, intrawire interactions are predominantly cooperative, whereas interwire effects are typically noncooperative. However, the transition between the regimes depends on feature size and hysteresis-loop shape, and interwire cooperative effects are largest for nearly rectangular loops. Our analysis revises the common shape-anisotropy interpretation of alnicos.
Near infrared and extreme ultraviolet light pulses induced modifications of ultrathin Co films
Authors: Kisielewski Jan , Sveklo Iosif , Kurant Zbigniew , Bartnik Andrzej , Jakubowski Marcin , Dynowska Elżbieta , Klinger Dorota , Sobierajski Ryszard , Wawro Andrzej , Maziewski Andrzej
Published: February 2017

We report on comparative study of magnetic properties of Pt/Co/Pt trilayers after irradiation with different light sources. Ultrathin Pt/Co/Pt films were deposited by molecular beam epitaxy technique on sapphire (0001) substrates. Pt buffers were grown at room temperature (RT) and at 750°C (high temperature, HT). The samples were irradiated with a broad range of light energy densities (up to film ablation) using two different single pulse irradiation sources: (i) 40 fs laser with 800 nm wavelength and (ii) 3 ns laser-plasma source of extreme ultraviolet (EUV) with the most intense emission centered at 11 nm. The light pulse-driven irreversible structural and as a consequence, magnetic modifications were investigated using polar magneto-optical Kerr effect-based microscopy and atomic and magnetic force microscopies. The light pulse-induced transitions from the out-of-plane to in-plane magnetization state, and from in-plane to out-of-plane, were observed for both types of samples and irradiation methods. Diagrams of the magnetic states as a function of the Co layer thickness and energy density of the absorbed femtosecond pulses were constructed for the samples with both the RT and HT buffers. The energy density range responsible for the creation of the out-of-plane magnetization was wider for the HT than for RT buffer. This is correlated with the higher (for HT) crystalline quality and much smoother Pt/Co surface deduced from the X-ray diffraction studies. Submicrometer magnetic domains were observed in the irradiated region while approaching the out-of-plane magnetization state. Changes of Pt/Co/Pt structures are discussed for both types of light pulses.