bluuebunny/crossref_metadata_2025 huggingface dataset:
Growing Oriented Layers of Bi4Ti3O12 in Bi2O3/TiO2/SiO2/Nd2O3/Al2O3 Glass-Ceramics by Melt Quenching
Authors: Wisniewski Wolfgang , Slavov Stanislav , Rüssel Christian , Dimitriev Yanko
Published: May 2018

A glass melt with the composition 24Bi2O3/40TiO2/10SiO2/10Nd2O3/16 Al2O3 was prepared and rapidly quenched between two copper blocks (sample A). A part of this glass was subsequently crystallised at 800 °C for 8 h (sample B). For the preparation of another two samples, the melt was slowly cooled on a cooper plate (sample C) or cast into a graphite mould and subsequently thermally treated at 300 °C for 3 h (sample D). As shown by X-ray diffraction (XRD) and scanning electron microscopy (SEM) including energy dispersive X-ray spectroscopy (EDXS) and electron backscatter diffraction (EBSD) measurements, the rapidly cooled samples contained notable amounts of uncrystallised glassy phase next to the Aurivillius phase Bi4Ti3O12. The latter occurred in higher concentrations in all other samples and formed oriented layers. Minor concentrations of Bi2Al4O9 and Al2O3 were also detected in the microstructure.
NNMT activation can contribute to the development of fatty liver disease by modulating the NAD
+
metabolism
Authors: Komatsu Motoaki , Kanda Takeshi , Urai Hidenori , Kurokochi Arata , Kitahama Rina , Shigaki Shuhei , Ono Takashi , Yukioka Hideo , Hasegawa Kazuhiro , Tokuyama Hirobumi , Kawabe Hiroshi , Wakino Shu , Itoh Hiroshi
Published: May 2018

Nicotinamide N-methyltransferase (NNMT) catalyses the reaction between nicotinamide (NAM) and S-adenosylmethionine to produce 1-methylnicotinamide and S-adenosylhomocysteine. Recently, this enzyme has also been reported to modulate hepatic nutrient metabolism, but its role in the liver has not been fully elucidated. We developed transgenic mice overexpressing NNMT to elucidate its role in hepatic nutrient metabolism. When fed a high fat diet containing NAM, a precursor for nicotinamide adenine dinucleotide (NAD)+, these NNMT-overexpressing mice exhibit fatty liver deterioration following increased expression of the genes mediating fatty acid uptake and decreased very low-density lipoprotein secretion. NNMT overactivation decreased the NAD+ content in the liver and also decreased gene activity related to fatty acid oxidation by inhibiting NAD+–dependent deacetylase Sirt3 function. Moreover, the transgenic mice showed liver fibrosis, with the induction of inflammatory and fibrosis genes. Induced NNMT expression decreased the tissue methylation capacity, thereby reducing methylation of the connective tissue growth factor (CTGF) gene promoter, resulting in increased CTGF expression. These data indicate that NNMT links the NAD+ and methionine metabolic pathways and promotes liver steatosis and fibrosis. Therefore, targeting NNMT may serve as a therapeutic strategy for treating fatty liver and fibrosis.
Publisher Correction: Impaired photosynthesis and increased leaf
construction costs may induce floral stress during episodes of global warming over
macroevolutionary timescales
Authors: Haworth Matthew , Belcher Claire M. , Killi Dilek , Dewhirst Rebecca A. , Materassi Alessandro , Raschi Antonio , Centritto Mauro
Published: May 2018

A correction to this article has been published and is linked from the
HTML and PDF versions of this paper. The error has not been fixed in the
paper.
The development of cross-cultural recognition of vocal emotion during childhood and adolescence
Authors: Chronaki Georgia , Wigelsworth Michael , Pell Marc D. , Kotz Sonja A.
Published: May 2018

Humans have an innate set of emotions recognised universally. However, emotion recognition also depends on socio-cultural rules. Although adults recognise vocal emotions universally, they identify emotions more accurately in their native language. We examined developmental trajectories of universal vocal emotion recognition in children. Eighty native English speakers completed a vocal emotion recognition task in their native language (English) and foreign languages (Spanish, Chinese, and Arabic) expressing anger, happiness, sadness, fear, and neutrality. Emotion recognition was compared across 8-to-10, 11-to-13-year-olds, and adults. Measures of behavioural and emotional problems were also taken. Results showed that although emotion recognition was above chance for all languages, native English speaking children were more accurate in recognising vocal emotions in their native language. There was a larger improvement in recognising vocal emotion from the native language during adolescence. Vocal anger recognition did not improve with age for the non-native languages. This is the first study to demonstrate universality of vocal emotion recognition in children whilst supporting an “in-group advantage” for more accurate recognition in the native language. Findings highlight the role of experience in emotion recognition, have implications for child development in modern multicultural societies and address important theoretical questions about the nature of emotions.
Cross-modal perception of human emotion in domestic horses (Equus caballus)
Authors: Nakamura Kosuke , Takimoto-Inose Ayaka , Hasegawa Toshikazu
Published: May 2018

Humans have domesticated many kinds of animals in their history. Dogs and horses have particularly close relationships with humans as cooperative partners. However, fewer scientific studies have been conducted on cognition in horses compared to dogs. Studies have shown that horses cross-modally distinguish human facial expressions and recognize familiar people, which suggests that they also cross-modally distinguish human emotions. In the present study, we used the expectancy violation method to investigate whether horses cross-modally perceive human emotions. Horses were shown a picture of a human facial expression on a screen, and they then heard a human voice from the speaker before the screen. The emotional values of the visual and auditory stimuli were the same in the congruent condition and different in the incongruent condition. Horses looked at the speaker significantly longer in the incongruent condition than in the congruent condition when they heard their caretaker’s voices but not when they heard the stranger voice. In addition, they responded significantly more quickly to the voice in the incongruent condition than in the congruent one. To the best of our knowledge, this is the first study to show that horses cross-modally recognized the emotional states of their caretakers and strangers.
Dengue envelope-based ‘four-in-one’ virus-like particles produced using Pichia pastoris induce enhancement-lacking, domain III-directed tetravalent neutralising antibodies in mice
Authors: Rajpoot Ravi Kant , Shukla Rahul , Arora Upasana , Swaminathan Sathyamangalam , Khanna Navin
Published: May 2018

Dengue is a significant public health problem worldwide, caused by four antigenically distinct mosquito-borne dengue virus (DENV) serotypes. Antibodies to any given DENV serotype which can afford protection against that serotype tend to enhance infection by other DENV serotypes, by a phenomenon termed antibody-dependent enhancement (ADE). Antibodies to the viral pre-membrane (prM) protein have been implicated in ADE. We show that co-expression of the envelope protein of all four DENV serotypes, in the yeast Pichia pastoris, leads to their co-assembly, in the absence of prM, into tetravalent mosaic VLPs (T-mVLPs), which retain the serotype-specific antigenic integrity and immunogenicity of all four types of their monomeric precursors. Following a three-dose immunisation schedule, the T-mVLPs elicited EDIII-directed antibodies in mice which could neutralise all four DENV serotypes. Importantly, anti-T-mVLP antibodies did not augment sub-lethal DENV-2 infection of dengue-sensitive AG129 mice, based on multiple parameters. The ‘four-in-one’ tetravalent T-mVLPs possess multiple desirable features which may potentially contribute to safety (non-viral, prM-lacking and ADE potential-lacking), immunogenicity (induction of virus-neutralising antibodies), and low cost (single tetravalent immunogen produced using P. pastoris, an expression system known for its high productivity using simple inexpensive media). These results strongly warrant further exploration of this vaccine candidate.
Interleukin-9 promotes early mast cell-mediated expulsion of Strongyloides ratti but is dispensable for generation of protective memory
Authors: Reitz Martina , Hartmann Wiebke , Rüdiger Nikolas , Orinska Zane , Brunn Marie-Luise , Breloer Minka
Published: May 2018

IL-9 is a cytokine with pleiotropic function that mediates allergic inflammation and immunity to intestinal helminth parasites. Accumulating evidence suggests that IL-9 acts via both, initiation and regulation of adaptive immune responses and direct activation of intestinal effector pathways. Here we use IL-9 receptor deficient mice on BALB/c and C57BL/6 genetic background to dissect effector and regulatory functions of IL-9 during infection with the parasitic nematodeStrongyloides ratti. IL-9 receptor-deficient mice displayed increased intestinal parasite burden and prolonged infection irrespective of the genetic background of the mice. Increased parasite burden was correlated to a reciprocally reduced early degranulation of mucosal mast cells, reduced intestinal IL-13 expression and caused by IL-9 receptor deficiency on hematopoietic cells. We observed additional significant changes in the adaptive immune response toS. rattiinfection in the absence of the IL-9 receptor that depended on the mouse strain. However, the generation of protective memory to a second infection was intact in IL-9 receptor-deficient mice, irrespective of the genetic background. In summary, our results support a central role for IL-9 as an early mast cell activating effector cytokine during intestinal helminth infection while non-redundant functions in the initiation and amplification of adaptive immune responses were not apparent.
Soil water content effects on net ecosystem CO2 exchange and actual evapotranspiration in a Mediterranean semiarid savanna of Central Chile
Authors: Meza Francisco J. , Montes Carlo , Bravo-Martínez Felipe , Serrano-Ortiz Penélope , Kowalski Andrew S.
Published: May 2018

Biosphere-atmosphere water and carbon fluxes depend on ecosystem structure, and their magnitudes and seasonal behavior are driven by environmental and biological factors. We studied the seasonal behavior of net ecosystem CO2 exchange (NEE), Gross Primary Productivity (GPP), Ecosystem Respiration (RE), and actual evapotranspiration (ETa) obtained by eddy covariance measurements during two years in a Mediterranean Acacia savanna ecosystem (Acacia caven) in Central Chile. The annual carbon balance was −53 g C m−2 in 2011 and −111 g C m−2 in 2012, showing that the ecosystem acts as a net sink of CO2, notwithstanding water limitations on photosynthesis observed in this particularly dry period. Total annual ETa was of 128 mm in 2011 and 139 mm in 2012. Both NEE and ETa exhibited strong seasonality with peak values recorded in the winter season (July to September), as a result of ecosystem phenology, soil water content and rainfall occurrence. Consequently, the maximum carbon assimilation rate occurred in wintertime. Results show that soil water content is a major driver of GPP and RE, defining their seasonal patterns and the annual carbon assimilation capacity of the ecosystem, and also modulating the effect that solar radiation and air temperature have on NEE components at shorter time scales.
HEV ORF3 downregulates TLR7 to inhibit the generation of type I interferon via impairment of multiple signaling pathways
Authors: Lei Qingsong , Li Lin , Zhang Shujun , Li Tianju , Zhang Xiaomei , Ding Xiaolin , Qin Bo
Published: May 2018

Hepatitis E is the most common type of acute hepatitis prevalent worldwide. The open reading frame 3 protein of HEV (HEV ORF3) is proposed to create a favorable environment for viral replication and pathogenesis. However, the mechanisms by which HEV overcomes the effects of host immunity, particularly the role of ORF3, remain to be established. Expression of IFNα and IFNβ in supernatant and cell samples was examined via ELISA and quantitative RT-PCR. The protein levels of specific signaling factors in cells overexpressing HEV ORF3 were examined via western blot. Analyses of cells transfected with vectors expressing ORF3 demonstrated that HEV ORF3 significantly impairs the generation of endogenous type I interferon through downregulating TLR3 and TLR7 as well as their corresponding downstream signaling pathways. Moreover, inhibition of NFκB, JAK/STAT and JNK/MAPK signaling pathways contributed significantly to suppression of increased levels of TLR7. Levels of p-P65, p-STAT1 and p-JNK were markedly impaired in ORF3-expressing cells, even upon treatment with the respective agonists. HEV ORF3 inhibits the production of endogenous type I interferon through downregulation of TLR3 and TLR7. Furthermore, suppression of TLR7 is achieved through impairment of multiple signaling pathways, including NFκB, JAK/STAT and JNK/MAPK.
GM-CSF targeted immunomodulation affects host response to M. tuberculosis infection
Authors: Benmerzoug Sulayman , Marinho Fabio Vitarelli , Rose Stéphanie , Mackowiak Claire , Gosset David , Sedda Delphine , Poisson Emeline , Uyttenhove Catherine , Van Snick Jacques , Jacobs Muazzam , Garcia Irene , Ryffel Bernhard , Quesniaux Valerie F. J.
Published: May 2018

Host directed immunomodulation represents potential new adjuvant therapies in infectious diseases such as tuberculosis. Major cytokines like TNFα exert a multifold role in host control of mycobacterial infections. GM-CSF and its receptor are over-expressed during acuteM.tuberculosisinfection and we asked how GM-CSF neutralization might affect host response, both in immunocompetent and in immunocompromised TNFα-deficient mice. GM-CSF neutralizing antibodies, at a dose effectively preventing acute lung inflammation, did not affectM.tuberculosisbacterial burden, but increased the number of granuloma in wild-type mice. We next assessed whether GM-CSF neutralization might affect the control ofM.tuberculosisby isoniazid/rifampicin chemotherapy. GM-CSF neutralization compromised the bacterial control under sub-optimal isoniazid/rifampicin treatment in TNFα-deficient mice, leading to exacerbated lung inflammation with necrotic granulomatous structures and high numbers of intracellularM.tuberculosisbacilli.In vitro, GM-CSF neutralization promoted M2 anti-inflammatory phenotype inM.bovisBCG infected macrophages, with reduced mycobactericidal NO production and higher intracellularM.bovisBCG burden. Thus, GM-CSF pathway overexpression during acuteM.tuberculosisinfection contributes to an efficient M1 response, and interfering with GM-CSF pathway in the course of infection may impair the host inflammatory response againstM.tuberculosis.
A solution to the misrepresentations of CO2-equivalent emissions of short-lived climate pollutants under ambitious mitigation
Authors: Allen Myles R. , Shine Keith P. , Fuglestvedt Jan S. , Millar Richard J. , Cain Michelle , Frame David J. , Macey Adrian H.
Published: May 2018

While cumulative carbon dioxide (CO2) emissions dominate anthropogenic warming over centuries, temperatures over the coming decades are also strongly affected by short-lived climate pollutants (SLCPs), complicating the estimation of cumulative emission budgets for ambitious mitigation goals. Using conventional Global Warming Potentials (GWPs) to convert SLCPs to “CO2-equivalent” emissions misrepresents their impact on global temperature. Here we show that peak warming under a range of mitigation scenarios is determined by a linear combination of cumulative CO2 emissions to the time of peak warming and non-CO2 radiative forcing immediately prior to that time. This may be understood by expressing aggregate non-CO2 forcing as cumulative CO2 forcing-equivalent (CO2-fe) emissions. We show further that contributions to CO2-fe emissions are well approximated by a new usage of GWP, denoted GWP*, which relates cumulative CO2 emissions to date with the current rate of emission of SLCPs. GWP* accurately indicates the impact of emissions of both long-lived and short-lived pollutants on radiative forcing and temperatures over a wide range of timescales, including under ambitious mitigation when conventional GWPs fail. Measured by GWP*, implementing the Paris Agreement would reduce the expected rate of warming in 2030 by 28% relative to a No Policy scenario. Expressing mitigation efforts in terms of their impact on future cumulative emissions aggregated using GWP* would relate them directly to contributions to future warming, better informing both burden-sharing discussions and long-term policies and measures in pursuit of ambitious global temperature goals.
Small sample sizes reduce the replicability of task-based fMRI studies
Authors: Turner Benjamin O. , Paul Erick J. , Miller Michael B. , Barbey Aron K.
Published: May 2018

Despite a growing body of research suggesting that task-based functional magnetic resonance imaging (fMRI) studies often suffer from a lack of statistical power due to too-small samples, the proliferation of such underpowered studies continues unabated. Using large independent samples across eleven tasks, we demonstrate the impact of sample size on replicability, assessed at different levels of analysis relevant to fMRI researchers. We find that the degree of replicability for typical sample sizes is modest and that sample sizes much larger than typical (e.g.,N = 100) produce results that fall well short of perfectly replicable. Thus, our results join the existing line of work advocating for larger sample sizes. Moreover, because we test sample sizes over a fairly large range and use intuitive metrics of replicability, our hope is that our results are more understandable and convincing to researchers who may have found previous results advocating for larger samples inaccessible.
Toward a unified scoring function for native state discrimination and drug-binding pocket recognition
Authors: Battisti Anna , Zamuner Stefano , Sarti Edoardo , Laio Alessandro
Published: May 2018

We introduce a scoring function which considers moieties as fundamental unit suitable for dealing at the same time with protein structure recognition and ligand pocket recognition.
Effect of UV radiation damage in air on polymer film thickness, studied by soft X-ray spectromicroscopy
Authors: Melo Lis G. A. , Hitchcock Adam P. , Susac Darija , Stumper Juergen , Berejnov Viatcheslav
Published: May 2018

The thicknesses of thin films of polystyrene (PS), poly(methyl methacrylate) (PMMA), and perfluorosulfonic acid (PFSA) were measured by Ultraviolet Spectral Reflectance (UV-SR) and Scanning Transmission X-ray Microscopy (STXM).
A platinum oxide-based microvoltammetric pH electrode suitable for physiological investigations
Authors: Finnerty Niall J. , Bolger Fiachra B.
Published: May 2018

Herein, we report the in vitro investigation of a physiologically relevant Pt oxide-based microvoltammetric pH electrode.
Measuring the relative concentration of particle populations using differential centrifugal sedimentation
Authors: Shard Alexander G. , Sparnacci Katia , Sikora Aneta , Wright Louise , Bartczak Dorota , Goenaga-Infante Heidi , Minelli Caterina
Published: May 2018

The factors that affect the accuracy and precision of differential centrifugal sedimentation (DCS) for the analysis of nanoparticle concentration are described.
Prediction of amino acids, caffeine, theaflavins and water extract in black tea using FT-NIR spectroscopy coupled chemometrics algorithms
Authors: Zareef Muhammad , Chen Quansheng , Ouyang Qin , Kutsanedzie Felix Y. H. , Hassan Md. Mehedi , Viswadevarayalu Annavaram , Wang Ancheng
Published: May 2018

We have described the in situ prediction of amino acids, caffeine, theaflavins and water extract in black tea using FT-NIR coupled various variable selection algorithms.
Control of the threading ratio of cyclic molecules in polyrotaxanes consisting of poly(ethylene glycol) and α-cyclodextrins
Authors: Kobayashi Yuichiro , Nakamitsu Yukie , Zheng Yongtai , Takashima Yoshinori , Yamaguchi Hiroyasu , Harada Akira
Published: May 2018

We prepared polyrotaxanes with a controlled threading ratio and chain length by extending the linear polymers in the poly-pseudorotaxane.
Combining a pyclen framework with conjugated antenna for the design of europium and samarium luminescent bioprobes
Authors: Hamon Nadège , Galland Margaux , Le Fur Mariane , Roux Amandine , Duperray Alain , Grichine Alexei , Andraud Chantal , Le Guennic Boris , Beyler Maryline , Maury Olivier , Tripier Raphaël
Published: May 2018

Pyclen-based ligand bearing picolinate ILCT antenna forms highly luminescent one- and two-photon Eu(iii) and Sm(iii) complexes.
Design of functionalized cyclic peptides through orthogonal click reactions for cell culture and targeting applications
Authors: LeValley Paige J. , Ovadia Elisa M. , Bresette Christopher A. , Sawicki Lisa A. , Maverakis Emanual , Bai Shi , Kloxin April M.
Published: May 2018

An approach for the design of functionalized cyclic peptides is established for use in 3D cell culture and in cell targeting.
A highly efficient photoelectrochemical H2O2 production reaction with Co3O4 as a co-catalyst
Authors: Zhang Jijie , Chang Xiaoxia , Luo Zhibin , Wang Tuo , Gong Jinlong
Published: May 2018

This communication describes an efficient co-catalyst Co3O4 nanoparticle with a tunable two-electron water oxidation reaction pathway in photoelectrochemical H2O2 production.
Ytterbium and silver co-catalyzed synthesis of pyrrole-fused bicyclic skeletons from enynones and isocyanides
Authors: Li Feng , Hu Peng , Sun Mingming , Li Chunju , Jia Xueshun , Li Jian
Published: May 2018

A cascade reaction of isocyanide and enynone using Yb/Ag cooperative catalysis provided a quick access to structurally complex pyrrole-fused heterocycles.
The thermal expansion coefficients of the alpha and beta polymorphic forms of p-aminobenzoic acid in relation to their bulk crystal chemistry
Authors: Turner T. D. , Lai X. , Roberts K. J.
Published: May 2018

This work highlights a critical correlation between intermolecular interaction strength and the thermal expansion along the crystallographic axes.
Electron scattering in large water clusters from photoelectron imaging with high harmonic radiation
Authors: Gartmann Thomas E. , Hartweg Sebastian , Ban Loren , Chasovskikh Egor , Yoder Bruce L. , Signorell Ruth
Published: May 2018

The scattering of low kinetic energy electrons in large water clusters can be treated as an intermediate case between gas and condensed phase scattering.
Abnormal elastic modulus behavior in a crystalline–amorphous core–shell nanowire system
Authors: Lee Jeong Hwan , Choi Su Ji , Kwon Ji Hwan , Van Lam Do , Lee Seung Mo , Kim An Soon , Baik Hion Suck , Ahn Sang Jung , Hong Seong Gu , Yun Yong Ju , Kim Young Heon
Published: May 2018

We investigated the elastic modulus behavior of crystalline InAs/amorphous Al2O3 core–shell heterostructured NWs.
Effects of probe energy and competing pathways on time-resolved photoelectron spectroscopy: the ring-opening of 1,3-cyclohexadiene
Authors: Tudorovskaya Maria , Minns Russell S. , Kirrander Adam
Published: May 2018

Photoelectron spectra for the ring-opening dynamics of 1,3-cyclohexadiene are studied using a model based on quantum molecular dynamics and the Dyson orbital approach.
Enhanced electronic and optical properties of three TMD heterobilayers
Authors: Rehman Shafiq Ur , Ding Z. J.
Published: May 2018

The physical and chemical properties of monolayers can be tuned by selective combinations so as to be useful for device applications.
Guest to framework photoinduced electron transfer in a cobalt substituted RWLC-2 metal organic framework
Authors: McKeithan Christopher R. , Wojtas Lukasz , Larsen Randy W.
Published: May 2018

Photoinduced electron transfer (PET) between donors and acceptors in porous materials is a key element in the development of light harvesting applications.
Direct synthesis of functionalized PCN-333 via linker design for Fe3+ detection in aqueous media
Authors: Zhang Yingmu , Yang Xinyu , Zhou Hong-Cai
Published: May 2018

Functionalized PCN-333 was synthesized for Fe3+ ion detection via one-pot solvothermal reaction.
Sensitive and selective urinary 1-hydroxypyrene detection by dinuclear terbium-sulfonylcalixarene complex
Authors: Sun Cheng-Zhe , Zhang Li-Yi , Wang Jin-Yun , Chen Zhong-Ning , Dai Feng-Rong
Published: May 2018

Conveniently synthesized sulfonylcalixarene-based dinuclear terbium luminescent sensor exhibits quick response, high sensitivity, and specific selectivity for urinary 1-hydroxypyrene detection.
Photoelectrochemical water splitting: an idea heading towards obsolescence?
Authors: Jacobsson T. Jesper
Published: May 2018

The production of hydrogen from water and sunlight is a way to address the intermittency in renewable energy production, while simultaneously generating a versatile fuel and a valuable chemical feedstock. All approaches to solar hydrogen are, however, no equally promising.
Ultrahigh-throughput droplet microfluidic device for single-cell miRNA detection with isothermal amplification
Authors: Guo Song , Lin Weikang Nicholas , Hu Yuwei , Sun Guoyun , Phan Dinh-Tuan , Chen Chia-Hung
Published: May 2018

An ultrahigh-throughput single-cell miRNA assay is developed by a continuous-flow microfluidic process employing isothermal amplification to amplify the target miRNA signal.
Morphological and mechanical determinants of cellular uptake of deformable nanoparticles
Authors: Chen Liping , Li Xuejin , Zhang Yunhan , Chen Tongwei , Xiao Shiyan , Liang Haojun
Published: May 2018

Employing the procedure of coarse-graining modeling, we found that the cellular uptake of elastic NP depends on their shape.
Controlling optical polarization conversion with Ge2Sb2Te5-based phase-change dielectric metamaterials
Authors: Zhu Wei , Yang Ruisheng , Fan Yuancheng , Fu Quanhong , Wu Hongjing , Zhang Peng , Shen Nian-Hai , Zhang Fuli
Published: May 2018

Switchable and high efficiency optical polarization conversion has been demonstrated theoretically in dielectric phase-change metamaterials made of Ge2Sb2Te5.
Insight into the positive effect of porous hierarchy in S/C cathodes on the electrochemical performance of Li–S batteries
Authors: Wu Pan , Chen Li-Hua , Xiao Shan-Shan , Yu Shen , Wang Zhao , Li Yu , Su Bao-Lian
Published: May 2018

The positive effect of porous hierarchy in S/C cathodes on the electrochemical performance of Li–S batteries.
Direct growth of doping controlled monolayer WSe2 by selenium-phosphorus substitution
Authors: Kang Won Tae , Lee Il Min , Yun Seok Joon , Song Young Il , Kim Kunnyun , Kim Do-Hwan , Shin Yong Seon , Lee Kiyoung , Heo Jinseong , Kim Young-Min , Lee Young Hee , Yu Woo Jong
Published: May 2018

The doping controlled growth of the transition metal dichalcogenide monolayer WSe2 was demonstrated by the replacement of selenium with phosphorus.
An ab initio and DFT study of trifluoromethylation using Umemoto's reagent
Authors: Tsujibayashi Satoko , Kataoka Yutaka , Hirano Shun , Matsubara Hiroshi
Published: May 2018

Theoretical calculations revealed that trifluoromethylation using Umemoto's reagent would occur through the ionic backside mechanism.
Thermal and photo-RAFT polymerization of 2,2,2-trifluoroethyl α-fluoroacrylate
Authors: Yang Qizhi , Guerre Marc , Ladmiral Vincent , Ameduri Bruno
Published: May 2018

RAFT polymerization of 2,2,2-trifluoroethyl α-fluoroacrylate (FATRIFE) was studied under thermal conditions and light irradiation in the presence of four chain transfer agents. Polymers with narrow dispersities were obtained in the presence of trithiocarbonate CTA2, and this further led to fluorinated block copolymers.
Mechanochemical palladium-catalyzed C(sp2)–H homocoupling of N-arylcarbamates: synthesis of 2,2′-biaryldiamines
Authors: Weng Yiyi , Lan Tianwen , Sun Chen , Yang Ting , Su Weike , Xie Yuanyuan
Published: May 2018

The palladium-catalyzed dehydrogenative C(sp2)–H homocoupling of N-arylcarbamates under high-speed ball-milling conditions has been achieved using weakly coordinating directing groups, providing access to a variety of 2,2′-biaryldicarbamates.
Gold decoration of silica by decomposition of aqueous gold(iii) hydroxide at low temperatures
Authors: Macchione M. A. , Samaniego J. E. , Moiraghi R. , Passarelli N. , Macagno V. A. , Coronado E. A. , Yacaman M. J. , Pérez M. A.
Published: May 2018

One-step/one-pot gold decoration of silica driven by gold(iii) hydroxide precipitation/decomposition in wet media avoiding calcination and functionalization.
Sulfur-doped mesoporous carbon via thermal reduction of CS2 by Mg for high-performance supercapacitor electrodes and Li-ion battery anodes
Authors: Sun Lu , Liu Jinzhang , Liu Zehui , Wang Teng , Wang Hongxia , Li Yan
Published: May 2018

This paper demonstrates a facile method to produce S-doped porous carbon by exploiting the reaction between magnesium and carbon disulfide for supercapacitor and Li-ion battery applications.
Theoretical design of porphyrin sensitizers with different acceptors for application in dye-sensitized solar cells
Authors: Jin Xingyi , Li Dongyuan , Sun Libo , Wang Cheng-Long , Bai Fu-Quan
Published: May 2018

Using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, three porphyrin dyes with different acceptors, such as carboxylic acid, cyanoacrylic acid, and 2-cyano-N-hydroxyacrylamide, have been designed.
A highly selective TPE-based AIE fluorescent probe is developed for the detection of Ag+
Authors: Lu Zhixiang , Liu Yunming , Lu Shuhan , Li Yuan , Liu Xiaolan , Qin Yu , Zheng Liyan
Published: May 2018

We develop a highly selective TPE-based AIE fluorescent probe containing a benzimidazole group for the detection of Ag+.
A paramedic treatment for modeling explicitly solvated chemical reaction mechanisms
Authors: Basdogan Yasemin , Keith John A.
Published: May 2018

A static QM procedure for modeling solvated reaction mechanisms is calibrated using the Morita–Baylis–Hillman reaction.
Fine-tuned organic photoredox catalysts for fragmentation-alkynylation cascades of cyclic oxime ethers
Authors: Le Vaillant Franck , Garreau Marion , Nicolai Stefano , Gryn'ova Ganna , Corminboeuf Clemence , Waser Jerome
Published: May 2018

Fine-tuned organic photoredox catalysts are introduced for the metal-free alkynylation of alkylnitrile radicals generated via oxidative ring opening of cyclic alkylketone oxime ethers.
Porous aluminophosphates as adsorbents for the separation of CO2/CH4and CH4/N2mixtures – a Monte Carlo simulation study
Authors: Fischer Michael
Published: May 2018

Force-field based Monte Carlo simulations are employed to investigate the adsorption of methane-containing mixtures in 53 structurally distinct aluminophosphate frameworks.
Highly stable, electrostatically attractive silicone nanoemulsions produced by interfacial assembly of amphiphilic triblock copolymers
Authors: Park Hanhee , Shin Kyounghee , Lee Jin Yong , Kim Ji Eun , Seo Hye Min , Kim Jin Woong
Published: May 2018

Electrostatically attractive silicone nanoemulsions whose interface is structured with a thin film of amphiphilic triblock copolymers form a multilayer emulsion thin film by layer-by-layer deposition.
Hole diffusion across leaky amorphous TiO2coating layers for catalytic water splitting at photoanodes
Authors: Guo Zhendong , Ambrosio Francesco , Pasquarello Alfredo
Published: May 2018

We propose an exchange mechanism for hole conduction in amorphous TiO2(am-TiO2), which is based on the simultaneous breaking and forming of O–O peroxy linkages that share one O atom. Through NEB calculations, we demonstrate a hopping path as long as 1.2 nm with energy barriers lower than 0.5 eV.
The electronic properties of CH3NH3PbI3 perovskite surfaces tuned by inverted polarities of pyridine and ethylamine
Authors: Shi Tingting , Teng Qiang , Yang Xiao-Bao , Yip Hin-Lap , Zhao Yu-Jun
Published: May 2018

The electronic properties of perovskite surface are remarkably affected by the polarity of absorbed pyridine.
Fabrication of hollow nanoporous gold nanoshells with high structural tunability based on the plasma etching of polymer colloid templates
Authors: Lee Da Hoon , Park Jung Su , Hwang Jong Ho , Kang Dooho , Yim Sang-Youp , Kim Joon Heon
Published: May 2018

Hollow nanoporous gold nanoshells are fabricated by the size reduction of colloid templates and the sintering of AuNPs induced by plasma etching.
Flexible all-inorganic photoconductor detectors based on perovskite/hole-conducting layer heterostructures
Authors: Yang Zhi , Dou Jinjuan , Wang Minqiang , Li Junjie , Huang Jin , Shao Jinyou
Published: May 2018

Flexible all-inorganic perovskite/hole-conducting layer heterostructure photoconductors with excellent stability have been fabricated. The enhanced photoresponse results from the interfacial charge transfer from perovskite to conducting layer.
Reconstructing solar magnetic fields from historical observations
Authors: Virtanen I. O. I. , Virtanen I. I. , Pevtsov A. A. , Mursula K.
Published: May 2018

Aims. Sunspot activity is often hemispherically asymmetric, and during the Maunder minimum, activity was almost completely limited to one hemisphere. In this work, we use surface flux simulation to study how magnetic activity limited only to the southern hemisphere affects the long-term evolution of the photospheric magnetic field in both hemispheres. The key question is whether sunspot activity in one hemisphere is enough to reverse the polarity of polar fields in both hemispheres.

Methods. We simulated the evolution of the photospheric magnetic field from 1978 to 2016 using the observed active regions of the southern hemisphere as input. We studied the flow of magnetic flux across the equator and its subsequent motion towards the northern pole. We also tested how the simulated magnetic field is changed when the activity of the southern hemisphere is reduced.

Results. We find that activity in the southern hemisphere is enough to reverse the polarity of polar fields in both hemispheres by the cross-equatorial transport of magnetic flux. About 1% of the flux emerging in the southern hemisphere is transported across the equator, but only 0.1%–0.2% reaches high latitudes to reverse and regenerate a weak polar field in the northern hemisphere. The polarity reversals in the northern hemisphere are delayed compared to the southern hemisphere, leading to a quadrupole Sun lasting for several years.
The GTC exoplanet transit spectroscopy survey
Authors: Chen G. , Pallé E. , Welbanks L. , Prieto-Arranz J. , Madhusudhan N. , Gandhi S. , Casasayas-Barris N. , Murgas F. , Nortmann L. , Crouzet N. , Parviainen H. , Gandolfi D.
Published: May 2018

Exoplanets with relatively clear atmospheres are prime targets for detailed studies of chemical compositions and abundances in their atmospheres. Alkali metals have long been suggested to exhibit broad wings due to pressure broadening, but most of the alkali detections only show very narrow absorption cores, probably because of the presence of clouds. We report the strong detection of the pressure-broadened spectral profiles of Na, K, and Li absorption in the atmosphere of the super-Neptune WASP-127b, at 4.1σ, 5.0σ, and 3.4σ, respectively. We performed a spectral retrieval modeling on the high-quality optical transmission spectrum newly acquired with the 10.4 m Gran Telescopio Canarias (GTC), in combination with the re-analyzed optical transmission spectrum obtained with the 2.5 m Nordic Optical Telescope (NOT). By assuming a patchy cloudy model, we retrieved the abundances of Na, K, and Li, which are super-solar at 3.7σ for K and 5.1σ for Li (and only 1.8σ for Na). We constrained the presence of haze coverage to be around 52%. We also found a hint of water absorption, but cannot constrain it with the global retrieval owing to larger uncertainties in the probed wavelengths. WASP-127b will be extremely valuable for atmospheric characterization in the era of James Webb Space Telescope.
Enantioselective Vinylogous Reactions of 3-Alkylidene Oxindoles
Authors: Dalpozzo Renato , Mancuso Raffaella
Published: May 2018

Oxindoles represent an important class of bioactive compounds and synthetic derivatives found in many natural products. Most of these compounds are chiral molecules and the challenge of their asymmetric synthesis has fascinated many research groups. In particular, the creation of chiral centers out of the oxindole ring by vinylogous addition to 3-alkylidene-substituted oxindoles (3-alkylidene-1,3-dihydro-2H-indol-2-ones) has emerged in recent years. This review aims to give an overview of this topic.

1 Introduction

2 Aldol and Mannich Reactions

3 Addition to Unsaturated Carbonyl Compounds

4 Addition to Nitroalkenes

5 Miscellaneous

6 Conclusion
Iodine-Mediated Vicinal Difunctionalization of Alkenes: A Convenient Method for Building C–Se and C–S Bonds
Authors: Yan Jie , Wang Junxing , Sheng Weijian
Published: May 2018

A novel I2-mediated procedure is developed for building C–Se and C–S bonds simultaneously from alkenes, diselenides and sodium dithiocarbamates. This difunctionalization of alkenes is carried out in the presence of I2 and air, and exhibits good characteristics such as being transition-metal-free, requiring mild reaction conditions and simple procedures. The approach provides the product β-selanylethyl dithiocarbamates with high regioselectivity and in good yields. A plausible electrophilic addition mechanism is hypothesized.
Supporting Community Pharmacies with Implementation of a Web-Based Medication Management Application
Authors: Turner Kea , Renfro Chelsea , Ferreri Stefanie , Roberts Kim , Pfeiffenberger Trista , Shea Christopher
Published: May 2018

Objective Community pharmacists' role in clinical care is expanding in the United States and information systems are needed that extend beyond a dispensing workflow. As pharmacies adopt new systems, implementation support will be needed. This study identifies the barriers and facilitators experienced by community pharmacies in implementing a Web-based medication management application and describes the implementation strategies used to support these pharmacies.

Methods Semistructured interviews were conducted with 28 program and research staff that provides support to community pharmacies participating in a statewide pharmacy network. Interviews were recorded, transcribed verbatim, and analyzed for themes using the Expert Recommendations for Implementing Change (ERIC).

Results Findings suggest that leadership support, clinical training, and computer literacy facilitated implementation, while lack of system integration, staff resistance to change, and provider reluctance to share data served as barriers. To overcome the barriers, implementation support was provided, such as assessing readiness for implementation, developing a standardized and interoperable care plan, and audit and feedback of documentation quality.

Conclusion Participants used a wide array of strategies to support community pharmacies with implementation and tailored approaches to accommodate pharmacy-specific preferences. Most of the support was delivered preimplementation or in the early phase of implementation and by program or research staff rather than peer-to-peer. Implementing new pharmacy information system requires a significant amount of implementation support to help end-users learn about program features, how to integrate the software into workflow, and how to optimize the software to improve patient care. Future research should identify which implementation strategies are associated with program performance.
Effects of intergranular phase on the coercivity for MnBi magnets prepared by spark plasma sintering
Authors: Cao J. , Huang Y. L. , Hou Y. H. , Zhang G. Q. , Shi Z. Q. , Zhong Z. C. , Liu Z. W.
Published: May 2018

MnBi magnets with a high content of low temperature phase (LTP) and excellent magnetic properties were prepared by spark plasma sintering (SPS) using ball milling powders as precursors without magnetic purification. A complicated intergranular phase, which contains Mn phase, Bi phase, MnO phase, and even amorphous phase in MnBi magnets, was characterized and reported systematically. It was found that the formation of intergranular phase which was contributed by ball milling precursors and sintering mechanism, jointly, had important influence on the magnetic properties. The appropriate content of intergranular phase was beneficial in improving the coercivity due to the strong magnetic isolation effects. The optimum magnetic properties with Mr=26.0 emu/g, Hci= 7.11 kOe and (BH)max=1.53 MGOe at room temperature, and a maximum value Hci= 25.37 kOe at 550 K can be obtained. Strongly favorable magnetic properties make SPSed MnBi magnets an attractive candidate material for small permanent magnets used in high-temperature applications.
Effect of weakly ionized plasma on osmotic pressure on cell membranes in a saline
Authors: Shneider M. N. , Pekker M.
Published: May 2018

In this paper, attention is drawn to the importance of accounting for osmotic pressure when analyzing physiological effects on cellular structures in plasma medicine. Interaction of a weakly ionized plasma jet with a saline solution leads to detectable changes in the saline's ion-molecular composition and hence changes in the osmotic pressure. This, in turn, leads to a stretching or compression of the membrane, depending on the difference of total external and internal pressures. The selective effect of plasma on cells, observed in experiments, is associated with the change in the mechanical properties of membranes (and thereby, a weakening of their protective properties). Corresponding estimates are given in the article.
Pinned orbital moments in uncompensated antiferromagnetic Co doped ZnO
Authors: Buchner Martin , Henne Bastian , Ney Verena , Lumetzberger Julia , Wilhelm Fabrice , Rogalev Andrei , Hen Amir , Ney Andreas
Published: May 2018

Low temperature Co K-edge x-ray magnetic circular dichroism spectra at different field cooling conditions were recorded to study the imprinted magnetization in antiferromagnetic (AFM) Co doped ZnO (Co:ZnO) films which manifests itself in a vertical exchange bias effect. Co:ZnO films with 50% and 60% doping concentrations were investigated to provide a high degree of pinned magnetic moments. The measurements reveal a change at the main absorption energy of the spectra, while the signal obtained at the pre-edge stays unaffected by the cooling conditions. Therefore, the pinned uncompensated AFM moments, resulting in an imprinted magnetization, are predominantly of orbital character and are independent of ferromagnetic layers.
Molecular dynamics simulation, ab initio calculation, and size-selected anion photoelectron spectroscopy study of initial hydration processes of calcium chloride
Authors: He Zhili , Feng Gang , Yang Bin , Yang Lijiang , Liu Cheng-Wen , Xu Hong-Guang , Xu Xi-Ling , Zheng Wei-Jun , Gao Yi Qin
Published: May 2018

To understand the initial hydration processes of CaCl2, we performed molecular simulations employing the force field based on the theory of electronic continuum correction with rescaling. Integrated tempering sampling molecular dynamics were combined with ab initio calculations to overcome the sampling challenge in cluster structure search and refinement. The calculated vertical detachment energies of CaCl2(H2O)n− (n = 0–8) were compared with the values obtained from photoelectron spectra, and consistency was found between the experiment and computation. Separation of the Cl—Ca ion pair is investigated in CaCl2(H2O)n− anions, where the first Ca—Cl ionic bond required 4 water molecules, and both Ca—Cl bonds are broken when the number of water molecules is larger than 7. For neutral CaCl2(H2O)n clusters, breaking of the first Ca—Cl bond starts at n = 5, and 8 water molecules are not enough to separate the two ion pairs. Comparing with the observations on magnesium chloride, it shows that separating one ion pair in CaCl2(H2O)n requires fewer water molecules than those for MgCl2(H2O)n. Coincidentally, the solubility of calcium chloride is higher than that of magnesium chloride in bulk solutions.
Structural-kinetic-thermodynamic relationships identified from physics-based molecular simulation models
Authors: Rudzinski Joseph F. , Bereau Tristan
Published: May 2018

Coarse-grained molecular simulation models have provided immense, often general, insight into the complex behavior of condensed-phase systems but suffer from a lost connection to the true dynamical properties of the underlying system. In general, the physics that is built into a model shapes the free-energy landscape, restricting the attainable static and kinetic properties. In this work, we perform a detailed investigation into the property interrelationships resulting from these restrictions, for a representative system of the helix-coil transition. Inspired by high-throughput studies, we systematically vary force-field parameters and monitor their structural, kinetic, and thermodynamic properties. The focus of our investigation is a simple coarse-grained model, which accurately represents the underlying structural ensemble, i.e., effectively avoids sterically-forbidden configurations. As a result of this built-in physics, we observe a rather large restriction in the topology of the networks characterizing the simulation kinetics. When screening across force-field parameters, we find that structurally accurate models also best reproduce the kinetics, suggesting structural-kinetic relationships for these models. Additionally, an investigation into thermodynamic properties reveals a link between the cooperativity of the transition and the network topology at a single reference temperature.
Cadmium sulfide anchored in three-dimensional graphite cage for high performance supercapacitors
Authors: Chen Liang , Zuo Yinze , Zhang Yu , Gao Yanmin
Published: May 2018

Cadmium sulfide (CdS) nanoparticles were anchored in a three-dimensional (3D) graphite cage for high performance supercapacitors. Significantly, the graphite cage intensified the construction of electroactive materials and facilitated the transfer of ions. As a result, the 3D-CdS/graphite cage revealed a great thermal stability and high specific capacitance (511 F/g at 5 A/g). Additionally, the 3D-CdS/graphite//reduced graphene oxide (rGO) asymmetric supercapacitor revealed a high energy density (30.4 Wh/kg at a power density of 800 W/kg) and long-term cycling stability (90.1% retention after 5000 cycles at 10 A/g) for practical applications.
Vortex interaction with a rough wall formed by a hexagonal lattice of posts
Authors: Li Qianhui , Bruecker Christoph H.
Published: May 2018

An experimental study is reported which investigates the head-on collision of a laminar vortex ring of diameter D (ReΓ= 3000) on a fakir-like surface composed of slender circular posts protruding out of a planar layer. Lattices of the posts in hexagonal and random distribution (average porosity of ϵ = 0.94 in the layer) are compared to each other with respect to the plain wall. Prior to impact, the vortex ring develops the early state of natural azimuthal instabilities of different mode numbers N = 5-7 competing with each other. While impacting with the wall, the hexagonal lattice causes the rapid growth of secondary vortex structures in a regular mode number N = 6 arrangement at the outer edge of the primary ring in the form of six lobes which are aligned with the orientations of preferential “pathways” in the lattice. At the outer tip of the lobes, radial wall-jets are generated. Rotating the layer with the hexagonal lattice results in the same rotation of the secondary flow pattern with the jets’ orientation lock-in with the orientation of the lattice. The layer with random distribution of the posts at the same number density is not able to repeat this observation and no regular secondary flow pattern is seen. The results show that a tailored arrangement of such posts can be used for near-wall flow control such as in impacting jet flows or in boundary layer flows when instability modes in the flow lock-in with the wall pattern consisting of preferred pathways in the posts’ layer.