bluuebunny/crossref_metadata_2025_split huggingface dataset:
A combined spectroscopic and TDDFT investigation of the solute‐solvent interactions of two coumarin derivatives
Authors: Shivraj  , Thomas Anup , Siddlingeshwar B. , Patil Sharanabasappa B. 
Published: June 2017

AbstractThe UV/Vis absorption and fluorescence characteristics of 3‐cyano‐7‐hydroxycoumarin [CHC] and 7‐amino‐4‐methyl‐3‐coumarinylacetic acid [AMCA‐H] were studied at room temperature in several neat solvents and binary solvent mixtures of 1,4‐dioxane/acetonitrile. The effects of solvent on the spectral properties are analyzed using single and multi‐parameter solvent polarity scales. Both general solute/solvent interactions and hydrogen bond interactions are operative in these systems. The solvation of CHC and AMCA‐H dyes in 1,4‐dioxane/acetonitrile solvent mixtures has been studied. The solutes CHC and AMCA‐H are preferentially solvated by acetonitrile and a synergistic effect is observed for both molecules in dioxane/acetonitrile solvent mixtures. In addition, using the solvatochromic method the ground‐ and the excited‐state dipole moments of both the dyes were calculated. The ground‐ and excited‐state dipole moments, absorption and emission maxima and HOMO–LUMO gap were also estimated theoretically using B3LYP/6–311+ G (d,p) level of theory in the gaseous phase, dioxane and acetonitrile solvents. Furthermore, changes in dipole moment values were also calculated using the variation of Stokes shift with the molecular–microscopic empirical solvent polarity parameter (
). The observed excited‐state dipole moments are larger than their ground‐state counterparts, indicating a substantial redistribution of the electron densities in a more dipolar excited state for both coumarins investigated.
Effect of cooling rate on the microstructure and luminescence properties of Sr2MgSi2O7:Eu2+,Dy3+ materials
Authors: Hai Ou , Jiang Hongyi , Zhang Qiang , Ren Qiang , Wu Xiulan , Hu Jieliang 
Published: June 2017

AbstractSr2MgSi2O7:Eu2+,Dy3+ long afterglow materials were prepared by a high‐temperature solid‐state reaction method with different cooling rates. The cooling rate had a slight effect on X‐ray diffraction patterns and photoluminescence performance, but significantly modified the grain boundaries and long afterglow properties of the Sr2MgSi2O7:Eu2+,Dy3+ materials. When the cooling rate was 1°C/min, grains remained intact with clear grain boundaries. As the cooling rate increased from 1°C/min to 5°C/min, some grain boundaries became indistinguishable. The afterglow properties were optimized, presenting best performance at the cooling rate of 3°C/min. The trap state was investigated and illustrated through thermoluminescence curves. The depths of the traps of all the samples were unchanged, whereas densities changed to a large extent, leading to different afterglow properties. The retrapping process is discussed based on the afterglow curves.
The usability of WeChat as a mobile and interactive medium in student‐centered medical teaching
Authors: Wang Juan , Gao Furong , Li Jiao , Zhang Jieping , Li Siguang , Xu Guo‐tong , Xu Lei , Chen Jianjun , Lu Lixia 
Published: June 2017

AbstractBiochemistry and cellular biology courses for medical students at Tongji University include the assessment that provides students with feedback to enhance their learning, which is a type of formative assessment. However, frequent instant feedback and guidance for students is often absent or inconsistently included in the teaching process. WeChat, the most popular Chinese social media, was introduced in biochemistry and cellular biology course. A WeChat official account (OA) was set up as an instant interactive platform. Over a period of two semesters, OA sent 73 push notifications. The components included course notices, preclass thought questions, after‐class study materials, answer questions and feedback, simulation exercises, teacher–student interaction, and research progress relevant to the course. WeChat OA served as an active‐learning teaching tool, provided more frequent feedback and guidance to students, and facilitated better student‐centered communication in the teaching process. Using the WeChat OA in medical teaching emphasized interactive, interoperable, effective, engaging, adaptable, and more participatory teaching styles. As a new platform, WeChat OA was free, Internet‐reliant, and easily managed. Using this new medium as a communication tool accelerated further advancement of instant feedback and improvement in teaching activities. Notifications and interactive feedback via the mobile social medium WeChat OA anytime and anywhere facilitated a student‐centered teaching mode. Use of WeChat OA significantly increased the proportion of students interactively participating and resulted in a high degree of student satisfaction. © 2017 by The International Union of Biochemistry and Molecular Biology, 45(5):421–425, 2017.
An educational software for teaching database normalization
Authors: Piza‐Dávila Hugo I. , Gutiérrez‐Preciado Luis F. , Ortega‐Guzmán Víctor H. 
Published: June 2017

AbstractDatabase normalization is a key process for designing databases. However, it is one of the most complex topics for students in IT undergraduate programs. This work proposes a new software tool that supports students in the process of normalization. This learning tool allows the students to see step by step how to carry out each normal form up to the 3NF. This tool is based on data analysis of the input table as it is explained in class, and not on analyzing the scheme or initial dependencies defined by business rules. Thus, novel algorithms were developed to process the input table (user‐defined) as well as the tables created during the normalization process. The software was tested in two Database courses, obtaining an important increase in the performance of students who used the tool.
Cervical cancer screening in a low‐resource setting: a pilot study on an HPV‐based screen‐and‐treat approach
Authors: Kunckler Margot , Schumacher Fanny , Kenfack Bruno , Catarino Rosa , Viviano Manuela , Tincho Eveline , Tebeu Pierre‐Marie , Temogne Liliane , Vassilakos Pierre , Petignat Patrick 
Published: June 2017

AbstractCervical cancer (CC) is the leading cause of cancer‐related death among women in sub‐Saharan Africa, primarily because of limited access to effective screening and preventive treatment. Our aim was to assess the feasibility of a human papillomavirus (HPV)‐based CC screen‐and‐treat approach in a low‐resource context. We recruited 1012 women aged 30–49 years through a CC screening campaign conducted in the District Hospital of Dschang, Cameroon. Participants performed HPV self‐sampling, which was tested for high‐risk HPV (HR‐HPV) DNA using the point‐of‐care Xpert HPV assay. All HPV‐positive women were invited for visual inspection with acetic acid and Lugol's iodine (VIA/VILI) to exclude CC or enable triage. A cervical sample for histological analysis was also collected. Women positive for HPV 16/18/45 and for other HR‐HPV with pathological VIA/VILI were selected to undergo treatment with thermocoagulation. The HPV prevalence in the study population was 18.5% (n = 187); of these cases, 20 (10.6%), 42 (22.3%) and 140 (74.9%) were positive for HPV16, HPV18/45 and other HR‐HPV types, respectively. Overall, 107/185 (57.8%) VIA/VILI examinations were classified as pathological and 78 (42.2%) as normal. Women positive for HPV16/18/45 were 4.2 times more likely to harbor cervical intraepithelial neoplasia grade 2 or worse (CIN2+) than those with other HPV types. The specificity of HPV 16/18/45 genotypes for detection of high‐grade lesions among HR‐HPV positive women was higher than that of VIA/VILI in all age groups. The sensitivity and specificity of VIA/VILI in detecting CIN2+ among HPV positive women were 80% and 44%, respectively. Overall, 110/121 screen‐positive women (90.9%) were eligible for, and were treated with, thermocoagulation. An HPV‐based screen‐and‐treat approach is feasible in a low‐resource context and may contribute to improving the effectiveness of CC prevention programs. Immediate thermocoagulation treatment for women who are HPV16‐ and/or HPV18/45‐positive is a practical approach for the treatment of CIN2+. The combination of HPV‐testing and VIA/VILI for CC screening might reduce overtreatment.
Traceless Cleavage of Protein–Biotin Conjugates under Biologically Compatible Conditions
Authors: Cowell Joseph , Buck Matthew , Essa Ali H. , Clarke Rebecca , Vollmer Waldemar , Vollmer Daniela , Hilkens Catharien M. , Isaacs John D. , Hall Michael J. , Gray Joe 
Published: June 2017

AbstractBiotinylation of amines is widely used to conjugate biomolecules, but either the resulting label is non‐removable or its removal leaves a tag on the molecule of interest, thus affecting downstream processes. We present here a set of reagents (RevAmines) that allow traceless, reversible biotinylation under biologically compatible, mild conditions. Release following avidin‐based capture is achieved through the cleavage of a (2‐(alkylsulfonyl)ethyl) carbamate linker under mild conditions (200 mm ammonium bicarbonate, pH 8, 16–24 h, room temperature) that regenerates the unmodified amine. The capture and release of biotinylated proteins and peptides from neutravidin, fluorescent labelling through reversible biotinylation at the cell surface and the selective enrichment of proteins from bacterial periplasm are demonstrated. The tags are easily prepared, stable and offer the potential for future application in proteomics, activity‐based protein profiling, affinity chromatography and bio‐molecule tagging and purification.
Designing an Effective Metal‐Free Lewis Acid Catalyst for Ammonia‐Borane Dehydrogenation: A DFT Investigation on Triarylboranes
Authors: Bhunya Sourav , Paul Ankan 
Published: June 2017

AbstractThe catalytic dehydrogenation of ammonia‐borane (NH3BH3) is dominated largely by transition‐metal catalysts. Metal‐free catalysis for NH3BH3 dehydrogenation is a rarity. It is well known that mono‐boron‐based Lewis acids are largely ineffective to facilitate the catalytic dehydrogenation of NH3BH3. Herein, through theoretical investigations, we have identified the routes with catalytic potential for B(C6F5)3 and its congeners and also the factors that are likely to prevent effective catalysis for these systems. Our findings reveal for triarylboranes that potential catalytic dehydrogenation routes comprise of two main events: ion pair formation from NH3BH3 in the presence of a catalyst assisted by a nucleophile and subsequent H2 release from the ion pair. Donor solvents and the B−H hydride of NH3BH3 act as a nucleophile to facilitate ion‐pair formation from NH3BH3 and the Lewis acid catalyst in donor and nondonor solvents, respectively. A good nucleophilic solvent decreases the activation barrier of ion‐pair formation but it increases the activation barrier associated with the subsequent H2 release process. The reverse is true for nondonor solvents, in which case NH3BH3 acts as a nucleophile. Our studies reveal that by the careful tuning of the hydride affinity of the Lewis acid catalyst in combination with nondonor solvents, rate‐limiting barriers for dehydrogenation can be reduced to approximately 19–20 kcal mol−1, which would enable catalytic turnovers at room temperature.
In Situ Diffraction of Fischer–Tropsch Catalysts: Cobalt Reduction and Carbide Formation
Authors: Paterson James , Peacock Mark , Ferguson Ewen , Purves Russell , Ojeda Manuel 
Published: June 2017

AbstractThis publication highlights the effect of CO treatments on both calcined and reduced catalysts by using novel in situ techniques to track particle transformations, which are so vital to catalyst performance and activity. Cobalt carbide formation has been shown to occur readily with CO treatments on metallic cobalt particles, and in this study we have used in situ XRD and temperature‐programmed reduction (TPR) techniques to track the evolution of the carbide. We were able to show a dependence on CO partial pressures and the formation of a single hexagonal phase of cobalt as a result of the carbide step. The stability of cobalt carbide was studied and its reduction in hydrogen to cobalt metal was observed. CO was also used as the reducing gas and by using TPR and in situ XRD we were able to demonstrate the reduction of cobalt oxide (Co3O4) to cobalt carbide (Co2C) via both oxide (CoO) and metal (Co) intermediates.
Versatile Self‐Assembly and Biosensing Applications of DNA and Carbon Quantum Dots Coordinated Cerium Ions
Authors: Wang Ling , Wang Yitong , Sun Xiaofeng , Zhang Geping , Dong Shuli , Hao Jingcheng 
Published: June 2017

AbstractSelf‐assembly exploits noncovalent interactions to offer a facile and effective method for the construction of soft materials with multifunctionalities and diversity. In this work, fluorescence carbon quantum dots coordinated by Ce3+ ions (CQDCe) have been synthesized and exploited as building blocks to generate a series of hierarchical structures through the ionic self‐assembly of CQDCe and biomolecules, namely DNA, myoglobin (Mb), and hyaluronic acid (HA). In particular, vesicles can be constructed by the simple mixing of oppositely charged CQDCe and DNA in water. The formation of unusual vesicles can be explained by the self‐assembly of CQDCe with a rearranged structure and the rigid DNA biomolecular scaffolds. This facile noncovalent self‐assembly method has inspired the innovative use of virgin DNA as a building block to construct vesicles rather than resorting to a sophisticated synthesis. The self‐assembly of CQDCe–biopolymers was accompanied by aggregation‐induced photoluminescence (PL) quenching. The biosensing platform was designed to detect polypeptides and deoxyribonuclease I through competitive binding of CQDCe and enzymatic hydrolysis of the DNA backbone, respectively. We believe that the integrative self‐assembly of CQDCe and DNA will enrich the theoretical study of vesicle formation by DNA molecules and extend the application of fluorescence carbon quantum dots in the biological field.
Nitrato‐Functionalized Task‐Specific Ionic Liquids as Attractive Hypergolic Rocket Fuels
Authors: Wang Yi , Huang Shi , Zhang Wenquan , Liu Tianlin , Qi Xiujuan , Zhang Qinghua 
Published: June 2017

AbstractHypergolic ionic liquids (HILs) as potential replacements for hydrazine derivatives have attracted increasing interest over the last decade. Previous studies on HILs have mostly concentrated on the anionic innovations of ionic liquids to shorten the ignition delay (ID) time, but little attention has been paid to cationic modifications and their structure–property relationships. In this work, we present a new strategy of cationic functionalization by introducing the energetic nitrato group into the cationic units of HILs. Interestingly, the introduction of oxygen‐rich nitrato groups into the cationic structure significantly improved the combustion performance of HILs with larger flame diameters and duration times. The density‐specific impulse (ρIsp) of these novel HILs are all above 279.0 s g cm−3, much higher than that of UDMH (215.7 s g cm−3). In addition, the densities of these HILs are in the range of 1.22–1.39 g cm−3, which is much higher than that of UDMH (0.79 g cm−3), showing their higher loading capacity than hydrazine‐derived fuels in a propellant tank. This promising strategy of introducing nitrato groups into the cationic structures has provided a new platform for developing high‐performing HILs with improved combustion properties.
A scalable sequence encoding for collaborative editing
Authors: Nédelec Brice , Molli Pascal , Mostéfaoui Achour 
Published: June 2017

SummaryDistributed real‐time editors made real‐time editing easy for millions of users. However, main stream editors rely on Cloud services to mediate sessions raising privacy and scalability issues. Decentralized editors tackle privacy issues, but scalability issues remain. We aim to build a decentralized editor that allows real‐time editing anytime, anywhere, whatever is the number of participants. In this study, we propose an approach based on a massively replicated sequence data structure that represents the shared document. We establish an original trade‐off on communication, time, and space complexity to maintain this sequence over a network of browsers. We prove a sublinear upper bound on communication complexity while preserving an affordable time and space complexity. To validate this trade‐off, we built a full working editor and measured its performance on large‐scale experiments involving up till 600 participants. As expected, the results show a traffic increasing as
where I is the number of insertions in the document, and R the number of participants.
High‐Performance Ruthenium Sensitizers Containing Imidazolium Counterions for Efficient Dye Sensitization in Water
Authors: Li Xiaoyu , Li Shiqing , Gao Ge , Wu Di , Lan Jingbo , Wang Ruilin , You Jingsong 
Published: June 2017

AbstractA new type of water‐soluble ruthenium sensitizers incorporating imidazolium counterions, denoted [DMPI]2−Ru and [DMHI]2−Ru, has been developed, which can be efficiently adsorbed onto TiO2 photoanodes in aqueous solution. Owing to the good thermal stability of imidazolium, [DMPI]2−Ru adsorbed on TiO2 has a higher decomposition temperature than N719 dye [di(tetrabutylammonium) cis‐di(thiocyanato)bis(2,2′‐bipyridine‐4,4′‐dicarboxylato)ruthenium(II)]. When using organic solvent‐based I−/I3− electrolytes, solars cell based on [DMPI]2−Ru‐sensitized TiO2 in water show high power conversion efficiencies (PCE) of up to 10.2 %, which is higher than that of N719 (9.9 %) under the common conditions for dye sensitization in organic solvent. [DMHI]2−Ru, with poorer water solubility than [DMPI]2−Ru, gives a smaller dye‐adsorption amount on TiO2 and thus a lower PCE of 9.4 %. From the viewpoint of safety and environmental impact, the fabrication of dye‐sensitized solar cells (DSSCs) by using water as solvent is undoubtedly a preferable strategy. Although the [DMPI]2−Ru‐based device fabricated by using water as the solvent for both the dye‐sensitization process and the electrolyte gives a relatively low efficiency, it provides a promising approach for the practical application of DSSCs.
Introduction to quantum electromagnetic circuits
Authors: Vool Uri , Devoret Michel 
Published: June 2017

SummaryThe article is a short opinionated review of the quantum treatment of electromagnetic circuits, with no pretension to exhaustiveness. This review, which is an updated and modernized version of a previous set of Les Houches School lecture notes, has three main parts. The first part describes how to construct a Hamiltonian for a general circuit, which can include dissipative elements. The second part describes the quantization of the circuit, with an emphasis on the quantum treatment of dissipation. The final part focuses on the Josephson nonlinear element and the main linear building blocks from which superconducting circuits are assembled. It also includes a brief review of the main types of superconducting artificial atoms, elementary multi‐level quantum systems made from basic circuit elements. Copyright © 2017 John Wiley & Sons, Ltd.
Interactive effects of predator and prey harvest on ecological resilience of rocky reefs
Authors: Dunn Robert P. , Baskett Marissa L. , Hovel Kevin A. 
Published: June 2017

AbstractA major goal of ecosystem‐based fisheries management is to prevent fishery‐induced shifts in community states. This requires an understanding of ecological resilience: the ability of an ecosystem to return to the same state following a perturbation, which can strongly depend on species interactions across trophic levels. We use a structured model of a temperate rocky reef to explore how multi‐trophic level fisheries impact ecological resilience. Increasing fishing mortality of prey (urchins) has a minor effect on equilibrium biomass of kelp, urchins, and spiny lobster predators, but increases resilience by reducing the range of predator harvest rates at which alternative stable states are possible. Size‐structured predation on urchins acts as the feedback maintaining each state. Our results demonstrate that the resilience of ecosystems strongly depends on the interactive effects of predator and prey harvest in multi‐trophic level fisheries, which are common in marine ecosystems but are unaccounted for by traditional management.
Parental guided self‐help family based treatment for adolescents with anorexia nervosa: A feasibility study
Authors: Lock James , Darcy Alison , Fitzpatrick Kathleen Kara , Vierhile Molly , Sadeh‐Sharvit Shiri 
Published: June 2017

AbstractObjectiveFamily‐based treatment (FBT) is an evidence‐based treatment for adolescent anorexia nervosa (AN), but many families cannot access it. This study evaluated feasibility, acceptability, and preliminary treatment effects of a parental guided self‐help (GSH) version of FBT for adolescent AN.MethodThis was a case‐series design. Parents of medically stable adolescents (11–18 years) with DSM‐5 AN were recruited over 12 months. Parents received online training in parental GSH FBT and 12 20–30 min GSH sessions by phone or online over 6 months. Recruitment, dropout, changes in weight, and eating‐related psychopathology were assessed. Analyses used mixed modeling that included all data for all participants.ResultsOf the 19 families that participated, most were white (94%) and from intact families (88%). Baseline median BMI (mBMI) percent was 85.01% (SD = 4.31). Participants’ mBMI percent increased to 97.31% (SD ± 7.48) at the end of treatment (EOT) (ES = 2.06; CI= 0.13–3.99). Eating‐related psychopathology improved by EOT (ES = 0.58; CI=.04–1.21). Dropout rate was 21% during treatment and 33% during follow‐up.DiscussionParental GSH‐FBT is feasible and acceptable to families willing to undertake online treatment. Follow‐up data was only available for nine families (47%); thus further systematic evaluation is required before reaching conclusions about the efficacy of this approach.
The blubber adipocyte index: A nondestructive biomarker of adiposity in humpback whales (Megaptera novaeangliae)
Authors: Castrillon Juliana , Huston Wilhelmina , Bengtson Nash Susan 
Published: June 2017

AbstractThe ability to accurately evaluate the energetic health of wildlife is of critical importance, particularly under conditions of environmental change. Despite the relevance of this issue, currently there are no reliable, standardized, nonlethal measures to assess the energetic reserves of large, free‐roaming marine mammals such as baleen whales. This study investigated the potential of adipocyte area analysis and further, a standardized adipocyte index (AI), to yield reliable information regarding humpback whale (Megaptera novaeangliae) adiposity. Adipocyte area and AI, as ascertained by image analysis, showed a direct correlation with each other but only a weak correlation with the commonly used, but error prone, blubber lipid‐percent measure. The relative power of the three respective measures was further evaluated by comparing humpback whale cohorts at different stages of migration and fasting. Adipocyte area, AI, and blubber lipid‐percent were assessed by binary logistic regression revealing that adipocyte area had the greatest probability to predict the migration cohort with a high level of redundancy attributed to the AI given their strong linear relationship (r = −.784). When only AI and lipid‐percent were assessed, the performance of both predictor variables was significant but the power of AI far exceeded lipid‐percent. The sensitivity of adipocyte metrics and the rapid, nonlethal, and inexpensive nature of the methodology and AI calculation validate the inclusion of the AI in long‐term monitoring of humpback whale population health, and further raises its potential for broader wildlife applications.