bluuebunny/crossref_metadata_2025 huggingface dataset:
geNov: A new metric for measuring novelty and relevancy in biomedical information retrieval
Authors: An Xiangdong , Huang Jimmy Xiangji
Published: October 2017

For diversity and novelty evaluation in information retrieval, we expect that the novel documents are always ranked higher than the redundant ones and the relevant ones higher than the irrelevant ones. We also expect that the level of novelty and relevancy should be acknowledged. Accordingly, we expect that the evaluation algorithm would reward rankings that respect these expectations. Nevertheless, there are few research articles in the literature that study how to meet such expectations, even fewer in the field of biomedical information retrieval. In this article, we propose a new metric for novelty and relevancy evaluation in biomedical information retrieval based on an aspect‐level performance measure introduced by TREC Genomics Track with formal results to show that those expectations above can be respected under ideal conditions. The empirical evaluation indicates that the proposed metric,geNov, is greatly sensitive to the desired characteristics above, and the three parameters are highly tuneable for different evaluation preferences. By experimentally comparing with state‐of‐the‐art metrics for novelty and diversity, the proposed metric shows its advantages in recognizing the ranking quality in terms of novelty, redundancy, relevancy, and irrelevancy and in its discriminative power. Experiments reveal the proposed metric is faster to compute than state‐of‐the‐art metrics.
A Novel Spiro[acridine‐9,9′‐fluorene] Derivatives Containing Phenanthroimidazole Moiety for Deep‐Blue OLED Application
Authors: Sun Wei , Zhou Nonglin , Xiao Yin , Wang Shirong , Li Xianggao
Published: October 2017

Typical π–π stacking and aggregation‐caused quenching could be suppressed in the film‐state by the spiro conformation molecular design in the field of organic light‐emitting diodes (OLEDs). Herein, a novel deep‐blue fluorescent material with spiro conformation, 1‐(4‐(tert‐butyl)phenyl)‐2‐(4‐(10‐phenyl‐10H‐spiro[acridine‐9,9′‐fluoren]‐2‐yl)phenyl)‐1H‐phenanthro[9,10‐d]imidazole (SAF‐BPI), was designed and synthesized. The compound consists of spiro‐acridine‐fluorene (SAF) as donor part and phenanthroimidazole (BPI) as acceptor part. Owing to the rigid SAF skeleton, this compound exhibits a high thermal stability with a glass transition temperature (Tg) of 198 °C. The compound exhibits bipolar transporting characteristics demonstrated by the single‐carrier devices. The non‐doped OLEDs based on the SAF‐BPI as the emitting layer shows maximum emission at 448 nm, maximum luminance of 2122 cd m−2, maximum current efficiency (CE) of 3.97 cd A−1, and a maximum power efficiency of 2.08 lm W−1. The chromaticity coordinate is stable at (0.15, 0.10) at the voltage of 7–11 V. The device shows a slow efficiency roll‐off with CE of 3.35 and 2.85 cd A−1 at 100 and 1000 cd m−2, respectively.
Continuous‐Action XCSR with Dynamic Reward Assignment Dedicated to Control of Black‐Box Mechanical Systems
Authors: Hashemnia Saeed , Shariat Panahi Masoud , Mahjoob Mohammad
Published: October 2017

A real‐value classifier system (CSR) is improved by the introduction of a continuous domain of actions to be employed for control of mechanical systems where there is no information concerning the system's mathematical model. To enable the classifier system to handle real‐world control problems where continuous (non‐discrete) actions are required, the exploitation of fuzzy membership functions is proposed. To cope with the dynamic system's delayed response due to its mass inertia, a dynamic reward assignment mechanism is incorporated into the proposed CSR. This allows the rapid calculation of the reward and hence enables the controller to be used in such real time applications. To demonstrate the efficiency of the developed enhanced CSR, it is employed as the controller to balance an unmanned bicycle, without using bicycle properties for the design process of the enhanced CSR. Simulation results show that in terms of overshoot and settling time, the proposed classifier system outperforms traditional XCSR as well as some of the more common balance‐control strategies reported in the literature, as verified using ADAMS software.
Setting the design space of biorefineries through sustainability values, a practical approach
Authors: Palmeros Parada Mar , Asveld Lotte , Osseweijer Patricia , Posada John A.
Published: October 2017

Sustainable development has become an outstanding aspiration in our society. However, the meaning of sustainability and how it should be operationalized is a complex issue that depends on subjective beliefs and values. To advance toward sustainable biobased production, we present an approach to delimit the design space of biorefineries by considering stakeholders’ values. Concepts from Design for Values were taken as the starting point for this approach, which was further developed with a biojet fuel production case in the Brazilian states of Minas Gerais and São Paulo. Design propositions that considered the interaction between stakeholders’ values, sustainability, and the production system were derived and used to suggest design space boundaries. These design boundaries are indicative, allowing for deliberation during future design activities. Through them, designers are prompted to actively reflect on the interaction between biorefinery systems and the socioeconomic and environmental context around them. By opening the design process to stakeholders’ values, we have developed a constructivist approach to incorporate sustainability in an inclusive and context‐specific manner during the early stages of biorefinery design. © 2017 Society of Chemical Industry and John Wiley & Sons, Ltd
Better Safe than Sorry: Risking Irresponsibility by Seeking Uncertainty
Authors: Nordbye Gro Hege Haraldsen , Riege Anine H. , Teigen Karl Halvor
Published: October 2017

Research findings differ as to whether choosing a risky option is an efficient strategy for decision makers seeking to avoid responsibility for potential failures. A risky choice may leave the final outcome to chance factors, but the decision maker can still be held responsible for choosing risk. Further, it is unclear whether a risky choice is a responsible choice. The present article investigates the putative relationship between risk‐taking and responsibility by drawing a distinction between being responsible for the outcome (R1) versus acting responsibly (R2). Four experiments were performed, in which participants were presented with scenarios describing decision makers facing a choice between a risky (uncertain) option and a riskless (certain) option, framed in terms of losses or equivalent gains. The results showed that decision makers who chose the risky alternative were judged to have acted in a less responsible manner (R2), while still being held equally responsible for the outcome (R1), unless they were ignorant of the risks involved. Choosing risk did not absolve decision makers from blame, despite being less causal and less in control than those who chose the riskless option. Risky decision makers were also judged to be more personally involved. The dissociation between R1 and R2 ratings confirms earlier findings and serves to clarify an alleged relationship between risky choices and responsibility aversion. Framing effects for own choices were found in both scenarios. In contrast, responsibility ratings were only slightly affected by frame. Copyright © 2017 John Wiley & Sons, Ltd.
The Function of the Golgi Ribbon Structure – An Enduring Mystery Unfolds!
Authors: Gosavi Prajakta , Gleeson Paul A.
Published: October 2017

The Golgi apparatus in vertebrate cells consists of individual Golgi stacks fused together in a continuous ribbon structure. The ribbon structure per se is not required to mediate the classical functions of this organelle and the relevance of the “ribbon” structure has been a mystery since first identified ultrastructurally in the 1950s. Recent advances recognize a role for the Golgi apparatus in a range of cellular processes, some mediated by signaling networks which are regulated at the Golgi. Here we review the cellular processes and signaling events regulated by the Golgi apparatus and, in particular, explore an emerging theme that the ribbon structure of the Golgi contributes directly to the regulation of these higher order functions.
Electrical stimulation improved cognitive deficits associated with traumatic brain injury in rats
Authors: Zheng Zhi‐tong , Dong Xin‐long , Li Ya‐dan , Gao Wei‐wei , Zhou Yuan , Jiang Rong‐cai , Yue Shu‐yuan , Zhou Zi‐wei , Zhang Jian‐ning
Published: October 2017

Introduction

Cognitive deficits associated with traumatic brain injury (TBI) reduce patient quality of life. However, to date, there have been no effective treatments for TBI‐associated cognitive deficits. In this study, we aimed to determine whether electrical stimulation (ES) improves cognitive deficits in TBI rats.

Methods

Rats were randomly divided into three groups: the Sham control group, electrical stimulation group (ES group), and No electrical stimulation control group (N‐ES group). Following fluid percussion injury, the rats in the ES group received ES treatment for 3 weeks. Potent cognitive function‐relevant factors, including the escape latency, time percentage in the goal quadrant, and numbers of CD34+ cells, von Willebrand Factor+ (vWF+) vessels, and circulating endothelial progenitor cells (EPCs), were subsequently assessed using the Morris water maze (MWM) test, immunohistochemical staining, and flow cytometry.

Results

Compared with the rats in the N‐ES group, the rats in the ES group exhibited a shorter escape latency on day 3 (p = .025), day 4 (p = .011), and day 5 (p = .003), as well as a higher time percentage in the goal quadrant (p = .025) in the MWM test. After 3 weeks of ES, there were increased numbers of CD34+ cells (p = .008) and vWF+ vessels (p = .000) in the hippocampus of injured brain tissue in the ES group compared with those in the N‐ES group. Moreover, ES also significantly increased the number of EPCs in the peripheral blood from days 3 to 21 after TBI in the ES group (p < .05).

Conclusions

Taken together, these findings suggest that ES may improve cognitive deficits induced by TBI, and this protective effect may be a result, in part, of enhanced angiogenesis, which may be attributed to the increased mobilization of EPCs in peripheral blood.
Investigation of the COMT Val158Met variant association with age of onset of psychosis, adjusting for cannabis use
Authors: Lodhi Rohit J. , Wang Yabing , Rossolatos David , MacIntyre Georgina , Bowker Alexandra , Crocker Candice , Ren Hongyan , Dimitrijevic Aleksandra , Bugbee Darren A. , Loverock Alexandra , Majeau Brett , Sivapalan Sudhakar , Newton Virginia M. , Tibbo Philip , Purdon Scot E. , Aitchison Katherine J.
Published: October 2017

Objective

COMT rs4680 (Val158Met) genotype moderates the effect of cannabis on the age of onset of psychosis (AoP). We investigated the association between rs4680 and AoP, after adjusting for relevant covariates, in a Canadian Caucasian sample.

Methods

One hundred and sixty‐nine subjects with psychosis were recruited. AoP, defined as age of DSM‐IV diagnosis was established using the Structured Clinical Interview for DSM‐IV. Cannabis use data were collected using a self‐report computerized questionnaire. DNA was extracted from saliva and genotyping of the COMT Val158Met polymorphism was done by SNaPshot and TaqMan assays. Logistic regression and Kaplan–Meier analysis results are reported.

Results

In those who had used cannabis before 20 years of age, rs4680 had a trend level effect on AoP (median AoP: Val/Val < Val/Met < Met/Met 19.37, 20.95, 21.24 years, respectively; log‐rank test p = .051).

Conclusion

Our data are indicative of the need to further investigate the association between the COMT rs4680 variant and AoP in the context of adolescent cannabis use.
Countywide implementation of crisis intervention teams: Multiple methods, measures and sustained outcomes
Authors: Kubiak Sheryl , Comartin Erin , Milanovic Edita , Bybee Deborah , Tillander Elizabeth , Rabaut Celeste , Bisson Heidi , Dunn Lisa M. , Bouchard Michael J. , Hill Todd , Schneider Steven
Published: October 2017

The crisis intervention team (CIT) is a tool that can be used to foster pre‐booking diversion of individuals with mental illness from the criminal justice system and into community treatment services. Although CIT is often implemented solely as the training of law enforcement officers, the model stipulates that CIT is a vehicle for collaboration with community stakeholders who share a similar philosophy, as well as expanded mental health services offering a 24 hour–seven days per week drop‐off option for law enforcement officers. This case study presents the countywide implementation of CIT and expands previous findings on the prevalence of officer interaction with persons with mental health issues and CIT training outcomes, including changes in officer perception of individuals with mental health issues. Furthermore, analysis of the disposition of calls for officer assistance coded as mental health or suicide found significant increases in officer drop‐offs to the mental health crisis center post‐CIT training. Interrupted time series analysis determined that this change has been sustained over time, perhaps owing to the unique communication between county law enforcement and mental health staff. Implications for policy and practice are discussed.
Labelling Proteins with Carbon Nanodots
Authors: Rao Chethana , Khan Syamantak , Verma Navneet C. , Nandi Chayan Kanti
Published: October 2017

We present efficient labelling of several proteins with orange‐emissive carbon dots. N‐Hydroxysuccinimide was used to activate the carboxyl groups of carbon dots, which subsequently reacted with the lysine groups present on the protein. Labelling was confirmed by UV absorption spectroscopy, PAGE and fluorescence correlation spectroscopy. Protein‐conjugated carbon dots showed an enhancement in fluorescence lifetime and intensity owing to reduced intramolecular dynamic fluctuations. Single‐molecule fluorescence measurements showed reduced fluorescence fluctuations and higher photon budget after protein tagging. Our study opens up opportunities to use carbon dots as highly precise biolabelling probes.
Robotic simultaneous resection of rectal cancer and liver metastases
Authors: Sunil Supreet , Restrepo Juliana , Azin Arash , Hirpara Dhruvin , Cleary Sean , Cleghorn Michelle C. , Wei Alice , Quereshy Fayez A.
Published: October 2017

Key Clinical Message

Surgical resection is the only potential cure for colorectal cancer with synchronous liver metastases (SLM). Simultaneous resection of colorectal cancer and SLM using robotic‐assistance has been rarely reported. We demonstrate that robotic‐assisted simultaneous resection of colorectal cancer and SLMs is feasible, safe, and has potential to demonstrate good oncologic outcomes.
Allogeneic hematopoietic cell transplantation in an adult patient with Glanzmann thrombasthenia
Authors: Cid Ana R. , Montesinos Pau , Sánchez‐Guiu Isabel , Haya Saturnino , Lorenzo Jose I. , Sanz Jaime , Moscardo Federico , Puig Nieves , Planelles Dolores , Bonanad Santiago , Sanz Guillermo F. , Vicente Vicente , González‐Manchón Consuelo , Lozano María L. , Rivera José , Sanz Miguel A.
Published: October 2017

Key Clinical Message

Glanzmann thrombasthenia is a rare bleeding disorder that can present life‐threatening bleeding. Our patients develop antiplatelet antibodies that become refractory to any pharmacological treatment. Allogeneic hematopoietic stem‐cell transplantation is the only currently curative procedure, but has major risks mainly in adult; indeed, our patient died.
Highly Interconnected Macroporous and Transparent Indium Tin Oxide Electrode
Authors: Mierzwa Maciej , Lamouroux Emmanuel , Durand Pierrick , Etienne Mathieu
Published: October 2017

A macroporous indium tin oxide (ITO) electrode has been obtained by electrospinning nanofibers from polyvinylpyrrolidone and ITO precursors on a fused silica substrate covered by polystyrene, followed by a heat treatment that induced a drastic modification in the material texture. The resulting electrode structure is consisting of highly interconnected nanofilaments of sizes between 70 and 170 nm. The electrode is robust, fixed to the substrate, transparent in the visible light region, and possesses excellent electrochemical properties in comparison to a planar ITO electrode, that is, improved reversibility with ferrocenedimethanol and greatly enhanced oxidation for ascorbic acid. SEM and XRD measurements confirm ITO formation. This porous ITO electrode can be modified electrochemically with mesostructured methylated silica and applied to a combined electrochemical and spectral detection of industrial dyes (methylene blue, Meldola's blue, and methylene green) from water. For methylene blue analysis, a linear range of detection between 20 nM and 2 μM and a limit of detection of 17 nM are observed. Finally, the spectroelectrochemical analysis of a solution with mixed dyes has been performed.
On the Mechanism of Scanning Electrochemical Potential Microscopy
Authors: Friedl Jochen , Gu Jingying , Stimming Ulrich , Horrocks Benjamin R.
Published: October 2017

Scanning electrochemical potential microscopy (SECPM) is a type of probe microscopy, in which a sharp tip similar to those employed in electrochemical tunnelling microscopy is connected to a high impedance amplifier, but the tip potential instead of tip current is used as the signal in the feedback loop. SECPM has been found to provide much higher spatial resolution than would be expected on the basis of a mechanism in which the tip responds to the local electrochemical potential of the solution; in fact, it can obtain atomic resolution similar to STM, but is a superior technique for imaging electronically insulating objects such as proteins on a metal surface. We suggest a mechanism for these high‐resolution images based on electron exchange between tip and substrate coupled to faradaic processes at the tip/solution interface. This mechanism operates alongside the conventional mechanism in which the tip responds to the local potential in the diffuse layer of the substrate and allows a simple description of the sigmoidal tip potential−distance curves that have been reported.
Bilayer Vesicles as a Noncovalent Immobilization Platform of Electrocatalysts for Energy Conversion in Neutral Aqueous Media
Authors: Chung Min‐Wen , Liu Yu‐Chiao , Yen Tao‐Hung , Chiang Ming‐Hsi
Published: October 2017

We show that synthetic [FeFe]‐hydrogenase mimics embedded within liposomes can be immobilized on high‐surface‐area carbon blacks for the construction of a three‐dimensional (3D) electrode for H2 production in neutral aqueous media. In this design, the bilayer vesicles (liposomes) serve as a water‐insoluble electrocatalyst carrier, facilitating access of the embedded catalysts to aqueous solution. Fast electron‐transfer rates and low overpotentials are achieved compared to water‐soluble catalysts. The electron‐transfer rate constant between the embedded [(μ‐bdt)Fe2(CO)6] (bdt=1,2‐benzenedithiolate; 1) and the electrode is estimated to be 1.33±0.15 s−1. Immobilized [(μ,κ2‐bdt‐Me)(μ‐PPh2)Fe2(CO)5] (Me=methyl; 3) is able to catalyze H2 production in Na2SO4(aq) solution (pH=7) at −1.06 V (vs. SHE) with an overpotential of approximately 400 mV. The reported general method for the construction of 3D electrodes paves the way to potential applications of molecular catalysts in energy devices.
Selecting the number of factors in principal component analysis by permutation testing—Numerical and practical aspects
Authors: Vitale Raffaele , Westerhuis Johan A. , Næs Tormod , Smilde Age K. , de Noord Onno E. , Ferrer Alberto
Published: October 2017

Selecting the correct number of factors in principal component analysis (PCA) is a critical step to achieve a reasonable data modelling, where the optimal strategy strictly depends on the objective PCA is applied for. In the last decades, much work has been devoted to methods like Kaiser's eigenvalue greater than 1 rule, Velicer's minimum average partial rule, Cattell's scree test, Bartlett's chi‐square test, Horn's parallel analysis, and cross‐validation. However, limited attention has been paid to the possibility of assessing the significance of the calculated components via permutation testing. That may represent a feasible approach in case the focus of the study is discriminating relevant from nonsystematic sources of variation and/or the aforementioned methodologies cannot be resorted to (eg, when the analysed matrices do not fulfill specific properties or statistical assumptions). The main aim of this article is to provide practical insights for an improved understanding of permutation testing, highlighting its pros and cons, mathematically formalising the numerical procedure to be abided by when applying it for PCA factor selection by the description of a novel algorithm developed to this end, and proposingad hocsolutions for optimising computational time and efficiency.
Experimental and Theoretical Interpretation on the Magnetic Behavior in a Series of Pentagonal‐Bipyramidal DyIII Single‐Ion Magnets
Authors: Li Min , Wu Haipeng , Yang Qi , Ke Hongshan , Yin Bing , Shi Quan , Wang Wenyuan , Wei Qing , Xie Gang , Chen Sanping
Published: October 2017

Taking advantage of the steric hindrance and charge‐driving effects, four air‐stable pentagonal bipyramidal mononuclear DyIII compounds were hydrothermally synthesized. With a tetradentate ligand, N,N′‐bis(2‐methylenepyridinyl)ethylenediamine (Bpen), invariably coordinates to DyIII in an equatorial plan, 1–3 achieve an orderly transformation of the ligand field by sequentially replacing the remaining sites of the DyIII ion. Compound 4 possesses the same coordination atoms but a different peripheral coordination sphere with 3. Magnetic characterizations display that the compounds are field‐induced single‐ion magnets (SIM) with actually low barriers, even though 2 has both the same atoms and a similar geometry of the first sphere compared with [Dy(bbpen)Cl] (2′, H2bbpen=N,N′‐bis(2‐hydroxybenzyl)‐N,N′‐bis(2‐methylpyridyl)ethylenediamin), a high‐performance SIM previously reported. Detailed ab initio calculations have been employed to further elucidate the electronic and magnetic structure of the low‐lying energy levels of compounds 1–4 and 2′. The theoretical results indicate there is an apparent difference in the electronic structure for these compounds. The analysis on the electrostatic potential further demonstrates that although the pentagonal bipyramidal D5h is one of the ideal configurations expected, the electron density of the donor atoms from the different hybridizations and other functional groups, outside the first sphere, should also be considered in the rational design of promising molecular magnets.
Synthesis and Demonstration of the Biological Relevance of sp3‐rich Scaffolds Distantly Related to Natural Product Frameworks
Authors: Foley Daniel J. , Craven Philip G. E. , Collins Patrick M. , Doveston Richard G. , Aimon Anthony , Talon Romain , Churcher Ian , von Delft Frank , Marsden Stephen P. , Nelson Adam
Published: October 2017

The productive exploration of chemical space is an enduring challenge in chemical biology and medicinal chemistry. Natural products are biologically relevant, and their frameworks have facilitated chemical tool and drug discovery. A “top‐down” synthetic approach is described that enabled a range of complex bridged intermediates to be converted with high step efficiency into 26 diverse sp3‐rich scaffolds. The scaffolds have local natural product‐like features, but are only distantly related to specific natural product frameworks. To assess biological relevance, a set of 52 fragments was prepared, and screened by high‐throughput crystallography against three targets from two protein families (ATAD2, BRD1 and JMJD2D). In each case, 3D fragment hits were identified that would serve as distinctive starting points for ligand discovery. This demonstrates that frameworks that are distantly related to natural products can facilitate discovery of new biologically relevant regions within chemical space.
Spectroscopic and Theoretical Characterization of Through‐Space Conjugation of Foldamers with a Tetraphenylethene Hinge
Authors: Luo Wenwen , Nie Han , He Bairong , Zhao Zujin , Peng Qian , Tang Ben Zhong
Published: October 2017

Through‐space conjugation is an important noncovalent interaction in artificial materials and biomacromolecules. Establishing relationships between geometry and property is of high significance to provide deeper insights into this phenomenon. In this work, we have focused on the through‐space conjugation in a new class of foldamers with a folded tetraphenylethene core. We have studied its impact on the photophysical properties through experimental measurements and theoretical calculations. It is found that the through‐space conjugation makes significant contributions to the short‐wavelength absorption in these foldamers. Moreover, these foldamers exhibit aggregation‐enhanced emission (AEE) and apparent blue shifts in their emission spectra on going from solution to aggregates. The structural changes are smaller in the aggregated state than those in the isolated state during the excited‐state relaxation process, which results in lower re‐organization energies. This accounts for the blueshifted and enhanced emissions in the aggregates.
Tuning Electron Flux through Nitrogenase with Methanogen Iron Protein Homologues
Authors: Hiller Caleb J. , Stiebritz Martin T. , Lee Chi Chung , Liedtke Jasper , Hu Yilin
Published: October 2017

Nitrogenase uses a reductase component called Fe protein to deliver electrons to its catalytic partner for substrate reduction. The essential role of Fe protein in catalysis makes it an ideal target for regulating the electron flux and enzymatic activity of nitrogenase without perturbing the cofactor site. This work reports that hybrids between the Fe protein homologs of Methanosarcina acetivorans and the catalytic components of Azotobacter vinelandii can trap substrate CO through reduced electron fluxes. In addition, homology modeling/in silico docking is used to define markers for binding energy and specificity between the component proteins that correlate with the experimentally determined activities. This homologue‐based approach could be further developed to allow identification or design of hybrids between homologous nitrogenase components for mechanistic investigations of nitrogenase through capture of substrates/ intermediates or for transgenic expression of nitrogenase through synthetic biology.
Trust model for reliable node allocation based on daily computer usage behavior
Authors: Shang Yizi , Shang Ling
Published: October 2017

Resource volatility is a major challenge on desktop grid platforms with characteristics that primarily depend on human computer usage behavior. This study proposes a trust model based on Dempster–Shafer theory that predicts the relative reliability of nodes using information on daily computer usage behavior based on the historical information from a desktop grid platform for a desktop grid. In the proposed trust model, called TM‐DG, a degree of trustworthiness is introduced for the nodes to quantify their reliability. Dempster's rule of combination is also applied to exploit two bodies of independent evidence: 1) current node availability as actively probed by a special test node and 2) proportion of allocated tasks successfully completed. The simulations performed on a lightweight desktop grid platform illustrate how TM‐DG can fully utilize the most reliable nodes for a given computation, leading to a reduction in the communication overhead and an improvement in the computing power of the platform.
Nature and Strength of the Inner‐Core H⋅⋅⋅H Interactions in Porphyrinoids
Authors: Singh Ankit , Sahoo Dipak Kumar , Sethi Srikant Kumar , Jena Subhrakant , Biswal Himansu S.
Published: October 2017

Several recent publications have illustrated that electrostatic attraction is not solely responsible for strong hydrogen bonds. Even electropositive and less electronegative atoms such as Te and Se are capable of forming strong H‐bonds. Herein, we provide evidence for intramolecular homopolar dihydrogen bonds [HOMO‐DHBs; X−N(C)−Hδ+⋅⋅⋅δ+H−N(C)−Y] in porphyrins and related compounds for the first time; these bonds are revealed by careful Cambridge Structural Database (CSD) exploration, quantum theory of atoms in molecules, compliance constant calculations, and natural bond orbital and noncovalent interaction (NCI) analysis. A search of the CSD showed that the inner‐core hydrogen atom distances were less than 2.5 Å (sum of the van der Waals radii of two hydrogen atoms is 2.4 Å) in porphyrinoids, i.e. about 75 % of the cases. This suggested an attractive interaction between hydrogen atoms carrying a positive charge, which was further supported by quantum‐chemical calculations. The HOMO‐DHB energy in some cases was found to be as much as around 20 kJ mol−1, which is comparable to that of any conventional H‐bond energy such as for the NH3 dimer. The interplay between hyperconjugative attraction and steric constraint favorably decided the strength of the HOMO‐DHBs. We expect that HOMO‐DHBs could be revealed in many more systems, such as corroles, phlorins, crown ethers, and constrained systems having hydrogen atoms in close contact, and could be an important noncovalent interaction to consider in supramolecular chemistry.
Controlling Non‐Equilibrium Structure Formation on the Nanoscale
Authors: Buchmann Benedikt , Hecht Fabian Manfred , Pernpeintner Carla , Lohmueller Theobald , Bausch Andreas R.
Published: October 2017

Controlling the structure formation of gold nanoparticle aggregates is a promising approach towards novel applications in many fields, ranging from (bio)sensing to (bio)imaging to medical diagnostics and therapeutics. To steer structure formation, the DNA–DNA interactions of DNA strands that are coated on the surface of the particles have become a valuable tool to achieve precise control over the interparticle potentials. In equilibrium approaches, this technique is commonly used to study particle crystallization and ligand binding. However, regulating the structural growth processes from the nano‐ to the micro‐ and mesoscale remains elusive. Here, we show that the non‐equilibrium structure formation of gold nanoparticles can be stirred in a binary heterocoagulation process to generate nanoparticle clusters of different sizes. The gold nanoparticles are coated with sticky single stranded DNA and mixed at different stoichiometries and sizes. This not only allows for structural control but also yields access to the optical properties of the nanoparticle suspensions. As a result, we were able to reliably control the kinetic structure formation process to produce cluster sizes between tens of nanometers up to micrometers. Consequently, the intricate optical properties of the gold nanoparticles could be utilized to control the maximum of the nanoparticle suspension extinction spectra between 525 nm and 600 nm.
Bis(bipyridinium) Salts as Multicolored Electrochromic Devices
Authors: Jordão Noémi , Cruz Hugo , Branco Aida , Pina Fernando , Branco Luís C.
Published: October 2017

Symmetrical and nonsymmetrical oxobis(bipyridinium) cations combined with iodide and bistriflimide anions were prepared. In the case of the bistriflimide‐based bis(bipyridinium) salts, two room‐temperature ionic liquids (RTILs) with a combination of linkers and terminal ethers, [(C3O)bpy(C4O)bpy(C3O)][NTf2]4 and [(C10)bpy(C4O)bpy(C3O)][NTf2]4, were obtained, with glass transition temperatures (between −6.9 and 6.0 °C) higher than those reported previously for salts of dication bipyridinium scaffolds (−17.5 to −30.0 °C). The prepared salt containing [(C10)bpy(C4O)bpy(C10)][NTf2] can form an ionic liquid crystal structure. The most promising salts were tested as efficient and reversible multicolored electrochromic devices through cyclic voltammetry studies and detailed characterizations of their electrochromic performances. In general, tetracations based on oxobis(bipyridinium) salts show higher chromatic contrast and lower coloration efficiency than similar dication salts. Exchange of the anion from iodide to [NTf2] increases the transition times and coloration efficiencies for all the prepared di‐ and tetracation salts. The electrochromic device stability of [(C3O)bpy(C4O)bpyC3O]I4 was tested by on/off cycling; this device loses around 23 % of the initial color after 8640 redox cycles and shows very good cycling stability compared with previously reported diiodide salts.
Global Regulatory Differences for Gene‐ and Cell‐Based Therapies: Consequences and Implications for Patient Access and Therapeutic Innovation
Authors: Coppens Delphi G.M. , De Bruin Marie L. , Leufkens Hubert G.M. , Hoekman Jarno
Published: October 2017

Gene‐ and cell‐based therapies (GCTs) offer potential new treatment options for unmet medical needs. However, the use of conventional regulatory requirements for medicinal products to approve GCTs may impede patient access and therapeutic innovation. Furthermore, requirements differ between jurisdictions, complicating the global regulatory landscape. We provide a comparative overview of regulatory requirements for GCT approval in five jurisdictions and hypothesize on the consequences of the observed global differences on patient access and therapeutic innovation.
State of the art and challenges for test and reliability of emerging nonvolatile resistive memories
Authors: Vatajelu Elena Ioana , Pouyan Peyman , Hamdioui Said
Published: October 2017

The power and reliability issues of today's memories (static and dynamic RAMs) reduce the advances achieved by their implementation in scaled technology. There are several emergent memory technologies that address the technical constraints of today's memories, among which the most promising solutions are the resistance‐based memories, such as phase change memories, the redox‐based resistive memories, and the spin‐transfer torque magnetic memories. These technologies are facing various challenges that have to be addressed to render them efficient in today's applications. Until recently, research focus was on the design for performance and power efficiency, but lately, the test and reliability issues of these devices have become of major concern to the community. This paper presents an overview of the challenges and proposed test and reliability boost solutions developed to suit the needs of the emerging memories under analysis. It underlines (1) the unique faults that occur in the memory cell due to known issues in the emerging storage devices, (2) the dedicated solutions developed for efficient testing of the emerging memories under study, (3) the main reliability concerns related to the emerging storage devices, and (4) the design solutions targeted at mitigating these reliability issues. Copyright © 2017 John Wiley & Sons, Ltd.
Recent microgravity experiments with complex direct current plasmas
Authors: Dietz C. , Kretschmer M. , Steinmüller B. , Thoma M.H.
Published: October 2017

Complex plasmas are low‐temperature plasmas containing micrometer‐sized particles. They are useful as models for strongly coupled many‐body systems. Since the microparticles are strongly affected by gravity, microgravity experiments with complex plasmas are conducted. Here we report on recent microgravity experiments with the experimental facility PK‐4 performed in parabolic flights. In particular, we discuss electrorheological and demixing experiments and the image analysis tools used.
High energy density matter issues related to Future Circular Collider: Simulations of full beam impact with a solid copper cylindrical target
Authors: Tahir N.A. , Burkart F. , Schmidt R. , Shutov A. , Wollmann D. , Piriz A.R.
Published: October 2017

This paper presents numerical simulations of the thermodynamic and hydrodynamic response of a solid copper cylindrical target that is subjected to the full impact of one future circular collider (FCC) ultra‐relativistic proton beam. The target is facially irradiated so that the beam axis coincides with the cylinder axis. The simulations have been carried out employing an energy deposition code, FLUKA, and a 2D hydrodynamic code, BIG2, iteratively. The simulations show that, although the static range of a single FCC proton and its shower in solid copper is ∼1.5 m, the full beam may penetrate up to 350 m into the target as a result of hydrodynamic tunnelling. Moreover, simulations also show that a major part of the target is converted into high energy density (HED) matter, including warm dense matter (WDM) and strongly coupled plasma.
Spirituality and Religion: The Ninth CACREP Core Curriculum Area
Authors: Bohecker Lynn , Schellenberg Rita , Silvey Justin
Published: October 2017

On the basis of the ACA Code of Ethics (American Counseling Association [ACA], 2014) and ACA‐endorsed competencies, the ability to address spirituality and religion is a recommended skill set of counselors. The Council for Accreditation of Counseling and Related Educational Programs (CACREP) addresses the “spirit” in the standards; however, in the training of students, additional focus could be placed on this competency. The authors introduce expert‐reviewed standards to be considered as a 9th core curriculum area of the CACREP Standards (CACREP, ) titled Spirituality and Religion.
Mindfulness and Forgiveness Buffer Distress: Associations With Interpersonal Transgression Blameworthiness
Authors: Jarrett Nicole L. , Pickett Scott M. , Amsbaugh Hayley , Afzal Beenish
Published: October 2017

This study examined psychopathological symptom outcomes in victims of interpersonal transgressions (IPTs) based on differences in offender blameworthiness attributions. Mindfulness and forgiveness were hypothesized to serve as protective factors against depression, anxiety, and stress symptoms. The results highlight the buffering influence of dispositional mindfulness and forgiveness on symptoms of depression, anxiety, and stress. These results provide initial evidence that mindfulness‐ and forgiveness‐based procedures may have beneficial therapeutic outcomes for individuals who experience psychopathology as the result of IPTs, specifically IPTs deemed intentional by the victim.
Prayer Type, Disclosure, and Mental Health Across Religious Groups
Authors: Winkeljohn Black Stephanie , Pössel Patrick , Rosmarin David H. , Tariq Afia , Jeppsen Benjamin D.
Published: October 2017

Researchers have found that disclosure to God partially explains associations between certain prayer types and mental health in a Christian sample. Although researchers have discovered several mediators explaining associations between prayer types and mental health, the use of predominantly Christian samples limits generalizability. In this study, the authors tested disclosure to God as a mediator in Jewish, Muslim, and Christian subsamples. Analyses indicated several differences among the groups; disclosure to God mediated associations between prayer type and mental health only among Christians.
Type 2 diabetes: Does pancreatic fat really matter?
Authors: Guglielmi Valeria , Sbraccia Paolo
Published: October 2017

With the increasing prevalence of obesity, the interest of research in nonalcoholic fatty pancreas disease (NAFPD) has grown. Even though the pancreas appears more susceptible to lipid accumulation compared with the liver, NAFPD has been less investigated due to the limits in detecting techniques. Several definitions and synonyms for NAFPD are used by authors and can be misleading. This, together with differences in methodology and ethnicity, make the integration and comparison of studies on this topic challenging. NAFPD could be used as an early indicator of ectopic fat deposition, which is recognized as a key factor of obesity cardio‐metabolic complications. However, evidence that NAFPD has a pathogenetic role in type 2 diabetes is also emerging. This article reviews the current state of knowledge on the clinical and pathophysiologic relevance of NAFPD in β‐cell function and insulin resistance.
RGD‐Peptide‐Modified NaLuF4:Yb,Er Nanocrystals for Upconversion‐Luminescence‐Targeted Tumor‐Cell Imaging
Authors: Yang Tianshe , Wang Yemao , Gao Hui , Liu Qian , Zhang Kenneth Yin
Published: October 2017

Upconversion NaLuF4 nanophosphors (UCNPs), with excellent upconversion luminescence (UCL) and good biocompatibility, have been synthesized by the solvothermal method. The surfaces of the NaLuF4 UCNPs have been modified with the tripeptide arginylglycylaspartic acid (RGD) for targeting tumor cells, based on their high and specific affinity to the transmembrane receptor αvβ3 integrin. The morphology, size, and UCL properties of the UCNPs have been investigated in detail. The methyl thiazolyl tetrazolium assay suggests low cytotoxicity of the UCNPs to tumor cells and normal cells, indicative of their suitability for bioapplications. The RGD‐modified NaLuF4 nanocrystals have been used for UCL‐targeted cell imaging in U87MG tumor cells. The results demonstrate that RGD modification yields NaLuF4 UCNPs suitable for UCL‐targeted cell imaging under excitation at 980 nm, owing to the high and specific affinity between RGD and αvβ3 integrin.
Development of Albumin‐closo‐Dodecaborate Conjugates as Boron Carriers for Neutron‐Capture Therapy by Ru(bpy)3‐Photocatalyzed Modification of Tyrosine
Authors: Sato Shinichi , Ishii Satomu , Nakamura Hiroyuki
Published: October 2017

Invited for the cover of this issue is the group of Hiroyuki Nakamura from Tokyo Institute of Technology, Yokohama, Japan. The cover image shows the development of albumin‐closo‐dodecaborate conjugates as boron carriers for neutron‐capture therapy by ruthenium‐photocatalyzed modification of tyrosine.
Copper‐Catalyzed One‐Pot Tandem Reaction for the Synthesis of Imidazo[1,2‐c][1,2,3]triazolo[1,5‐a]quinazolines
Authors: Nandwana Nitesh K. , Shinde Vikki N. , Saini Hitesh K. , Kumar Anil
Published: October 2017

A copper‐catalyzed tandem reaction of 2‐(2‐bromoaryl)imidazoles/2‐(2‐bromoaryl)benzimidazoles, alkynes, and sodium azide was developed for the synthesis of imidazo[1,2‐c][1,2,3]triazolo[1,5‐a]quinazolines in moderate to excellent yields (50–85 %). The one‐pot method involves copper‐catalyzed azide–alkyne cycloaddition (CuAAC), intramolecular cross‐dehydrogenative C–N bond formation, and Ullmann‐type C–N coupling. This protocol involves the use of air as the oxidant under mild and ligand‐free reaction conditions, and the reaction can be performed with a broad range of substrates with high efficiency.
Sodium‐Ion Battery Anodes Comprising Carbon Sheets: Stable Cycling in Half‐ and Full‐Pouch Cell Configuration
Authors: Tang Jialiang , Barker Jerry , Pol Vilas G.
Published: October 2017

In this work, carbon sheets derived from starch packing peanuts were evaluated for their viability as sodium‐ion anodes in both half‐cell and full‐pouch cell configurations. The carbon sheets are ≈1 μm thick and 5–50 μm wide in dimensions with hard carbon structuring. The carbon sheets have a surface area of 430 m2 g−1 with 92.5 % micropores (<2 nm) and 7.5 % mesopores (2–6 nm). Moreover, the carbon sheets contain a native Na2CO3 layer on the surface that could act as stable artificial solid–electrolyte interphase (SEI). The carbon sheet anode delivers 153 mAh g−1 of reversible capacity at 50 mA g−1 and 55 mAh g−1 at 1000 mA g−1 with good cycling stability (92 % capacity retention) after 150 cycles. Post‐diagnostic analysis of the cycled carbon sheet electrode reveals that sheet‐like morphology of the carbon remains preserved after one hundred discharging–charging cycles and no excessive SEI formation is observed. The carbon sheet anodes, when paired with a NaaNi1−x−y−zMnxM1yM2zO2 cathode (M1 and M2 are transition metals) by Faradion Limited (UK), exhibit an average discharge voltage of 3.15 V. Stable cycling is demonstrated in full‐cells with 90 % capacity retention after 200 cycles and 84 % retention after 300 cycles in pouch cells. This excellent long‐term cycling stability with an average coulombic efficiency of 99.8 % is among the best reported for sodium‐ion full‐cells in the literature and is attributed to the material's stable SEI formation.
Estimation of inelastic displacement ratio for base‐isolated structures
Authors: Yaghmaei‐Sabegh Saman , Safari Sina , Ghayouri Karim Abdolmohammad
Published: October 2017

This study develops a straightforward approximate method to estimate inelastic displacement ratio, C1 for base‐isolated structures subjected to near‐fault and far‐fault ground motions. Taking into account the inelastic behavior of isolator and superstructure, a 2 degrees of freedom model is employed. A total of 90 earthquake ground motions are selected and classified into different clusters according to the frequency content features of records represented by the peak ground acceleration to peak ground velocity ratio, Ap/Vp. A parametric study is conducted, and effective factors in C1 (i.e., fundamental vibration period of the superstructure, Ts; postyield stiffness ratio of the superstructure, αs; strength reduction ratio, R; vibration period of the isolator, Tb; strength of the isolator, Q; ratio of superstructure mass to total mass of the system, γm) are recognized. The results indicate that the practical range of C1 values could be expected for base‐isolated structures. Subsequently, effective parameters are included in simple predictive equations. Finally, the accuracy of the proposed approximate equations is evaluated and verified through error measurement, and comparisons are made in the analyses.
Applying adverse outcome pathways and species sensitivity–weighted distribution to predicted-no-effect concentration derivation and quantitative ecological risk assessment for bisphenol A and 4-nonylphenol in aquatic environments: A case study on Tianjin City, China
Authors: Wang Ying , Na Guangshui , Zong Humin , Ma Xindong , Yang Xianhai , Mu Jingli , Wang Lijun , Lin Zhongsheng , Zhang Zhifeng , Wang Juying , Zhao Jinsong
Published: October 2017

Adverse outcome pathways (AOPs) are a novel concept that effectively considers the toxic modes of action and guides the ecological risk assessment of chemicals. To better use toxicity data including biochemical or molecular responses and mechanistic data, we further developed a species sensitivity–weighted distribution (SSWD) method for bisphenol A and 4-nonylphenol. Their aquatic predicted-no-effect concentrations (PNECs) were derived using the log-normal statistical extrapolation method. We calculated aquatic PNECs of bisphenol A and 4-nonylphenol with values of 4.01 and 0.721 µg/L, respectively. The ecological risk of each chemical in different aquatic environments near Tianjin, China, a coastal municipality along the Bohai Sea, was characterized by hazard quotient and probabilistic risk quotient assessment techniques. Hazard quotients of 7.02 and 5.99 at 2 municipal sewage sites using all of the endpoints were observed for 4-nonylphenol, which indicated high ecological risks posed by 4-nonylphenol to aquatic organisms, especially endocrine-disrupting effects. Moreover, a high ecological risk of 4-nonylphenol was indicated based on the probabilistic risk quotient method. The present results show that combining the SSWD method and the AOP concept could better protect aquatic organisms from adverse effects such as endocrine disruption and could decrease uncertainty in ecological risk assessment. Environ Toxicol Chem 2018;37:551–562. © 2017 SETAC