bluuebunny/crossref_metadata_2025 huggingface dataset:
Integrated Thin Film Battery Design for Flexible Lithium Ion Storage: Optimizing the Compatibility of the Current Collector‐Free Electrodes
Authors: Zhao Wenyu , Bai Miao , Li Shaowen , Tang Xiaoyu , Wu Weiwei , Sun Changchun , Yin Xiaokang , Zhou Jie , Yuan Shuai , Ma Yue
Published: August 2019

The design of flexible full‐cell configuration relies on the light‐weight arrangement, structural robustness, compositional compatibility, and shape conformability of the coherent components. In this article, a general and scalable spin‐coating approach is developed to integrate the flexible, current‐collector‐free cathode and anode in the thin film batteries with the layer‐stacked configuration. The design of the ternary composite anode involves the reduced graphene oxide encapsulation of the MoS2/N‐doped carbon microrods composite (rGO‐MoS2/NC) via the facile hydrothermal‐calcination process. In the similar structure design of the cathode, the ball‐milled nanocrystalline mixture of LiMn2O4 and LiVPO4F is wrapped within the GO interfacial protection layer. Furthermore, the slurries of electroactive materials with the predetermined areal capacity ratio of negative to positive electrodes (N/P ratio) are cast onto both sides of the nano‐SiO2 modified polyethylene (SiO2‐MPE) separator via the facile spin‐coating process. The prototype full‐cell configuration delivers a high reversible capacity, satisfactory capacity retention at the high rate, as well as good cyclability under different mechanical loadings. This integrated thin film battery model showcases its potential use in the flexible electronic devices.
Polaronic Trions at the MoS2/SrTiO3 Interface
Authors: Sarkar Soumya , Goswami Sreetosh , Trushin Maxim , Saha Surajit , Panahandeh‐Fard Majid , Prakash Saurav , Tan Sherman Jun Rong , Scott Mary , Loh Kian Ping , Adam Shaffique , Mathew Sinu , Venkatesan Thirumalai
Published: August 2019

The reduced electrical screening in 2D materials provides an ideal platform for realization of exotic quasiparticles, that are robust and whose functionalities can be exploited for future electronic, optoelectronic, and valleytronic applications. Recent examples include an interlayer exciton, where an electron from one layer binds with a hole from another, and a Holstein polaron, formed by an electron dressed by a sea of phonons. Here, a new quasiparticle is reported, “polaronic trion” in a heterostructure of MoS2/SrTiO3 (STO). This emerges as the Fröhlich bound state of the trion in the atomically thin monolayer of MoS2 and the very unique low energy soft phonon mode (≤7 meV, which is temperature and field tunable) in the quantum paraelectric substrate STO, arising below its structural antiferrodistortive (AFD) phase transition temperature. This dressing of the trion with soft phonons manifests in an anomalous temperature dependence of photoluminescence emission leading to a huge enhancement of the trion binding energy (≈70 meV). The soft phonons in STO are sensitive to electric field, which enables field control of the interfacial trion–phonon coupling and resultant polaronic trion binding energy. Polaronic trions could provide a platform to realize quasiparticle‐based tunable optoelectronic applications driven by many body effects.
Magnetically Controllable Liquid Metal Marbles
Authors: Chen Rui , Xiong Qin , Song Rui‐Zhou , Li Kai‐Lin , Zhang Yu‐Xin , Fang Cheng , Guo Jiang‐Long
Published: August 2019

Gallium‐based liquid metal alloys (LMAs) are extensively studied and used recently due to their excellent fluidity, high conductivity, and low evaporation pressure. Nonwettable and nonsticky liquid metal marbles (LMMs) are also developed to address the stickiness issue of oxidized LMAs in air. Current LMMs, however, lack acceptable controllability, shape stability, and robustness, greatly limiting their practical application. Here, a magnetically controllable liquid metal marble (MCLMM) that is noncorrosive and nonsticky, and exhibits good elasticity and mechanical robustness, is presented. The as‐obtained MCLMM consists of a soft liquid metal core coated with a mixture of ferronickel (FN) and polyethylene (PE) microparticles. This combined structure shows excellent magnetic controllability, good elasticity, and favorable mechanical robustness, as demonstrated by contact angle measurements, rolling angle measurements, corrosive testing, magnetically actuated locomotion, and impact and bounce tests. The MCLMM also possesses satisfying stability in air and stability against temperature changing. In addition, its capabilities are demonstrated as a robotic motor, controllable obstacle cleaner, and a flexible switch for circuits, which shows the potential for MCLMM applications in robotic locomotion and manipulation, electronic circuits, and beyond.
A 3D‐Printed Electrochemical Water Splitting Cell
Authors: Lee Chong‐Yong , Taylor Adam C. , Beirne Stephen , Wallace Gordon G.
Published: August 2019

3D printing offers an attractive approach in fabricating complex designs across a wide range of materials to meet the functional requirements of targeted applications. In this study, the surface‐patterned metallic electrodes are printed and integrated with custom built reaction vessels produced via a polymer‐based 3D printing approach to create a complete electrochemical cell. It is shown that metallic electrodes with conical surface structures can be printed from Ti and Ni. In addition to conventional flat electrodes, the design can be tailor‐made to any desirable geometry such as a curved structure. The transformation of inactive Ti electrodes with the deposition of an active catalyst can be readily obtained by electrodeposition to enhance the electrode functionality. A new design of fully printed compartmented electrochemical cell with both anode and cathode facing outward, separated by a Nafion membrane, enabling the water oxidation and proton reduction reactions to occur in their respective compartments is fabricated.
Organocatalyzed Enantioselective Michael Addition of 2‐Hydroxypyridines and α,β‐Unsaturated 1,4‐Dicarbonyl Compounds
Authors: Wu Yu‐Chun , Jhong Yi , Lin Hui‐Jie , Swain Sharada Prasanna , Tsai Hui‐Hsu Gavin , Hou Duen‐Ren
Published: August 2019

The framework of 2‐pyridones is prevalent in biologically and medicinally important molecules. Here we report that chiral N‐substituted 2‐pyridones were prepared by enantioselective, organocatalytic aza‐Michael additions of halogenated 2‐hydroxypyridines (pyridin‐2(1H)‐ones) to α,β‐unsaturated‐1,4‐dketones or 1,4‐ketoesters. The reactions were optimized by the choice of solvents and systematic screening of Cinchona alkaloid‐based bifunctional catalysts to achieve excellent yields and enantioselectivities (up to 98% yield and >99% ee). Density functional theory calculations provided rationales for the observed enantioselectivity. Formal synthesis of a human rhinovirus protease inhibitor was achieved using the chiral Michael adduct generated by this method.

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On the Crack‐Tip Region Stress Field in Molecular Systems: The Case of Ideal Brittle Fracture
Authors: Gallo Pasquale
Published: August 2019

Continuum‐based fracture mechanics breaks down at the nanoscale where the discrete nature of atoms cannot be neglected. Intriguingly, this work shows that the concept of stress intensity factor is still valid if the atoms are modeled. Molecular statistics simulations are conducted on single‐edge cracked samples of ideal brittle silicon, varying the size until few nanometers. The local virial stress, derived as the functional derivative of the free energy of a molecular system with respect to the deformation tensor, is used as a measure of the mechanical stress at the atomic level. Then, stress intensity factor at failure is evaluated. The results show that regardless of the size, the atomistic stress field varies according to the classical 1/r0.5 relation, and discrete stress intensity factors can be derived for all the geometries. Continuum values, in contrast, fail to describe the fracture when the length of the singular stress field is smaller than 4–5 times the fracture process zone. Thus, this work shows that the stress intensity factor from atomic stress may be useful to describe the fracture criterion at extremely small dimensions, provided that virial stress is accepted as a representation of mechanical stress at the atomic level.
“Everybody is an Artist”: Arts‐based Education and Formerly Incarcerated Young Black Men's Academic and Social–Emotional Development in an Alternative School
Authors: Lea Charles H. , Malorni Angela , Jones Tiffany M.
Published: August 2019

Although arts‐based programming is shown to positively influence the development of youth exposed to adversity, little is known about the influence these programs have on formerly incarcerated emerging adult Black men enrolled in an alternative school. With educational resilience as a guiding framework, this qualitative case study explored the ways in which an arts‐based program in the context of an alternative school designed for formerly incarcerated young people facilitates emerging adult Black men's academic and social–emotional development. Data collection consisted of observations and interviews with school personnel and formerly incarcerated Black male students. Analysis and interpretation included a range of inductive techniques (coding, constant comparisons, and memoing). Results indicate that offering arts‐based activities fostered an environment where students could build caring and supportive relationships with peers and school personnel. Instructional practices that integrated music and poetry provided meaningful opportunities for the young men to participate, which appeared to enhance their motivation and attitudes (self, others, learning, and school) and academic self‐efficacy, and lessen their psychological and emotional distress. Study findings provide insights into how an arts‐based program in an alternative school can improve healthy development and academic achievement among formerly incarcerated young Black men transitioning into adulthood.
Aufklärung des Mechanismus von SnO2‐Gassensoren unter Betriebsbedingungen mittels kombinierter operando‐UV‐Vis‐, Raman‐ und IR‐Spektroskopie
Authors: Elger Ann‐Kathrin , Hess Christian
Published: August 2019

SnO2 ist das am häufigsten verwendete Material für Metalloxid‐Gassensoren, aber ein detailliertes Verständnis der Funktionsweise steht trotz der Relevanz noch immer aus. Um mechanistische Einblicke in SnO2‐Gassensoren unter Arbeitsbedingungen zu erhalten, haben wir einen operando‐Zugang entwickelt, der UV‐Vis‐, Raman‐ und FT‐IR‐Spektroskopie kombiniert, und es erstmals erlaubt, die Sensorantwort mit der Sauerstoffleerstellen‐Konzentration im Metalloxid, der Art der Adsorbate und der Gasphasenzusammensetzung zu verknüpfen. Wir zeigen anhand der Ethanol‐Gassensorik, dass der Sensorwiderstand direkt mit der Anzahl an Sauerstoffleerstellen an der Oberfläche und der Art der Oberflächenspezies, insbesondere der Acetat‐ und Hydroxyspezies, korreliert ist. Unsere operando‐Ergebnisse erlauben eine Beurteilung der in der Literatur vorgeschlagenen Modelle hinsichtlich der Arbeitsweise von Gassensoren. Aufgrund ihres fundamentalen Charakters sind sie auch für andere Metalloxid‐Gassensoren von unmittelbarer Relevanz.
Indeno[1,2‐b]carbazole as Methoxy‐Free Donor Group: Constructing Efficient and Stable Hole‐Transporting Materials for Perovskite Solar Cells
Authors: Wang Jialin , Zhang Heng , Wu Bingxue , Wang Zhihui , Sun Zhe , Xue Song , Wu Yongzhen , Hagfeldt Anders , Liang Mao
Published: August 2019

With perovskite‐based solar cells (PSCs) now reaching efficiencies of greater than 20 %, the stability of PSC devices has become a critical challenge for commercialization. However, most efficient hole‐transporting materials (HTMs) thus far still rely on the state‐of‐the‐art methoxy triphenylamine (MOTPA) donor unit in which methoxy groups usually reduce the device stability. Herein, a carbazole‐fluorene hybrid has been employed as a methoxy‐free donor to construct organic HTMs. The indeno[1,2‐b]carbazole group not only inherits the characteristics of carbazole and fluorene, but also exhibits additional advantages arising from the bulky planar structure. Consequently, M129, endowed with indeno[1,2‐b]carbazole simultaneously exhibits a promising efficiency of over 20 % and superior long‐term stability. The hybrid strategy toward the methoxy‐free donor opens a new avenue for developing efficient and stable HTMs.
Lewis Säure‐katalysierte Transferhydromethallylierung für den Aufbau quartärer Kohlenstoffzentren
Authors: Walker Johannes C. L. , Oestreich Martin
Published: August 2019

Das Design und die Synthese im Grammmaßstab eines cyclohexa‐1,4‐dienbasierten Surrogats für Isobutengas wird beschrieben. Unter Verwendung der stark elektronenarmen Lewis‐Säure B(C6F5)3 wurde die Hydromethallylierung elektronenreicher Styrolderivate zum Aufbau sterisch überfrachteter quartärer Kohlenstoffzentren erreicht. Die Reaktion verläuft unter C(sp3)‐C(sp3)‐Bindungsknüpfung an einem tertiären Carbeniumion, das selbst durch eine Alkenprotonierung erzeugt wird. Die Möglichkeit zweier gleichzeitig ablaufender Mechanismen wird auf der Grundlage mechanistischer Experimente mit einem deuterierten Surrogat vorgeschlagen.
Rapid Chemical Reaction Monitoring by Digital Microfluidics‐NMR: Proof of Principle Towards an Automated Synthetic Discovery Platform
Authors: Wu Bing , von der Ecken Sebastian , Swyer Ian , Li Chunliang , Jenne Amy , Vincent Franck , Schmidig Daniel , Kuehn Till , Beck Armin , Busse Falko , Stronks Henry , Soong Ronald , Wheeler Aaron R. , Simpson André
Published: August 2019

Microcoil nuclear magnetic resonance (NMR) has been interfaced with digital microfluidics (DMF) and is applied to monitor organic reactions in organic solvents as a proof of concept. DMF permits droplets to be moved and mixed inside the NMR spectrometer to initiate reactions while using sub‐microliter volumes of reagent, opening up the potential to follow the reactions of scarce or expensive reagents. By setting up the spectrometer shims on a reagent droplet, data acquisition can be started immediately upon droplet mixing and is only limited by the rate at which NMR data can be collected, allowing the monitoring of fast reactions. Here we report a cyclohexene carbonate hydrolysis in dimethylformamide and a Knoevenagel condensation in methanol/water. This is to our knowledge the first time rapid organic reactions in organic solvents have been monitored by high field DMF‐NMR. The study represents a key first step towards larger DMF‐NMR arrays that could in future serve as discovery platforms, where computer controlled DMF automates mixing/titration of chemical libraries and NMR is used to study the structures formed and kinetics in real time.
Visualization and In Situ Ablation of Intracellular Bacterial Pathogens through Metabolic Labeling
Authors: Hu Fang , Qi Guobin , Kenry  , Mao Duo , Zhou Shiwei , Wu Min , Wu Wenbo , Liu Bin
Published: August 2019

Protected by the host cells, the hidden intracellular bacteria are typically difficult to kill by common antibiotics and cannot be visualized without complex cellular pretreatments. Herein, we successfully developed a bacteria‐metabolizable dual‐functional probe TPEPy‐d‐Ala, which is based on d‐alanine and a photosensitizer with aggregation‐induced emission for fluorescence turn‐on imaging of intracellular bacteria in living host cells and photodynamic ablation in situ. Once metabolically incorporated into bacterial peptidoglycan, the intramolecular motions of TPEPy‐d‐Ala are inhibited, leading to an enhanced fluorescent signal, which allows the clear visualization of the intracellular bacteria. Moreover, TPEPy‐d‐Ala can effectively ablate the labeled intracellular bacteria in situ owing to covalent ligation to peptidoglycan, yielding a low intracellular minimum inhibitory concentration (MIC) of 20±0.5 μg mL−1, much more efficient than that of a commonly used antibiotic, vancomycin.
Metastable Self‐Assembly of Theta‐Shaped Colloids and Twinning of Their Crystal Phases
Authors: Wang Linna , Lu Jiawei , Liu Bing
Published: August 2019

Anisotropic colloids self‐assemble into different crystal structures compared to spherical colloids. Exploring and understanding their self‐assembly behavior could lead to creation of new materials with hierarchical structures through a bottom‐up process. Herein, we report metastable self‐assembly of theta‐shaped SiO2 colloids interacting with a depletion force in a quasi‐two‐dimensional space and we demonstrate that both a metastable “prone” crystal phase and a stable “standing” crystal phase can be formed, depending on the self‐assembly path. Path selection stems from an interplay between particle–particle interactions and particle–wall interactions. In particular, a twinning of the metastable crystals was observed and two twinning mirror axes were found. A variety of complex twinned crystals were formed by each individual mirror axis or their combinations.
Tetracrystalline Tetrablock Quarterpolymers: Four Different Crystallites under the Same Roof
Authors: Ladelta Viko , Zapsas George , Abou‐hamad Edy , Gnanou Yves , Hadjichristidis Nikos
Published: August 2019

Multicrystalline block polymers having three or more crystalline segments are essential materials for the advancement of physics in the field of crystallinity. The challenging synthesis of multicrystalline polymers has resulted in only a limited number of tricrystalline terpolymers having been reported to date. We report, for the first time, the synthesis of polyethylene‐b‐poly(ethylene oxide)‐b‐poly(ϵ‐caprolactone)‐b‐poly(l‐lactide) (PE‐b‐PEO‐b‐PCL‐b‐PLLA), a tetracrystalline tetrablock quarterpolymer, by combining polyhomologation, ring‐opening polymerization, and an organic/metal “catalyst switch” strategy. 1H NMR spectroscopy and gel‐permeation chromatography confirmed the formation of the tetrablock quarterpolymer, while differential scanning calorimetry, X‐ray diffraction, and wide‐line separation solid‐state NMR spectroscopy revealed the existence of four different crystalline domains.
Elucidating the Mechanism of Working SnO2 Gas Sensors Using Combined Operando UV/Vis, Raman, and IR Spectroscopy
Authors: Elger Ann‐Kathrin , Hess Christian
Published: August 2019

SnO2 is the most widely used metal oxide gas‐sensing material but a detailed understanding of its functioning is still lacking despite its relevance for applications. To gain new mechanistic insight into SnO2 gas sensors under working conditions, we have developed an operando approach based on combined UV/Vis, Raman, and FTIR spectroscopy, allowing us for the first time to relate the sensor response to the concentration of oxygen vacancies in the metal oxide, the nature of the adsorbates, and the gas‐phase composition. We demonstrate with the example of ethanol gas sensing that the sensor resistance is directly correlated with the number of surface oxygen vacancies and the presence of surface species, in particular, acetate and hydroxy groups. Our operando results enable an assessment of mechanistic models proposed in the literature to explain gas sensor operation. Owing to their fundamental nature, our findings are of direct relevance also for other metal oxide gas sensors.
Comprehensive Profiling of the Rheumatoid Arthritis Antibody Repertoire
Authors: Lo Ken C. , Sullivan Eric , Bannen Ryan M. , Jin Huiyan , Rowe Mark , Li Hanying , Pinapati Richard S. , Cartwright Adam J. , Tan John C. , Patel Jigar , Keystone Edward C. , Siminovitch Katherine A.
Published: August 2019

Objective

Autoantibodies against citrullinated proteins are found in 64–89% of rheumatoid arthritis (RA) patients, with 88–99% specificity. This study was undertaken to create an unbiased, comprehensive profile of serum antibodies against the human proteome, including the citrullinome and the homocitrullinome, in RA patients, using a high‐density peptide array.

Methods

Our high‐density peptide array, consisting of >4.6 million peptides, contained the entire annotated human proteome. The 20,246 proteins were represented as overlapping 16‐mer peptides. In addition to native peptides, citrullinated and homocitrullinated peptides were included, as substitutions for arginine and lysine, and provided a comprehensive screen against all possible epitopes. Twenty‐six serum samples (from 8 controls and 18 RA patients) were profiled on the high‐density peptide array. Using RA‐specific epitopes, we constructed an 8‐epitope diagnostic biomarker on a Gyrolab xPlore instrument with a cohort of 92 serum samples (from 29 controls and 63 RA patients). The diagnostic biomarker was further validated with an independent cohort of 181 serum samples (from 54 controls and 127 RA patients).

Results

In the initial cohort the diagnostic performance of the 8‐epitope biomarker yielded 96.6% specificity and 92.1% sensitivity. The overall diagnostic performance in the validation cohort was 94.4% specificity and 85% sensitivity. In both cohorts, the performance of the 8‐epitope diagnostic biomarker compared favorably against the Abnova cyclic citrullinated peptide 2 (CCP2) assay. Using data from the peptide array, we identified novel RA‐specific epitopes and formed the basis of a new RA diagnostic assay.

Conclusion

Comprehensive antibody profiling using a high‐density peptide array not only identified novel RA‐specific epitopes but also allowed us to construct a novel diagnostic biomarker that is as specific as and more sensitive than the Abnova CCP2 assay.
Cultural Patterns of Information Source Use: A Global Study of 47 Countries
Authors: Khosrowjerdi Mahmood , Sundqvist Anneli , Byström Katriina
Published: August 2019

The aim of this study was to investigate the relationships between national culture and information source use (ISU) on a global level. A secondary analysis was carried out on three different data sets. They were (a) country‐level data on ISU from World Values Survey (2005–2009); (b) country‐specific mean scores of Hofstede's national culture dimensions (HNCD) of individualism (IDV), power distance (PDI), time orientation, uncertainty avoidance (UAI), masculinity (MAS), and indulgence (IVR); and (c) measures of wealth. The analysis showed the importance of three national culture dimensions of PDI (the way people of a nation interact with authorities), IDV (the degree of centrality of person or groups in a country), and IVR (the agreeableness of joy and happiness in a country) for explaining the cross‐cultural differences of ISU. The findings were explained through HNCD, and four cultural patterns of ISU were identified. However, further research is required to better understand the complex relationships of cultural factors, ISU, and other societal variables.
Single‐channel predefined‐time synchronisation of chaotic systems
Authors: Muñoz‐Vázquez Aldo Jonathan , Sánchez‐Torres Juan Diego , Anguiano‐Gijón Carlos Alberto
Published: August 2019

Chaos has attracted the interest of the research community due to its applications in secure communication, and in the study of complex systems in physics, engineering and other applied sciences. In the particular case of secure communication, fast synchronisation is a requirement to avoid any loss of information at the initial stage, when the signalisation data is transmitted. With the aim of providing fast and precise synchronisation, a novel algorithm is proposed in this paper, such that, by considering just one channel of communication, a dynamic observer synchronises with a chaotic system in predefined‐time. The proposal is based on the equivalent control concept of sliding mode theory, and the stability of the synchronisation is demonstrated in the Lyapunov framework. A simulation study is carried out to highlight the reliability of the proposed scheme.
Special Properties in Selection Performance of Qualitative Variables in Discriminant Analysis
Authors: Haerting J.
Published: August 2019

The paper deals with the optimal Bayes discriminant rule for qualitative variables. The performance of variable selection is investigated under strong assumptions like the restriction to dichotomous variables, which are assumed to be independent or dependent with fixed dependence structure, and all parameters known. Differences in comparison with normal variables in linear discriminant analysis can be shown. This is a further reason for applying special methods of discriminant analysis in the case of qualitative variables.
Improved Identification of Parameters in the Wolgograd Growth Model for Sugar Beets
Authors: Tittel B. , Toutenburg H.
Published: August 2019

Starting point of the investigations is the time‐invariant Wolgograd model applied to a sample of sugar beets. To overcome the weak multicollinearity of the model in its logarithmic form, a ridge‐type estimator is applied which uses prior information on the unknown regression coefficients. This is done by introducing the biased minimax‐linear estimator. To judge the goodness of the estimates there are calculated the minimax risks of the MILE and the OLSE as well as the estimated maximal crop yields.
On Use of Transformed Auxiliary Information in Probability Proportional to Size Method of Sample Selection
Authors: Kumar P. , Agarwal S. K. , Mahajan V. K.
Published: August 2019

A probability proportional to size (PPS) method of sample selection, based on the transformed auxiliary information as the measure of size, has been suggested. It has been observed that the PPS estimator under the suggested method is always better than the simple random sampling with replacement (SRSWR) and the usual PPSWR estimator. The efficiency of the proposed estimator with respect to the estimators under reference has also been empirically compared.
Tables for Testing the Equality of Two Proportions when Prior Information on their Common Value May be Available
Authors: Salama I. , Quade D. , Koch G.
Published: August 2019

In testing the equality of two proportions, one may define a rejection point T∗ such that if the test statistic T (in this paper, the ordinary Pearsonian chi‐squared) exceeds T∗ then the hypothesis may safely be rejected, whatever the common value p of the two proportions may be; and similarly define an acceptance point A∗ such that if T ≦ T∗ then one may safely accept. These points may be refined if prior information is available, for example that p must lie in the central interval (c, 1 – c) or one of the extremal intervals (v, w) and (1 – w, 1 – v). Smallsample tables are provided both for the unrestricted case and for situations where one has such prior information.
“Partial Isometric” Solutions: A Special Ambiguity of the Optimal Configuration in MDS with Minkowski Metrics
Authors: Wolfrum Christine
Published: August 2019

This article deals with a special kind of ambiguity of the optimal configuration calculated with the MDSCAL procedure. These configurations – the so‐called partial isometric solutions – are not restricted to the use of the MDSCAL procedure; they may always occur when using Minkowski metrics.

For the City Block metric and the Supremum metric examples are demonstrated.
Sampling Methods for Estimating Breeding Population and Hunting Mortality of Game Birds
Authors: Sen A. R.
Published: August 2019

In this paper we will summarize some of the important sampling and non‐sampling errors with special reference to the mail surveys on migratory game birds and aerial surveys on breeding birds in North America. Where possible, methods for controlling the errors will be indicated.
Simple Epidemic Models with Positive Latent Period
Authors: Suneja K.
Published: August 2019

This paper deals with two types of simple epidemic models, namely, deterministic and stochastic wherein the latent period is assumed to be positive. In the deterministic epidemic model, the distributions of susceptibles, inactive infectives, active infectives and that of epidemic curve which gives the rate at which new infections take place have been obtained. The expression for the expected time of the entire epidemic has been derived. Also the partial differential equation for the moment generating function of the proportion of susceptibles in the population is established. In the end, we have studied a stochastic approach of the system.
Tests of the Overall Hypothesis for Arbitrary Dependence Structures
Authors: Hommel G.
Published: August 2019

Three different methods for testing an overall hypothesis which is the intersection of n elementary hypotheses are proposed and discussed. Admitted are arbitrary dependences among the tests; for each method sharp upper bounds for the error probability are obtained.
Stein's Two‐Stage Test in Linear Models
Authors: Saborowski J.
Published: August 2019

After a brief presentation of Stein's two‐sample test there is shown an improved procedure for general linear hypotheses analogous to the improvement of the two‐sample‐t‐test described by Stein. The example of an analysis of variance in an one‐way layout demonstrates the execution of the procedure as well as the problems that occur with the determination of the test parameters n0 and z. For these problems there is finally suggested a practicable way of solution.
Experimental Design for Bayesian Estimations in the Linear Regression Model Taking Costs into Account
Authors: Tuchscherer A.
Published: August 2019

It is assumed that a known, correct, linear regression model (model I) is given. Let the problem be based on a Bayesian estimation of the regression parameter so that any available a priori information regarding this parameter can be used. This Bayesian estimation is, squared loss, an optimal strategy for the overall problem, which is divided into an estimation and a design problem. For practical reasons, the effort involved in performing the experiment will be taken into account as costs. In other words, the experimental design must result in the greatest possible accuracy for a given total cost (restriction of the sample size n). The linear cost function k(x) = 1 + c (x ‐ a)/(b ‐ a) is used to construct costoptimal experimental designs for simple linear regression by means of V = H = [a, b] in a way similar to that used for classical optimality criteria. The complicated structures of these designs and the difficulty in determining them by a direct approach have made it appear advisable to describe an iterative procedure for the construction of cost‐optimal designs.
Efficiency of the Sample Variance for the Lognormal Distribution
Authors: Likeš J.
Published: August 2019

Two unbiased estimators T and ϑ∗ of the variance ϑ = var (Y) of a lognormal distribution are considered. Here T is the sample variance and ϑ∗ is the minimum variance unbiased estimator of ϑ. The values of the ratio E = 100 var (ϑ∗)/var (T) are tabulated for some values of the sample size n and of the coefficient of variation δ.
The Distribution of the Product of Non‐Central Beta Variates
Authors: Gupta D. , Onukogu I. B.
Published: August 2019

This paper is concerned with the probability distribution of the product of independent noncentral beta variates. Using series expansion of incomplete beta function, it is shown that this distribution is poisson weighted sum of mixtures of central beta densities. Thus the result given here is more general than those reported by Steece (1976), Nandi (1980) and Onukogu and Gupta (1981).
On Distributions of Wheat and Corn Yield
Authors: József S.
Published: August 2019

For a more reliable planning of yields it is preferable to use various approaches using different methods and to make a combined use of the results. One of these approaches may be based upon the analysis of distributions of the yields.

A study of the time series 1962‐1980 of the wheat and corn yields of all state farms showed that the normal distribution can be fitted to yearly data of yields well enough by the Sherman test.

The changes over time of the distribution can be described by functions fitted for the parameters of the distribution with a group of selected economic and meteorological variables. This procedure may be used for estimation of the distribution of yields and we make such forecasts for the years joining to the reference period (1962‐1978).

Tables and figures give some idea about the results.
Significance Tests in Mutagen Screening: Another Method Considering Historical Control Frequencies
Authors: Traut H.
Published: August 2019

Recently a method has been devised for testing the significance of the difference between a mutation frequency observed after chemical treatment or irradiation and the historical (“stable”) control frequency. In the present communication another test is proposed serving the same purpose. Both methods are applied to several examples (experimental frequency versus historical control frequency). The results (P values) obtained agree well.
Improved Estimation of Coefficients in Regression Models with Incomplete Prior Information
Authors: Srivastava V. K. , Srivastava A. K.
Published: August 2019

The method of mixed regression is considered for the estimation of coefficients in a linear regression model when incomplete prior information is available, and two families of improved estimators stemming from Stein‐rule are proposed. Their properties are studied when disturbances are normal but small.
A qualitative analysis of young people's experiences of receiving a novel, client‐led, psychological therapy in school
Authors: Churchman Anamaria , Mansell Warren , Al‐Nufoury Yasmin , Tai Sara
Published: August 2019

Mental health problems often arise in adolescence. Schools have been recognised as a potential hub for support; however, delivering targeted interventions in schools can be difficult due to impracticalities. Subsequently, students have little or no say in the support process. Given the importance of control in well‐being, the current study explored how adolescents experienced Method of Levels, a therapy that allowed them to choose if and when to attend therapy. Interviews with 14 adolescents were conducted and then analysed using thematic analysis. Three main themes were identified; therapy style, therapy experience and exploring problems. An additional overarching theme was generated, regarding choice and control. Findings indicate that adolescents value having choice and control. This made the therapy style accessible, enhanced the therapeutic experience and ultimately facilitated the process of exploring problems.
A Natural Diels‐Alder Biocatalyst Enables Efficient [4+2] Cycloaddition Under Harsh Reaction Conditions
Authors: Marsh Carl O. , Lees Nicholas R. , Han Li‐Chen , Byrne Matthew J. , Mbatha Sbusisiwe Z. , Maschio Laurence , Pagden‐Ratcliffe Sebastian , Duke Phillip W. , Stach James E. M. , Curnow Paul , Willis Christine L. , Race Paul R.
Published: August 2019

Carbon‐carbon bond formation is a fundamental transformation in both synthetic chemistry and biosynthesis. Enzymes catalyze such reactions with exquisite selectivity which often cannot be achieved using non‐biological methods but may suffer from an intolerance of high temperature and the presence of organic solvents limiting their applications. Here we report the thermodynamic and kinetic stability of the β‐barrel natural Diels‐Alderase AbyU, which catalyzes formation of the spirotetronate core of the antimicrobial natural product abyssomicin C, with creation of 3 new asymmetric centers. This enzyme is shown to catalyze [4+2] cycloadditions at elevated temperature (up to 65 °C), and in the presence of organic solvents (MeOH, CH3CN and DMSO) and the chemical denaturant guanidinium hydrochloride, revealing that AbyU has potential widespread value as a biocatalyst.
An Intrinsic Photothermal Liquid for Light Detection and Energy Storage
Authors: Wang Zhen , Lian Xiaodong , Li Ruiting , Tao Xinglei , Wang Yapei
Published: August 2019

Photothermal materials (PTMs) have been intensively investigated in the fields of photothermal conversion. Superior to solid PTMs, liquid PTMs are leading the trends in satisfying the demands of high flexibility and easy recycling. Successful examples of liquid PTMs are mostly formulated by dispersing solid PTMs in solvents, but suffer from the problems of phase segregation and solvent pollution. In this work, a low‐cost formulation is proposed, which involves an oxidative product of ethyl oleate by iodine. It is an intrinsic liquid PTM, preserving the fluidic nature as well as possessing considerable ability for photothermal conversion. In addition to understanding the mechanism of light absorption in the visible and even near infrared windows, two examples are presented to demonstrate the great potential of liquid PTMs in broad areas such as light sensing and energy storage.
Controlled Growth of Ag Nanocrystals in a H‐Bonded Open Framework
Authors: Khodja Walid , Collière Vincent , Kahn Myrtil L. , Roques Nans , Sutter Jean‐Pascal
Published: August 2019

A procedure that enabled rational access to the first example of hybrid material made of NPs grown within a H‐bonded framework is reported. To avoid competitive reactions with the framework units, the metal precursor was chemically trapped in the porous structure and subsequently photo‐reduced to afford the hybrid material Ag@SPA‐2, which consists of Ag NPs of nanometric sizes (<15 nm) homogeneously distributed in the crystals of the host material. In a subsequent step, taking advantage of the porous matrix the silver NPs have been transformed in situ to Ag2S NP by simple infiltration of H2S. The supramolecular network is shown to play an important role in stabilizing the inorganic nanomaterials and thus in controlling their growth.
Kinetic and Binding Studies Reveal Cooperativity and Off‐Cycle Competition for H‐Bonding Catalysis with Silsesquioxane Silanols
Authors: Jagannathan Jake R. , Diemoz Kayla M. , Targos Karina , Fettinger James C. , Franz Annaliese K.
Published: August 2019

The catalytic activity, kinetics, and quantification of H‐bonding ability of incompletely condensed polyhedral oligomeric silsesquioxane (POSS) silanols are reported. POSS‐triols, a homogeneous model for vicinal silica surface sites, exhibit enhanced H‐bonding compared with other silanols and alcohols as quantified using a 31P NMR probe. Evaluation of a Friedel–Crafts addition reaction shows that phenyl‐POSS‐triol is active as an H‐bond donor catalyst whereas other POSS silanols studied are not. An in‐depth kinetic study (using RPKA and VTNA) highlights the concentration‐dependent H‐bonding behavior of POSS‐triols, which is attributed to intermolecular association forming an off‐cycle dimeric species. Binding constants provide additional support for reduced H‐bond ability at higher concentrations, which is attributed to competitive association. POSS‐triol self‐association disrupts H‐bond donor abilities relevant for catalysis by reducing the concentration of active monomeric catalyst.
Stoichiometric Aldehyde Deformylation Mediated by Nucleophilic Peroxo‐diiron(III) Complex as a Functional Model of Aldehyde Deformylating Oxygenase
Authors: Kripli Balázs , Csendes Flóra Viktória , Török Patrik , Speier Gábor , Kaizer József
Published: August 2019

The reactivity of the previously reported peroxo adduct [FeIII2(μ‐O2)(MeBzim‐Py)4(CH3CN)2]4+ (1) (MeBzim‐Py=2‐(2′‐pyridyl)‐N‐methylbenzimidazole) towards aldehyde substrates including phenylacetaldehyde (PAA), hydrocinnamaldehyde (HCA), propionaldehyde (PA), 2‐phenylpropionaldehyde (PPA), cyclohexanecarboxaldehyde (CCA), and para‐substituted benzaldehydes (benzoyl chlorides) has been investigated. Complex 1 proved to be a nucleophilic oxidant in aldehyde deformylation reaction. These models, including detailed kinetic and mechanistic studies, may serve as the first biomimics of aldehyde deformylating oxygenase (ADO) enzymes.
A random‐effects model for clustered circular data
Authors: Rivest Louis‐Paul , Kato Shogo
Published: August 2019

Abstract

This article considers a circular regression model for clustered data, where both the cluster effects and the regression errors have von Mises distributions. It involvesβ, a vector of parameters for the fixed effects, and two concentration parameters for the error distribution. A measure of intra‐cluster circular correlation and a predictor for an unobserved cluster random effect are studied. Preliminary estimators for the vectorβand the two concentration parameters are proposed, and their performance is compared with that of the maximum likelihood estimators in a simulation study. A numerical example investigating the factors impacting the orientation taken by a sand hopper when released is presented.The Canadian Journal of Statistics47: 712–728; 2019 © 2019 Statistical Society of Canada
On the Lewis Basicity of Phosphoramides: A Critical Examination of Their Donor Number through Comparison of Enthalpies of Adduct Formation with SbCl5and BF3
Authors: Gal Jean‐François , Maria Pierre‐Charles , Yáñez Manuel , Mó Otilia
Published: August 2019

The Lewis basicity of a series of phosphoryl compounds was examined using DFT and ab initio methods, including solvation effects. The enthalpies of adduct formation with two archetypal Lewis acids, antimony pentachloride and boron trifluoride, used to define the donor number DN and the BF3affinity (BF3A) respectively, were examined. The BF3adducts allow the use of the high‐accuracy G4 approach, whereas for SbCl5adducts, three different DFT formalisms, including empirical dispersion corrections, were used because the G4 formalism is not available for third‐row elements. For a comparison with experimental data, solvation effects were taken into account by using the polarizable continuum model. The experimental BF3affinities were well reproduced by G4 calculations when including PCM solvation. Conversely, comparisons of our calculated values and experimental results reported in the literature show that SbCl5enthalpies for phosphoramides are in error. In particular the DN for HMPA should be revised.
Are the European Medicines Agency, US Food and Drug Administration, and Other International Regulators Talking to Each Other?
Authors: Teixeira Tania , Kweder Sandra L. , Saint‐Raymond Agnes
Published: August 2019

There is talk of regulatory collaboration worldwide to protect public health and allow patients timely access to medicines. Here, we present the reality of the collaboration between the European Medicines Agency (EMA) and the US Food and Drug Administration (FDA). This takes the form of near daily interactions, which may be less known outside of regulatory agencies. We present a review of what we call clusters, which involve the EMA, the FDA, and many other agencies under the umbrella of confidentiality arrangements. Through a survey of participants, we identified about 30 clusters of variable composition; these allow for the exchange of information and discussion among experts of applying regulatory science to common challenges in global drug development at every phase of its lifecycle and facilitate global medicines development.
Electropolymerized o‐Phenylenediamine on Graphite Promoting the Electrochemical Detection of Nafcillin
Authors: Bottari Fabio , Moro Giulia , Sleegers Nick , Florea Anca , Cowen Todd , Piletsky Sergey , van Nuijs Alexander L. N. , De Wael Karolien
Published: August 2019

By combining molecular modelling and electrochemistry we envision the creation of modified electrodes tailored for a more sensitive and selective detection of a single analyte. In this study we report on a graphite screen printed electrode modified with electropolymerized o‐phenylenediamine, selected by rational design, which promotes the detection of nafcillin (NAF), an antibiotic. Parameters such as monomer concentration, pH and number of electropolymerization cycles were optimized to obtain the highest current signal for the target upon amperometric detection. NAF identification was based on the redox process at +1.1 V (vs pseudo Ag), ascribed to the oxidation of the C‐7 side chain. With the optimized modification protocol, a two‐fold increase in nafcillin signal could be obtained: the calibration plot in 0.1 M Britton‐Robinson buffer pH 4 showed a limit of detection of 80 nM with improved sensitivity and reproducibility (RSD<5 %) compared to the detection at non‐modified electrodes.
Polypyrrole as a Novel Chloride‐Storage Electrode for Seawater Desalination
Authors: Kong Hui , Yang Meng , Miao Yingchun , Zhao Xiangyu
Published: August 2019

The desalination battery is regarded as a promising high‐efficiency technology for seawater desalination on account of the reversible salt‐ion storage in the bulk of the battery electrodes. Herein, polypyrrole is used as a new electrode to store chloride ions in seawater desalination. The as‐prepared polypyrrole composite electrode shows good electrochemical reversibility in chloride‐ion storage and removal in the aqueous NaCl electrolyte. When this chloride electrode is incorporated with a sodium electrode of sodium manganese oxide, a desalination battery that can capture chloride and sodium ions from the electrolyte through the electrochemical redox reactions is obtained. A stable and reversible capacity of 40 mAh g−1 of the desalination battery is achieved after 200 cycles.
An Early–Life Stage Alternative Testing Strategy for Assessing the Impacts of Environmental Chemicals in Birds
Authors: Farhat Amani , Crump Doug , Bidinosti Lisa , Boulanger Emily , Basu Nil , Hecker Markus , Head Jessica A.
Published: August 2019

Early–life stage (ELS) toxicity tests are recognized as an advancement over current testing methodologies in terms of cost, animal use, and biological relevance. However, standardized ELS tests are not presently available for some vertebrate taxa, including birds. The present study describes a Japanese quail (Coturnix japonica) ELS test that is a promising candidate for standardization and applies it to test 8 environmental chemicals (ethinylestradiol, benzo[a]pyrene, chlorpyrifos, fluoxetine, lead(II)nitrate, trenbolone, seleno-L-methionine, hexabromocyclododecane). Individual chemicals were injected into the air cell of unincubated Japanese quail eggs at 3 concentrations, all predicted to cause ≤20% mortality. Survival to embryonic day 16 was consistently high (>90%) among the vehicle-injected controls. All chemicals, except ethinylestradiol, were detected in liver tissue, most at concentrations suggestive of embryonic clearance. Adverse effects were observed for 5 of the 8 chemicals; chlorpyrifos (41.1 µg/g) significantly increased developmental abnormalities and decreased embryo and gallbladder mass. Ethinylestradiol (54.2 µg/g) and hexabromocyclododecane (0.02 µg/g) decreased embryo mass and tarsus length, respectively. Benzo[a]pyrene (0.83 µg/g) and fluoxetine hydrochloride (32.7 µg/g) exceeded the 20% mortality cutoff. No effects were observed following lead(II)nitrate, seleno-L-methionine, or trenbolone exposure up to 10.7, 0.07, and 4.4 µg/g, respectively. Overall, our ELS approach was time- and cost-effective, caused minimal mortality in controls, effectively delivered diverse chemicals to the embryo, and permitted identification of apical outcomes, all of which provide support toward standardization. Environ Toxicol Chem 2019;39:141–154. © 2019 SETAC
A Note on Using Weighted Sum Scores in the P‐DIF Statistic
Authors: Guo Hongwen , Dorans Neil J.
Published: August 2019

The Mantel–Haenszel delta difference (MH D‐DIF) and the standardized proportion difference (STD P‐DIF) are two observed‐score methods that have been used to assess differential item functioning (DIF) at Educational Testing Service since the early 1990s. Latent‐variable approaches to assessing measurement invariance at the item level have been proposed and studied since then as well. Previous research showed that using the weighted sum score as the matching variable may close the gap between the MH D‐DIF statistic based on observed scores and its counterpart based on latent ability. In this study, we show that weighting reduces the difference between the STD P‐DIF statistic and its counterpart based on latent ability. In addition, we discuss the factors that influence the gap and examine approaches that may facilitate the use of weighted STD P‐DIF.