bluuebunny/crossref_metadata_2025_split huggingface dataset:
Stabilization of Pancake Bonding in (TCNQ)2.− Dimers in the Radical‐Anionic Salt (N−CH3−2‐NH2−5Cl−Py)(TCNQ)(CH3CN) Solvate and Antiferromagnetism Induction
Authors: Starodub Tetiana N. , Čižmár Erik , Kliuikov Andrii , Starodub Vladimir A. , Feher Alexander , Kozlowska Mariana 
Published: July 2019

AbstractWe report a new antiferromagnetic radical‐anion salt (RAS) formed from 7,7,8,8‐tetracyanquinonedimethane (TCNQ) anion and 2‐amino‐5‐chloro‐pyridine cation with the composition of (N−CH3−2‐NH2−5Cl−Py)(TCNQ)(CH3CN). The crystallographic data indicates the formation of (TCNQ)2.− radical‐anion π‐dimers in the synthesized RAS. Unrestricted density functional theory calculations show that the formed π‐dimers characterize with strong π‐stacking “pancake” interactions, resulting in high electronic coupling, enabling efficient charge transfer properties, but π‐dimers cannot be stable in the isolated conditions as a result of strong Coulomb repulsions. In a crystal, where (TCNQ)2.− π‐dimers bound in the endless chainlets via supramolecular bonds with (N−CH3−2‐NH2−5‐Cl−Py)+ cations, the repulsion forces are screened, allowing for specific parallel π‐stacking interactions and stable radical‐anion dimers formation. Measurements of magnetic susceptibility and magnetization confirm antiferromagnetic properties of RAS, what is in line with the higher stability of ground singlet state of the radical‐anion pair, calculated by means of the DFT. Therefore, the reported radical‐anion (N−CH3−2‐NH2−5Cl−Py)(TCNQ)(CH3CN) solvate has promising applications in novel magnetics with supramolecular structures.
Versatile Method for the Simultaneous Synthesis of Two Ionic Liquids, Otherwise Difficult to Obtain, with High Atom Economy
Authors: Szpecht Andrea , Zajac Adrian , Zielinski Dawid , Maciejewski Hieronim , Smiglak Marcin 
Published: July 2019

AbstractA new synthetic approach and full spectral (NMR, IR, MS) and ion chromatographic characterization (IC) of nitrogen‐based ionic liquids bearing allyl‐ or ethyl‐ substituent and triflate, tosylate, methyl sulfate or methanesulfonate anion has been presented. On a sample of 16 new ionic liquids, the versatility of the anion exchange method has been proven. In the metathesis reactions that have been carried out, the halide anion was exchanged in ionic liquid with an alkyl sulfonate based anion using alkylating agents. The results obtained using ion chromatographic analysis on the newly synthesized compounds have been discussed. Also, the utilization of a gaseous methyl halide by‐product, obtained in the metathesis reaction and otherwise difficult to synthesize, has been presented. This approach ensured high atom economy of the overall process, which makes the proposed methodology sustainable and eco‐friendly.
Deformation characteristics of glass‐filled epoxy composite under compression: Role of filler shape and volume fraction
Authors: Singh Sarthak S. , Chakraborty Pritam , Kitey Rajesh 
Published: July 2019

AbstractThe influence of filler shape on the compression behavior of low‐volume fraction glass‐filled epoxy composite is studied. Test materials are prepared by embedding two filler variants, spherical and slender, up to 10% volume fraction into the matrix. Although the slender fillers improve the yield and strain hardening characteristics of epoxy, the effect of spherical ones is observed only on the latter. The trends remain the same but magnifies when the filler content is increased. Optical analyses of deforming specimens reveal extensive presence of shear bands. The crushed sample micrographs show broken fillers and severe matrix cracking, indicating significant resistance to deformation provided by the slender fillers, whereas the debonded spherical particles appear to have lesser impact on the deformation characteristics. Finite strain elasto‐plastic finite element analyses on representative volume elements complement experimental observations. Simulations clearly indicate that the deformation in slender filler composites are filler dominated. On the contrary, due to large inter particle spacing, the matrix governs the deformation response in spherical particle composites. Interestingly, in any case, the inclusion shape has no effect on the average matrix stress.
Enrichment and analysis of quaternary alkaloids from Zanthoxylum simulans using weak cation exchange solid‐phase extraction coupled with LC–MS
Authors: Fan Minxia , Tian Yongqiang , Chen Guilin , Sarker Satyajit D. , Nahar Lutfun , Wu Jianlin , Li Na , Guo Mingquan 
Published: July 2019

AbstractIntroductionQuaternary alkaloids (QAs) are the major alkaloids in several traditional Chinese medicines, especially in Zanthoxylum simulans. However, few studies on enrichment of QAs from Z. simulans were conducted due to their high polarity and low content.ObjectiveTo develop a weak cation exchange (WCX) solid‐phase extraction (SPE) coupled with liquid chromatography mass spectrometry (LC–MS) method to enrich and identify QAs from Z. simulans. Meanwhile, the qualitative and quantitative analyses of QAs were carried out based on the optimum conditions of the method.MethodsFresh stem bark of Z. simulans was extracted with 70% aqueous methanol and enriched by WCX‐SPE. A high‐performance liquid chromatography coupled with tandem mass spectrometry (HPLC–MS/MS) with an electrospray ionisation (ESI) source was used for the qualitative and quantitative analyses of QAs.ResultsSignificant improvements were observed in resolution and abundance of the peaks with WCX‐SPE. The linearity, limit of detection (LOD) and limit of quantification (LOQ) were determined for this analytical method. The linear relationship (A = 338.85C – 187.72, R2 = 0.99) was explored in the range of 0.5 to 312.5 μg/mL for chelerythrine. The LOD and LOQ for chelerythrine standard solutions were 0.0539 μg/mL and 0.1798 μg/mL, respectively. In addition, 22 peaks were detected successfully with WCX‐SPE and nine of them are undetectable without the processing of WCX‐SPE.ConclusionA highly selective and efficient method for simultaneous enrichment and identification of QAs from crude extract of Z. simulans was developed for the first time by combining WCX‐SPE with LC–MS.
Quantification of the Dynamic Phosphorylation Process of ERK Using Stable Isotope Dilution Selective Reaction Monitoring Mass Spectrometry
Authors: Lee Nayoung , Lee Joon Won , Kang Gum‐Yong , Park Sang‐Hyun , Kim Kwang Pyo 
Published: July 2019

AbstractMitogen‐activated protein (MAP) kinase signaling is critical for various cellular responses, including cell proliferation, differentiation, and cell death. The MAP kinase cascade is conserved in the eukaryotic kingdom as a three‐tiered kinase module—MAP kinase kinase kinase, MAP kinase kinase, and MAP kinase—that transduces signals via sequential phosphorylation upon stimulation. Dual phosphorylation of MAP kinase on the conserved threonine‐glutamic acid‐tyrosine (TEY) motif is essential for its catalytic activity and signal activation; however, the molecular mechanism by which the two residues are phosphorylated remains elusive. In the present study, the pattern of dual phosphorylation of extracellular signal‐regulated kinase (ERK) is profiled on the TEY motif using stable isotope dilution (SID)‐selective reaction monitoring (SRM) mass spectrometry (MS) to elucidate the order and magnitude of endogenous ERK phosphorylation in cellular model systems. The SID‐SRM‐MS analysis of phosphopeptides demonstrates that tyrosine phosphorylation in the TEY motif is dynamic, while threonine phosphorylation is static. Analyses of the mono‐phosphorylatable mutants ERKT202Aand ERKY204Findicate that phosphorylation of tyrosine is not affected by the phosphorylation state of threonine, while threonine phosphorylation depends on tyrosine phosphorylation. The data suggest that dual phosphorylation of ERK is a highly ordered and restricted mechanism determined by tyrosine phosphorylation.
Eco‐efficiency as a strategy for optimizing the sustainability of pest management
Authors: Magarey Roger D , Klammer Sarah SH , Chappell Thomas M , Trexler Christina M , Pallipparambil Godshen R , Hain Ernie F 
Published: July 2019

AbstractAgricultural industrialization and the subsequent reliance on pesticides has resulted in numerous unintended consequences, such as impacts upon the environment and by extension human health. Eco‐efficiency is a strategy for sustainably increasing production, while simultaneously decreasing these externalities on ecological systems. Eco‐efficiency is defined as the ratio of production to environmental impacts. It has been widely adopted to improve chemical production, but we investigate the challenges of applying eco‐efficiency to pesticide use. Eco‐efficiency strategies include technological innovation, investment in research and development, improvement of business processes, and accounting for market forces. These components are often part of integrated pest management (IPM) systems that include alternatives to pesticides, but its implementation is often thwarted by commercial realities and technical challenges. We propose the creation and adoption of an eco‐efficiency index for pesticide use so that the broad benefits of eco‐efficient strategies such as IPM can be more readily quantified. We propose an index based upon the ratio of crop yield to a risk quotient (RQ) calculated from pesticide toxicity. Eco‐efficiency is an operational basis for optimizing pest management for sustainability. It naturally favors adoption of IPM and should be considered by regulators, researchers, and practitioners involved in pest management. © 2019 Society of Chemical Industry
Modeling and detecting change in temporal networks via the degree corrected stochastic block model
Authors: Wilson James D. , Stevens Nathaniel T. , Woodall William H. 
Published: July 2019

AbstractIn many applications, it is of interest to identify anomalous behavior within a dynamic interacting system. Such anomalous interactions are reflected by structural changes in the network representation of the system. We propose and investigate the use of the degree corrected stochastic block model (DCSBM) to model and monitor dynamic networks that undergo a significant structural change. We apply statistical process monitoring techniques to the estimated parameters of the DCSBM to identify significant structural changes in the network. We apply our surveillance strategy to a dynamic US Senate covoting network. We detect significant changes in the political network that reflect both times of cohesion and times of polarization among Republican and Democratic party members. Our analysis demonstrates that the DCSBM monitoring procedure effectively detects local and global structural changes in complex networks, providing useful insights into the modeled system. The DCSBM approach is an example of a general framework that combines parametric random graph models and statistical process monitoring techniques for network surveillance.
Substitutional doping of symmetrical small fullerene dimers
Authors: Kaur Sandeep , Sharma Amrish , Sharma Hitesh , Dhiman Shobhna , Mudahar Isha 
Published: July 2019

AbstractMagnetic carbon nano‐structures have potential applications in the field of spintronics as they exhibit valuable magnetic properties. Symmetrically sized small fullerene dimers are substitutional doped with nitrogen (electron rich) and boron (electron deficient) atoms to visualize the effect on their magnetic properties. Interaction energies suggests that the resultant dimer structures are energetically favorable and hence can be formed experimentally. There is significant change in the total magnetic moment of dimers of the order of 0.5 μB after the substitution of C atoms with N and B, which can also be seen in the change of density of states. The HOMO‐LUMO gaps of spin up and spin down electronic states have finite energy difference which confirm their magnetic behaviour, whereas for non‐magnetic doped dimers, the HOMO‐LUMO gaps for spin up and down states are degenerate. The optical properties show that the dimers behave as optical semiconductors and are useful in optoelectronic devices. The induced magnetism in these dimers makes them fascinating nanocarbon magnetic materials.
Persistence, dissipation kinetics, and waiting period of ethion on cucumber by gas chromatography‐electron capture detector
Authors: Wani Ashraf A. , Jan Ishrat , Mukhtar Malik , Dar Alamgir A. , Mubashir Sofi , Sofi Khurshid A. , Sofi Javid A. , Dar Irshad H. 
Published: July 2019

AbstractThis study investigated the persistence, half life, dissipation kinetics, and waiting period of ethion on cucumber by gas chromatography‐electron capture detector. The residue analysis of ethion on cucumber was carried out by spraying ethion 50EC 500 g a.i. ha−1 at fruit developing stage followed by another application at 10‐day interval and residue were estimated by validated a method on gas chromatography. The sample extraction and clean up was done by modified quick, easy, cheap, effective, rugged, and safe method. The average initial deposits of ethion on cucumber fruit were found to be 0.92 mg/kg, by following two applications at 10‐day interval of ethion 50EC at 500 g a.i. ha−1. Residues of ethion reached below limit of detection 0.05 mg/kg after 15 days at recommended dosage. Therefore a waiting period of 15 day is suggested to reduce the risk before consumption of cucumber fruit samples after following Good Agricultural Practices. These results would be helpful for safe use of ethion on cucumber and to prevent any health problem to consumers. Since the developed method is simple, sensitive, selective and repeatable, it can be extended for ethion based standardisation of herbal formulations containing cucumber and its use in pesticide industries.
Multiple Solutions with Sign Information for a Class of Parametric Superlinear (p, 2)-Equations
Authors: Gasiński Leszek , Papageorgiou Nikolaos S. 
Published: July 2019

AbstractWe consider a parametric nonlinear, nonhomogeneous Dirichlet problem driven by the sum of a p-Laplacian (with $$p>2$$

p
>
2

) and a Laplacian (a two phase equation). The reaction consists of a parametric $$(p-1)$$

(
p
-
1
)

-superlinear term and a $$(p-1)$$

(
p
-
1
)

-sublinear perturbation. We show that for all $$\lambda >0$$

λ
>
0

big, the problem has at least three nontrivial smooth solutions, all with sign information. Also we determine their asymptotic behaviour as the parameter $$\lambda \rightarrow \infty $$

λ
→
∞

. When we strengthen the regularity of the perturbation term, we produce a second nodal solution, for a total of four solutions, all with sign information.
Language impairment in progressive supranuclear palsy and corticobasal syndrome
Authors: Peterson Katie A. , Patterson Karalyn , Rowe James B. 
Published: July 2019

AbstractAlthough commonly known as movement disorders, progressive supranuclear palsy (PSP) and corticobasal syndrome (CBS) may present with changes in speech and language alongside or even before motor symptoms. The differential diagnosis of these two disorders can be challenging, especially in the early stages. Here we review their impact on speech and language. We discuss the neurobiological and clinical-phenomenological overlap of PSP and CBS with each other, and with other disorders including non-fluent agrammatic primary progressive aphasia and primary progressive apraxia of speech. Because language impairment is often an early and persistent problem in CBS and PSP, there is a need for improved methods for language screening in primary and secondary care, and more detailed language assessments in tertiary healthcare settings. Improved language assessment may aid differential diagnosis as well as inform clinical management decisions.
Identification of a cell-surface protein involved in glucose assimilation and disruption of the crystalline region of cellulose by Cytophaga hutchinsonii
Authors: Wang Sen , Zhao Dong , Zhang Weican , Lu Xuemei 
Published: July 2019

Abstract
The crystalline region of cellulose is the main barrier to the utilization of crystalline cellulose. Cytophaga hutchinsonii actively digests the crystalline region of cellulose by an unknown mechanism. Transposon mutagenesis was done to identify a novel gene locus chu_1557, which is required for efficient disruption of the crystalline region of cellulose, and the absence of CHU_1557 resulted in decreased glucose assimilation efficiency. The defect of the mutant in the disruption of the crystalline region of cellulose was partially retained by additional glucose or pre-culturing the mutant in a low glucose concentration medium which could improve its glucose absorption efficiency. These results suggested that extracellular glucose has important roles in the disruption of crystalline cellulose by C. hutchinsonii. Further study showed that the expression of an outer membrane protein CHU_3732 was downregulated by the absence of CHU_1557 in a low glucose concentration medium. CHU_3732 was involved in uptake of glucose and its expression was induced by a low concentration of glucose. CHU_3732 was predicted to be a porin, so we inferred that it may work as a glucose transport channel in the outer membrane. Based on these results, we deduced that CHU_1557 played a role in the process of glucose assimilation and its disruption affected the expression of other proteins related to glucose transportation such as CHU_3732, and then affected the cell growth in a low glucose concentration medium and disruption of the crystalline region of cellulose.
Impulse control under emotion processing: an fMRI investigation in borderline personality disorder compared to non-patients and cluster-C personality disorder patients
Authors: van Zutphen Linda , Siep Nicolette , Jacob Gitta A. , Domes Gregor , Sprenger Andreas , Willenborg Bastian , Goebel Rainer , Tüscher Oliver , Arntz Arnoud 
Published: July 2019

Abstract
Impulsivity is a characteristic syndromal and neurobehavioral feature of borderline personality disorder (BPD). Research suggests an important interaction between high negative emotions and low behavioral inhibition in BPD. However, knowledge about the generalizability across stimulus categories and diagnosis specificity is limited. We investigated neural correlates of hypothesized impaired response inhibition of BPD patients to negative, positive and erotic stimuli, by comparing them to non-patients and cluster-C personality disorder patients. During fMRI scanning, 53 BPD patients, 34 non-patients and 20 cluster-C personality disorder patients completed an affective go/no-go task, including social pictures. BPD patients showed more omission errors than non-patients, independent of the stimulus category. Furthermore, BPD patients showed higher activity in the inferior parietal lobule and frontal eye fields when inhibiting negative versus neutral stimuli. Activity of the inferior parietal lobule correlated positively with the BPD checklist subscale impulsivity. When inhibiting emotional stimuli, BPD patients showed an altered brain activity in the inferior parietal lobe and frontal eye fields, whereas previously shown dysfunctional prefrontal activity was not replicated. BPD patients showed a general responsivity across stimulus categories in the frontal eye fields, whereas effects in the inferior parietal lobe were specific for negative stimuli. Results of diagnosis specificity support a dimensional rather than a categorical differentiation between BPD and cluster-C patients during inhibition of social emotional stimuli. Supported by behavioral results, BPD patients showed no deficiencies in emotionally modulated response inhibition per se but the present findings rather hint at attentional difficulties for emotional information.
Resilience, sense of coherence and self-efficacy as predictors of stress coping style among university students
Authors: Konaszewski Karol , Kolemba Marcin , Niesiobędzka Małgorzata 
Published: July 2019

AbstractThe purpose of this study was to identify the personality predictors of individuals with a stress coping style. In the study, we have attempted to establish which traits play a crucial role in the prediction of tendencies applicable to a specific style of stress coping. In this study, all personality predictors were included in one model. The study was conducted with a group of 632 students. The results demonstrate a positive relationship between both self-efficacy and resilience with a task-oriented style of coping. Both traits related to a task-oriented style to a similar extent. The relationship between participants’ sense of coherence and task-oriented style was non-significant. Participants’ emotion-oriented style was negatively related with not just the sense of coherence variable, but also with self-efficacy and resilience. Significant predictors of avoidance-oriented styles were the sense of coherence and resilience variables. Further analysis of the two forms of avoidance-oriented styles demonstrate that the sense of coherence variable was a significant predictor of both engaging in substitute activities and seeking contact with other people. Resilience was a significant predictor solely with regard to seeking contact with other people.
Real-time prognosis of flowing bottom-hole pressure in a vertical well for a multiphase flow using computational intelligence techniques
Authors: Tariq Zeeshan , Mahmoud Mohamed , Abdulraheem Abdulazeez 
Published: July 2019

AbstractAn accurate prediction of well flowing bottom-hole pressure (FBHP) is highly needed in petroleum engineering applications such as for the field production optimization, cost per barrel of oil reduction, and quantification of workover remedial operations. A good number of empirical correlations and mechanistic models exist in the literature and are frequently used in oil industry to estimate FBHP. But majority of the empirical models were developed under a laboratory scale and are therefore inaccurate when scaled up for the field applications. The objective of this study is to present a new computational intelligence-based model to predict FBHP for a naturally flowing vertical well with multiphase flow. The present study shows that the accuracy of FBHP estimation using PSO-ANN is better than the conventional ANN model. A small average absolute percentage error of less than 2.1% is observed with the proposed model, while comparing the previous empirical correlations and mechanistic models on the same data gives more than 15% error. The new model is trained on a surface production data, which makes the prediction of FBHP in a real time. A group trend analysis tests were also carried out to assure that the proposed model is accurately capturing the underline physics behind the problem.
Unemployment in administrative data using survey data as a benchmark
Authors: Lafuente Cristina 
Published: July 2019

Abstract
Social security administrative data are increasingly becoming available in many countries. These data have a long panel structure (large N, large T) and allow for the measurement of many different variables with high accuracy. It also captures short-term unemployment spells which are normally unavailable in survey data due to its design. However, the measurement of unemployment differs in both types of datasets. The resulting gap between total unemployment and registered unemployment is not constant across workers characteristics or time. In this paper, I present a simple, systematic method to expand the raw Spanish Social Security administrative data. I identify unemployed workers who are not receiving unemployment benefits, using information from the institutional framework and using the Labour Force Survey as a benchmark. The resulting unemployment rates and labour market flows are comparable across both datasets. Administrative data can also overcome some of the problems of the Labour Force Survey, such as changes in the structure of the survey. This paper aims to provide a comprehensive guide on how to adapt administrative datasets to make them useful for studying unemployment.