bluuebunny/crossref_metadata_2025_split huggingface dataset:
Thiohydantoins as Potential Antioxidant Agents: In vitro and in silico evaluation
Authors: Camargo Priscila Goes , Fabris Marcieli , da Silva Talis Uelisson , Silva Lima Camilo Henrique , de Paula Machado Sérgio , Tonin Lilian Tatiani Dusman , de Lima Ferreira Bispo Marcelle , Macedo Fernando 
Published: October 2021

AbstractReactive oxygen species (ROS) cause oxidative damage to cellular membranes and macromolecules leading to diseases such as cancer. Antioxidants are chemical substances that scavenge free radicals and ROS and can be used as an alternative therapeutic approach to treat these diseases. In this work, we evaluate the in vitro antioxidant activity of a series of thiohydantoins, which five derivatives showed promising radical scavenging ability against stable DPPH (%I=90). The IC50 values ranged between 100 and 270 μM, and the best antioxidant potential was observed to thiohydantoin containing imidazole group in the side chain (IC50=40.0 μM). Kinetics analysis of the antioxidant activity indicated fast, intermediary, and slow behavior, while quantum calculations showed that the lowest IC50 is related to the best donating‐electron ability of the molecule. The molecular docking study for the best derivates against five relevant targets involved in the redox homeostasis: CP450, LOX, MPO, NOX, and XOX, suggest that the thiohydantoin ring acts as a pharmacophoric group in interactions with catalytic residues in the active site, demonstrating that thiohydantoin containing imidazole group in the side chain can be a promising compound as antioxidant agent.
Characterization of the bioactive compounds with efficacy against enteritis in Polygonum hydropiper L. by UHPLC‐Q‐Orbitrap HRMS combined with network pharmacological analysis**
Authors: Zhang Xiaorui , Ren Yuanyuan , Zeng Yijia , Li Tingna , Lv Hongyang , Li Xiaoqiu , Yao Renchuan , Huang Qinwan , Wang Chao 
Published: October 2021

AbstractPolygonum hydropiper L. (PL) is widely used in treating enteritis in China. This study interpreted the active ingredient and mechanism of PL against enteritis through UHPLC‐Q‐Orbitrap HRMS, network pharmacology and molecular docking. UHPLC‐Q‐Orbitrap HRMS of PL manifested 68 compounds. In addition, the primary candidate genes and potential active components were identified by topological analysis of the single‐component disease gene interaction network. The interaction between the active ingredient, whose drug‐likeness properties were confirmed by Lipinski's rule, and the therapeutic gene was confirmed by molecular docking analysis. AutoDock Vina in AutoDock Tools was used to conduct molecular docking between significant components and critical genes. The advantage of this experiment is that the UHPLC‐Q‐Orbitrap HRMS method increases the total chemical composition of PL. Secondly, we obtained active compounds through network pharmacology and found that PL mainly acts on multiple inflammatory pathways in the treatment of enteritis. 61 potential genes of PL for the treatment of enteritis were obtained. The genes were mainly involved in biological processes such as response to oxidative stress, inhibition of inflammatory factors and inflammatory pathways, and role in treating enteritis by participating in AR, NOS2, MMP9, MMP2, SRC, and other signaling pathways.
Transparency in relational contracts
Authors: Fahn Matthias , Zanarone Giorgio 
Published: October 2021

AbstractResearch SummaryWe model how an organization's transparency (toward employees or contractors) affects its ability to sustain relational governance. We show that transparency creates accountability: if the organization reneges on promises made to an agent, the other agents observe its defection and quit. Thus, transparency enables organizations with limited credibility to provide high‐powered incentives. However, transparency also triggers envious social comparisons that reduce profits and may erode its credibility benefit. In that case, the organization may find it optimal to appropriate a smaller share of a larger pie—that is, to elicit high effort from the envious agents by leaving them a rent. Social comparisons therefore create a tension between value creation and profitability, which may call for “sunshine laws” that force the organization to be transparent.Managerial SummaryOrganizational transparency (in pay and performance reviews) is often advocated but rarely used. Our paper provides a theoretical framework to evaluate the benefits and costs of transparency for organizations. Our model shows that transparent organizations are more accountable to their employees and partners, and hence more credible and trustworthy. At the same time, transparency triggers envious social comparisons among employees, which may reduce organizations' ability to capture value to the advantage of those employees. A managerial implication of our analysis, supported by preliminary evidence presented in the paper, is that organizations that aim to increase their employees' and contractors' trust benefit the most from transparency. A policy implication is that “sunshine laws” that impose transparency may enhance organizations' productivity, output, and value creation.
Power to the people: The benefits and limits of employee self‐selection in organizations
Authors: Ketkar Harsh , Workiewicz Maciej 
Published: October 2021

AbstractResearch SummaryOne of the key features of boss‐less organizations is self‐selection, where each employee is allowed to both initiate and join projects freely. While this approach has been gaining in popularity within many big and small organizations, we have a limited understanding of its properties, limitations, and key mechanisms. In this article, we analyze the efficacy and boundary conditions of employee self‐selection with respect to project selection and employee allocation. Our results suggest that the relative balance between an organization's human capital and the number of opportunities it faces plays a critical role in determining the advantages of self‐selection, which performs better when human capital is scarce relative to opportunities. We also examine common policies that organizations use to further improve the efficacy of self‐selection.Managerial SummarySelf‐selection or allowing employees to either launch their own or join existing projects freely, has been recently gaining in popularity. Companies across different industries have found this approach advantageous and have been pursuing it either across the entire organization, in selected units, or part time. In this article, we formally analyze the advantages and disadvantages of self‐selection and its different variants. We show that self‐selection is best pursued in organizations where the magnitude of opportunities outstrips available human resources. However, in environments where opportunities worth pursuing are in short supply relative to available employees, hierarchical arrangements tend to fare much better. We put forth a set of conditions that can help managers decide when self‐selection would be appropriate and when it may hurt performance.
Elucidating the Strain–Vacancy–Activity Relationship on Structurally Deformed Co@CoO Nanosheets for Aqueous Phase Reforming of Formaldehyde
Authors: Qian Kaicheng , Yan Yong , Xi Shibo , Wei Tong , Dai Yihu , Yan Xiaoqing , Kobayashi Hisayoshi , Wang Sheng , Liu Wen , Li Renhong 
Published: October 2021

AbstractLattice strain modulation and vacancy engineering are both effective approaches to control the catalytic properties of heterogeneous catalysts. Here, Co@CoO heterointerface catalysts are prepared via the controlled reduction of CoO nanosheets. The experimental quantifications of lattice strain and oxygen vacancy concentration on CoO, as well as the charge transfer across the Co–CoO interface are all linearly correlated to the catalytic activity toward the aqueous phase reforming of formaldehyde to produce hydrogen. Mechanistic investigations by spectroscopic measurements and density functional theory calculations elucidate the bifunctional nature of the oxygen‐vacancy‐rich Co–CoO interfaces, where the Co and the CoO sites are responsible for CH bond cleavage and OH activation, respectively. Optimal catalytic activity is achieved by the sample reduced at 350 °C, Co@CoO‐350 which exhibits the maximum concentration of Co–CoO interfaces, the maximum concentration of oxygen vacancies, a lattice strain of 5.2% in CoO, and the highest aqueous phase formaldehyde reforming turnover frequency of 50.4 h−1 at room temperature. This work provides not only new insights into the strain–vacancy–activity relationship at bifunctional catalytic interfaces, but also a facile synthetic approach to prepare heterostructures with highly tunable catalytic activities.
Design of a LiF‐Rich Solid Electrolyte Interphase Layer through Highly Concentrated LiFSI–THF Electrolyte for Stable Lithium Metal Batteries
Authors: Pham Thuy Duong , Bin Faheem Abdullah , Lee Kyung‐Koo 
Published: October 2021

AbstractLithium metal is a promising anode material for lithium metal batteries (LMBs). However, dendrite growth and limited Coulombic efficiency (CE) during cycling have prevented its practical application in rechargeable batteries. Herein, a highly concentrated electrolyte composed of an ether solvent and lithium bis(fluorosulfonyl)imide (LiFSI) salt is introduced, which enables the cycling of a lithium metal anode at a high CE (up to ≈99%) without dendrite growth, even at high current densities. Using 3.85 m LiFSI in tetrahydrofuran (THF) as the electrolyte, a Li||Li symmetric cell can be cycled at 1.0 mA cm−2 for more than 1000 h with stable polarization of ≈0.1 V, and Li||LFP cells can be cycled at 2 C (1 C = 170 mA g−1) for more than 1000 cycles with a capacity retention of 94.5%. These excellent performances are observed to be attributed to the increased cation–anion associated complexes, such as contact ion pairs and aggregate in the highly concentrated electrolyte; revealed by Raman spectroscopy and theoretical calculations. These results demonstrate the benefits of a high‐concentration LiFSI–THF electrolyte system, generating new possibilities for high‐energy‐density rechargeable LMBs.
Label‐Free Mycotoxin Raman Identification by High‐Performing Plasmonic Vertical Carbon Nanostructures
Authors: M. Santhosh Neelakandan , Shvalya Vasyl , Modic Martina , Hojnik Nataša , Zavašnik Janez , Olenik Jaka , Košiček Martin , Filipič Gregor , Abdulhalim Ibrahim , Cvelbar Uroš 
Published: October 2021

AbstractMycotoxins are widespread chemical entities in the agriculture and food industries that can induce cancer growth and immune deficiency, posing a serious health threat for humankind. These hazardous compounds are produced naturally by various molds (fungi) that contaminate different food products and can be detected in cereals, nuts, spices, and other food products. However, their detection, especially at minimally harmful concentrations, remains a serious analytical challenge. This research shows that high‐performing plasmonic substrates (analytical enhancement factor = 5 × 107) based on plasma‐grown vertical hollow carbon nanotubes can be applied for immediate detection of the most toxic mycotoxins. Due to excellent sensitivity allowing operation at ppb concentrations, it is possible to collect vibrational fingerprints of aflatoxin B1, zearalenone, alternariol, and fumonisin B1, highlighting the key spectral differences between them using principal component analysis. Regarding time‐consuming conventional methods, including thin‐layer chromatography, gas chromatography, high‐performance liquid chromatography, and enzyme‐linked immunosorbent assay, the designed surface‐enhanced Raman spectroscopy substrates provide a clear roadmap to reducing the detection time‐scale of mycotoxins down to seconds.
Programmable and Site‐Specific Patterning on DNA Origami Templates with Heterogeneous Condensation of Silver and Silica
Authors: Zhao Yumeng , Zhang Chao , Yang Linlin , Xu Xuemei , Xu Rui , Ma Qian , Tang Qian , Yang Yang , Han Da 
Published: October 2021

AbstractDNA origami has been widely used as a modular platform for condensation of functional molecules to assemble optical, electronic, and biological components. However, the heterogeneous condensation with greater diversities in chemical composition templated with DNA origami is still challenging. Herein, a programmable deposition method is developed to precisely condense silver–silica nanohybrids on DNA origami templates. First, the site‐specific metallization of Ag is achieved by thiol group‐initiated silver reduction at the designed areas of DNA origami. Next, cysteamine is used to selectively modify the condensed Ag surface with positively charged amino groups for creating an electronically different environment for site‐specific placement of silica by a modified Stöber method. Using these strategies, customized patterning of both silver and silica on tubular and rectangular DNA origami nanostructures is successfully achieved with nanoscale spatial resolution. These findings will greatly facilitate the development of DNA nanotechnology‐based bottom‐up nanofabrication.
Transcoding billions of Unicode characters per second with SIMD instructions
Authors: Lemire Daniel , Muła Wojciech 
Published: October 2021

AbstractIn software, text is often represented using Unicode formats (UTF‐8 and UTF‐16). We frequently have to convert text from one format to the other, a process called transcoding. Popular transcoding functions are slower than state‐of‐the‐art disks and networks. These transcoding functions make little use of the single‐instruction‐multiple‐data (SIMD) instructions available on commodity processors. By designing transcoding algorithms for SIMD instructions, we multiply the speed of transcoding on current systems (64 and ARM). To ensure reproducibility, we make our software freely available as an open source library.
Clusia suborbicularis is not a synonym of Clusia flava: Molecular and metabolomic evidence
Authors: Herbert‐Doctor Luis Alfredo , Dzib Gabriel , Hammel Barry Edward , Chi‐Manzanero Bartolomé Humberto , Canto‐Canché Blondy Beatriz , García‐Sosa Karlina , Richomme Pascal , Derbré Séverine , Peña‐Rodríguez Luis Manuel 
Published: October 2021

AbstractThe genus Clusia (Clusiaceae) is notorious for its difficult taxonomy; most species are dioecious, with distantly related species having similar morphology, and closely related species having cryptic morphological differences. Because of this, Clusia spp. are often misidentified or, as in the case of C. suborbicularis and C. flava, considered to be the same species. Chemometric analyses of the HPLC metabolic profiles from bark extracts of C. suborbicularis and C. flava, combined with molecular evidence from ITS molecular markers were used to establish the metabolomic similarities and phylogenetic relationship between C. suborbicularis and C. flava, previously identified on the basis of their morphological characteristics. The principal component analyses of the HPLC metabolic profiles of bark extracts from individuals of C. suborbicularis and C. flava showed significant differences, suggesting they should be recognized as distinct species. This assumption was confirmed by phylogenetic reconstructions based on the molecular marker ITS. Furthermore, a theoretical geographical distribution analysis suggests C. suborbicularis could be considered a native species to the Yucatán Peninsula. The results from this investigation support C. suborbicularis as a distinct species, and not a synonym of C. flava. The identification of these two species represents a relevant contribution for the cataloguing, conservation and bioprospecting of Clusia spp. occurring in the Yucatán Peninsula.
Effects of extensional flow and nanofiller incorporation on dispersed phase size in the blending of high‐viscosity‐ratio immiscible vinyl polymers
Authors: Thompson Matthew S. , Agarwal Sushant , Gupta Rakesh K. 
Published: October 2021

AbstractThe influence of extensional strain and strain rate on dispersed phase size during blending of a dilute mixture of vinyl polymers, high‐density polyethylene in polystyrene, was examined; the viscosity ratio was substantially larger than four so that shearing was not expected to contribute to drop breakup. Coarse blends were formulated by employing an internal mixer, and these blends were processed through different converging dies attached to the outlet of a capillary viscometer. Variables included the die geometry and the volumetric flow rate. Average dispersed phase sizes were determined by analyzing scanning electron micrographs of sections of strands leaving the viscometer, and it was found that extensional flow was very effective in reducing the dispersed phase size. Coarse blends were also formulated by separately incorporating nanoparticles of hydrophobic fumed silica as well as hydrophilic fumed silica in the blends at a 4 wt% nanofiller level. This resulted in a significant reduction in drop size compared to the previous value; this was likely the result of lowered drop coalescence. These nanoparticle‐containing blends were also subjected to extensional flow, and this resulted in a further reduction in the average dispersed phase size. However, the final result was only slightly better than that obtained previously with the help of extensional flow alone. This suggests the use of nanoparticle incorporation along with employing extensional flow when the presence of nanoparticles provides multifunctionality to the resulting blend.
Multivariate temporal data analysis ‐ a review
Authors: Moskovitch Robert 
Published: October 2021

ABSTRACTThe information technology revolution, especially with the adoption of the Internet of Things, longitudinal data in many domains become more available and accessible for secondary analysis. Such data provide meaningful opportunities to understand process in many domains along time, but also challenges. A main challenge is the heterogeneity of the temporal variables due to the different types of data, whether a measurement or an event, and type of samplings: fixed or irregular. Other variables can be also events that may or not have duration. In this review, we discuss the various types of temporal data, and the various relevant analysis methods. Starting with fixed frequency variables, with forecasting and time series methods, and proceeding with sequential data, and sequential patterns mining, and time intervals mining for events having various time duration. Also the use of various deep learning based architectures for temporal data is discussed. The challenge of heterogeneous multivariate temporal data analysis and discuss various options to deal with it, focusing on an increasingly used option of transforming the data into symbolic time intervals through temporal abstraction and the use of time intervals related patterns discovery for temporal knowledge discovery, clustering, classification prediction, and more. Finally, we discuss the overview of the field, and areas in which more studies and contributions are needed.This article is categorized under:
Algorithmic Development > Spatial and Temporal Data Mining
AAL als Geschäftsmodell – von Gewinnerzielungsabsichten, gesellschaftlicher Verantwortung, Systemrelevanz und den Zutaten für ein humanistisch geprägtes Älterwerden
Authors: Andelfinger Volker P. 
Published: October 2021

ZusammenfassungSeit etwas mehr als 6 Jahren beschäftige ich mich mit AAL. Bei der Unternehmensberatung, bei der ich damals arbeitete, war es das übriggebliebene Thema, nachdem andere Kolleg*innen die Zukunftsfelder Mobilität, eHealth, Internet der Dinge bereits besetzt hatten. Ich war neu und bei Weitem der Älteste in der Firma, ein Mittfünfziger. Da war es ja auch quasi naheliegend, mich mit diesem „Älterwerdenthema“ zu betrauen. Tue was du liebst und liebe was du tust.
Towards a Higgs mass determination in asymptotically safe gravity with a dark portal
Authors: Eichhorn Astrid , Pauly Martin , Ray Shouryya 
Published: October 2021

Abstract
There are indications that an asymptotically safe UV completion of the Standard Model with gravity could constrain the Higgs self-coupling, resulting in a prediction of the Higgs mass close to the vacuum stability bound in the Standard Model. The predicted value depends on the top quark mass and comes out somewhat higher than the experimental value if the current central value for the top quark mass is assumed. Beyond the Standard Model, the predicted value also depends on dark fields coupled through a Higgs portal. Here we study the Higgs self-coupling in a toy model of the Standard Model with quantum gravity that we extend by a dark scalar and fermion. Within the approximations used in [1], there is a single free parameter in the asymptotically safe dark sector, as a function of which the predicted (toy model) Higgs mass can be lowered due to mixing effects if the dark sector undergoes spontaneous symmetry breaking.
Critical 1- and 2-point spin correlations for the O(2) model in 3d bounded domains
Authors: Galvani Alessandro , Gori Giacomo , Trombettoni Andrea 
Published: October 2021

Abstract
We study the critical properties of the 3d O(2) universality class in bounded domains through Monte Carlo simulations of the clock model. We use an improved version of the latter, chosen to minimize finite-size corrections at criticality, with 8 orientations of the spins and in the presence of vacancies. The domain chosen for the simulations is the slab configuration with fixed spins at the boundaries. We obtain the universal critical magnetization profile and two-point correlations, which favorably compare with the predictions of the critical geometry approach based on the Yamabe equation. The main result is that the correlations, once the dimensionful contributions are factored out with the critical magnetization profile, are shown to depend only on the distance between the points computed using a metric found solving the corresponding fractional Yamabe equation. The quantitative comparison with the corresponding results for the Ising model at criticality is shown and discussed. Moreover, from the magnetization profiles the critical exponent η is extracted and found to be in reasonable agreement with up-to-date results.
Impact of systematic and amplitude model correlations within and between systems of combined input: a case study with ϕ2 (α)
Authors: Dalseno J. 
Published: October 2021

Abstract
The pursuit of experimental precision in the CP-violating weak phase ϕ2 (α) is not without its challenges, in part due to the need to combine multiple physical observables from various related decay channels, and therein lies a fundamental issue. Similarities in analysis procedures give rise to systematic correlations between the measured inputs constraining ϕ2 that must be taken into account to avoid bias. Specifically, in the case of the irreducible model uncertainty accompanying analyses involving the ρ meson, it is demonstrated that ignoring correlations derived from its pole parameters, or indeed even treating correlations individually contained within each decay channel, can ultimately lead to a bias in ϕ2 of (1°). Correct treatment on the other hand, markedly reduces wandering of its central value as a function of the model uncertainty strength with the added dividend of a further improved overall uncertainty. Bias in the combination of B0 → (ρπ)0 and B → ρρ is also seen to depend on the statistical strength of the former in relation to that of the model uncertainty in the latter. This work can inspire other studies into the points at which systematic correlations beyond those determined in single measurements matter in combinations leading to other CP-violating weak phases such as ϕ1 (β), ϕ3 (γ) and ϕs.