bluuebunny/crossref_metadata_2025_split huggingface dataset:
Efficient Helium and Helium Isotopes Separation by Phosphorus Carbide P2C3 Membrane
Authors: Li Min , Wang Lu , Lei Huixia , Yang Yanmei , Li Yong‐Qiang , Zhao Mingwen , Guan Jing , Li Weifeng , Qu Yuanyuan 
Published: November 2021

AbstractThe problem of ever‐increasing industrial demand versus the supply shortage of helium (He) is inevitably encountered by scientists worldwide. Membrane‐based separation technology provides an economical method to alleviate the current He scarcity. In this study, using a combination of first‐principles calculations and molecular dynamics simulations, it is theoretically demonstrated that the phosphorus carbide membrane P2C3 possesses high efficiency in He separation from the natural gas (H2, N2, CO, H2O, CO2, and CH4) and other noble gas atoms (Ne and Ar). In addition, the He permeance exceeds 10–4 mol m–2 s–1 Pa–1 over a wide range of temperatures (200–500 K), which is far beyond the industrially acceptable value. Combining the zero‐point‐energy and quantum tunneling effects, the quantum analysis shows that the P2C3 membrane has great potential for 3He/4He isotope separation, thus providing a combined means for both He and 3He isotope separation. The results uncover a new solution of utilizing P2C3 nanomaterial as a novel medium for gas treatment and the findings of this study will promote experimental efforts in the future.
Tunable and Reconfigurable Higher‐Order Topological Insulators in Photonic Crystals with Phase Change Materials
Authors: Zhang Yuexin , Li Zhongfu , Xu Shixiang , Xiang Yuanjiang 
Published: November 2021

AbstractHigher‐order topological insulators (HOTIs) have attracted great interest due to the unconventional bulk‐boundary correspondence. However, the realization of HOTIs usually requires a geometrical transformation of the photonic crystals (PhCs), setting high demands on the manufacturing process. Here a scheme is reported of tunable and reconfigurable HOTIs with phase change materials (PCMs) by controlling the temperature. The temperature change can transform the amorphous states to crystalline states, leading to the reconfigurable edge states and corner states. It is proven that both Sb2S3 and Sb2Se3 can support the reconfigurable HOTIs at the phase change temperature 270 °C at different wavelengths. This work discovers a new platform for the practical implementation of high‐order topological phase transition optical apparatus in the foreseeable future, such as nanocavities, waveguides, and metasurfaces.
HFIP Mediates a Direct C−C Coupling between Michael Acceptors and Eschenmoser's salt
Authors: Lemmerer Miran , Riomet Margaux , Meyrelles Ricardo , Maryasin Boris , González Leticia , Maulide Nuno 
Published: November 2021

AbstractA direct C−C coupling process that merges Michael acceptors and Eschenmoser's salt is presented. Although reminiscent of the Morita–Baylis–Hillman reaction, this process requires no Lewis base catalyst. The underlying mechanism was unveiled by a combination of kinetic, isotopic labelling experiments as well as computational investigations, which showcased the critical role of HFIP as a superior mediator for proton‐transfer events as well as the decisive role of the halide counterion.
Studies on slow radio transients
Authors: Wołowska Aleksandra , Kunert‐Bajraszewska Magdalena , Mooley Kunal , Siemiginowska Aneta , Kharb Preeti , Ishwara‐Chandra C. H. , Hallinan Gregg , Gromadzki Mariusz , Kozieł‐Wierzbowska Dorota 
Published: November 2021

AbstractWe present a brief overview of a very extensive study of the group of active galactic nuclei (AGNs) that transitioned to the radio‐loud state over the past few decades. The sample consists of 12 sources, both quasars and galaxies, showing the characteristics of the gigahertz‐peaked spectrum objects undergoing relatively rapid changes, due to the evolution of their newly born radio jets. Discussed objects also show a wide range of physical parameters such as bolometric luminosity, black hole mass, and jet power, suggesting a great diversity among young AGNs and their hosts. Furthermore, we introduce a new observational project, the aim of which will be to investigate and gain a more in‐depth understanding of the phenomenon of slow radio transients.
Authority Claims Situating Socialist Science Studies in the GDR**
Authors: Cain Friedrich 
Published: November 2021

AbstractThis essay studies the narrative self‐positioning of Science Studies in the German Democratic Republic during the 1980s. Drawing on archival material on the foundation of the Council for Marxist‐Leninist Science Studies at the Academy of Sciences in East Berlin in March 1988, it analyses how boundaries between Science Studies as a lone standing discipline and several other fields were construed and crossed at the same time and how (scientific) authority was claimed from the intermediate position of anexternal insider. Not only did Science Studies engage with their subject – the sciences –, but also with the politics of the Socialist Party, with the institution of the Academy, and with (industrial) production. After a formative institutional phase that spanned across the 1970s, Science Studies made efforts to centralize their work during the 1980s, to bind themselves closer to the state and scientific institutions, and to distinguish themselves from them at the same time.
Tick bite induced α‐gal syndrome highlights anticancer effect of allergy
Authors: Apari Péter , Földvári Gábor 
Published: November 2021

AbstractTick bite induced α‐gal syndrome (AGS) following consumption of mammalian meat is a recently described intriguing disease occurring worldwide. Here we argue that AGS and delayed allergy in general is an adaptive defence method against cancer. Our hypothesis synthesizes two lines of supporting evidence. First, allergy has been shown to have direct anti‐cancer effects with unknown mechanism. Second, eating processed meat was shown to be linked to developing cancer. Humans lost their genes encoding molecules α‐gal 30 MYA and Neu5Gc 2 MYA, the latter co‐occurring with the start of using fire. These molecules are acquired from external sources, as tick bite for α‐gal and mammalian meat for Neu5Gc, the latter accumulating in tumors. The resulting specific delayed allergic response is a molecular adaptation to fight cancer. By further testing and applying our hypothesis, new avenues in cancer research and therapy will open that might save lives and decrease human suffering.
Computational Prediction of the Potential Target of SARS‐CoV‐2 Inhibitor Plitidepsin via Molecular Docking, Dynamic Simulations and MM‐PBSA Calculations
Authors: El Hassab Mahmoud A. , Hemeda Loah R. , Elsayed Zainab M. , Al‐Rashood Sara T. , Abdel‐Hamid Amin Mohammed K. , Abdel‐Aziz Hatem A. , Eldehna Wagdy M. 
Published: November 2021

AbstractSevere acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) replication depends on the interaction between the viral proteins and the human translation machinery. The cytotoxic peptide plitidepsin was found to inhibit CoV‐2 up to 90 % at a concentration of 0.88 nM. In vitro studies suggest that this activity may be attributed to the inhibition of the eukaryotic translation elongation factor 1A (eEF1A). However, recent reports raised the potential for other cellular targets which plitidepsin may use to exert its potent antiviral activity. The lack of data about these potential targets represents a major limitation for its structural optimization. This work describes the use of a molecular modeling approach to rationalize the in vitro antiviral activity of plitidepsin and to identify potential cellular targets. The developed protocol involves an initial molecular docking step followed by molecular dynamics and binding free energy calculations. The results reveal the potential for plitidepsin to bind to the active site of the key enzyme SARS‐CoV‐2 RdRp. The results also highlight the importance of van der Waals interactions for proper binding with the enzyme. We believe that the results presented in this study could provide the grounds for the optimization of plitidepsin analogs as SARS‐CoV‐2 inhibitors.
Delafossite Ag2CuMnO4 is a Novel Catalytic Material for Low‐Temperature Oxidation of CO and NH3
Authors: Svintsitskiy Dmitry A. , Sokovikov Nikolai A. , Slavinskaya Elena M. , Fedorova Elizaveta A. , Boronin Andrei I. 
Published: November 2021

AbstractTernary oxide of silver, copper, and manganese (Ag2CuMnO4) was prepared by hydrothermal synthesis in an alkaline solution. The prepared sample was characterized by a delafossite crystal structure without any other crystallized phases. The catalytic properties of Ag2CuMnO4 in oxidation reactions using molecular oxygen were investigated. High catalytic activity was found for Ag2CuMnO4 in the CO oxidation at room temperature, while ammonia oxidation occurred above 100 °C. Ammonia oxidation resulted in the formation of N2O/N2 or NO/NO2 products depending on the reaction temperature. As a result of the reaction exposure on Ag2CuMnO4 during heating up to 400 °C, a modification of surface composition with preservation of the delafossite structure was found. Oxide Ag2CuMnO4 was shown to be operating in wet CO oxidation under ambient conditions. Obtained data emphasize that Ag2CuMnO4 can be considered as a novel and prospective catalytic material with a high potential of application for oxidation processes at low temperatures including ambient conditions.
Selection of Formal Baseline Correction Methods in Thermal Analysis
Authors: Gibson Rebecca L. , Simmons Mark J. H. , Stitt E. Hugh , Horsburgh Lockhart , Gallen Robert W. 
Published: November 2021

AbstractBaseline correction is a key step in processing of thermal analysis data. Whilst this is a common step, techniques range from linear baselines to use of high‐order polynomials. When considering a formal baseline correction (those without physical or experimental justification), only linear correction methods should be used: linear with time, linear with temperature, and linear with extent of reaction. The absence of baseline correction should also be considered. An in silico study shows that the wrong baseline correction can significantly impact the parameters obtained from kinetic modeling. The four baseline correction methods are demonstrated with a mass spectrometry dataset. It is recommended that the selection of correction method should be based on comparison of Akaike weights.
Monitoring the Thiol/Thiophenol Molecule‐Modulated Plasmon‐Mediated Silver Oxidation with Dark‐Field Optical Microscopy
Authors: Wang Yaoli , Liang Yan , Sheng Huixiang , Wang Jin , Wang Junjie , He Shunhao , Guan Mengdan , Chen Yaqi , Lu Gang 
Published: November 2021

AbstractSurface plasmon can trigger or accelerate many photochemical reactions, especially useful in energy and environmental industries. Recently, molecular adsorption has proven effective in modulating plasmon‐mediated photochemistry, however the realized chemical reactions are limited and the underlying mechanism is still unclear. Herein, by using in situ dark‐field optical microscopy, the plasmon‐mediated oxidative etching of silver nanoparticles (Ag NPs), a typical hot‐hole‐driven reaction, is monitored continuously and quantitatively. The presence of thiol or thiophenol molecules is found essential in the silver oxidation. In addition, the rate of silver oxidation is modulated by the choice of different thiol or thiophenol molecules. Compared with the molecules having electron donating groups, the ones having electron accepting groups accelerate the silver oxidation dramatically. The thiol/thiophenol modulation is attributed to the modulation of the charge separation between the Ag NPs and the adsorbed thiol or thiophenol molecules. This work demonstrates the great potential of molecular adsorption in modulating the plasmon‐mediated photochemistry, which will pave a new way for developing highly efficient plasmonic photocatalysts.
What type of carrier bag has the lowest environmental impact? Introduction to plastics in an everyday context
Authors: Kirschner Marlena , Heimann Rebekka 
Published: November 2021

AbstractIn diesem Beitrag wird ein Konzept vorgestellt, das der Einführung der Kunststoffe in der Sekundarstufe I dienen soll. Eigenschaften, Herstellung und Recycling von Kunststoffen werden im Rahmen eines Stationenlernens erarbeitet. Am Ende soll deutlich werden, dass die Frage nach dem umweltfreundlichsten Einkaufsbeutel nicht eindeutig zu beantworten ist, sondern auch unser konkretes Nutzungsverhalten entscheidend ist.
Thin Loewner Carpets and Their Quasisymmetric Embeddings in S2
Authors: Cheeger Jeff , Eriksson‐Bique Sylvester 
Published: November 2021

AbstractA carpet is a metric space that is homeomorphic to the standard Sierpiński carpet in , or equivalently, in S2. A carpet is called thin if its Hausdorff dimension is . A metric space is called Q‐Loewner if its Q‐dimensional Hausdorff measure is Q‐Ahlfors regular and if it satisfies a ‐Poincaré inequality. As we will show, Q‐Loewner planar metric spaces are always carpets, and admit quasisymmetric embeddings into the plane.In this paper, for every pair , with , we construct infinitely many pairwise quasisymmetrically distinct Q‐Loewner carpets X that admit explicit snowflake embeddings, , for which the image f(X) admits an explicit description and is ‐Ahlfors regular. In particular, these f are quasisymmetric embeddings. By a result of Tyson, the Hausdorff dimension of a Loewner space cannot be lowered by a quasisymmetric homeomorphism. By definition, this means that the carpets X and f(X) realize their conformal dimension. Each of images f(X) can be further uniformized via post composition with a quasisymmetric homeomorphism of S2, so as to yield a circle carpet and also a square carpet.Our Loewner carpets X are constructed via what we call an admissible quotiented inverse system. This mechanism extends the inverse limit construction for PI spaces given in [25], which, however, does not yield carpets. Loewner spaces are a particular subclass of PI spaces. They have strong rigidity properties that do not hold for PI spaces in general.In many cases the construction of the carpets and their snowflake embeddings, f, can also be described in terms of substitution rules. The statement above concerning is already a consequence of these examples. The images of these snowflake embeddings can be de‐snowflaked using a deformation by a strong weight, which multiplies the metric infinitesimally by a conformal factor of the form . Consequently, our examples also yield new examples of strong ‐weights for which the associated metrics admit no bi‐Lipschitz embeddings into Banach spaces with the Radon‐Nikodym property such as , for and . © 2021 Wiley Periodicals LLC.
The Effect of Oral Letermovir Administration on the Pharmacokinetics of a Single Oral Dose of P‐Glycoprotein Substrate Digoxin in Healthy Volunteers
Authors: Scheuenpflug Jürgen , Kropeit Dirk , Erb‐Zohar Katharina , Theis Jochen G.W. , Stobernack Hans‐Peter , McCormick David , Zimmermann Holger , Rübsamen‐Schaeff Helga 
Published: November 2021

AbstractLetermovir is a human cytomegalovirus (CMV) terminase inhibitor approved in the United States, Canada, Japan, and the European Union for prophylaxis of CMV infection and disease in CMV‐seropositive, allogeneic, hematopoietic stem‐cell transplant recipients. In vitro, letermovir is a substrate and potential modulator of P‐glycoprotein. The potential of letermovir to alter the pharmacokinetics of digoxin (a P‐glycoprotein substrate) upon coadministration in healthy subjects was therefore investigated in a phase 1 trial (EudraCT: 2011‐004516‐39). Oral letermovir 240 mg was administered twice daily for 12 days with a single oral digoxin 0.5‐mg dose on day 7; after a washout period, oral digoxin 0.5 mg was administered on day 35 (sequence 1). The period order was reversed after a 28‐day washout for sequence 2. Pharmacokinetics and safety were evaluated. The presence of steady‐state letermovir reduced digoxin area under the plasma concentration–time curve from administration until last quantifiable measurement by 12% and maximum plasma concentration by 22% compared with digoxin alone; digoxin half‐life and elimination rate remained similar in both conditions. The between‐subject variability of digoxin maximum plasma concentration was higher with letermovir than without (42% vs 31%) and similar for digoxin area under the plasma concentration–time curve in both periods. No specific safety or tolerability concerns were identified. Overall, letermovir had no clinically relevant effect on concomitant administration with digoxin.
Software to Visualize Proteins and Perform Structural Alignments
Authors: Barber Robert D. 
Published: November 2021

AbstractAvailability of protein structural data is accelerating at an astounding rate, facilitating in silico biochemical and biophysical analyses that require visualization methods. In particular, increased accessibility of representatives within respective protein families is empowering investigators to perform structural model comparisons that provide both functional and evolutionary insights at much more refined levels than previously possible. Numerous software platforms, including several free and open source versions, are available for users to interrogate protein structural models. In this article, three structural alignment protocols are described using freely available software to investigate aspects of protein structure evolution at quaternary, tertiary, and domain levels, respectively. Mapping distinct subunit interfaces and active site positioning within the PfpI/DJ‐1 protein superfamily reveals quaternary structure that can have a prominent role in determination of distinct enzyme activities. In contrast, cytochrome c proteins are under strong evolutionary constraints due to their critical role in energy generation, and as a result, structural conservation is observed. However, substitutions within these conserved folds occur in distinct species, presumably to influence interactions with protein complexes involved in electron transport. Lastly, evolution of distinct allosteric mechanisms within winged helix‐turn‐helix transcriptional regulators, as well as protein dynamics, are revealed through visualization of metal‐ and redox‐responsive DNA‐binding proteins. The software platforms used in these protocols are Swiss‐PDBViewer and PyMOL. Swiss‐PDBViewer is an easy to implement, end‐user software that is excellent for entry into protein visualization methods. PyMOL is also easy to implement, but offers greater depth for advanced investigations and visualizations, as well as the ability to capture protein structure conformational changes. © 2021 Wiley Periodicals LLC.Basic Protocol 1: Exploring quaternary structure evolution with Swiss‐PDBViewerAlternate Protocol: Exploring tertiary structure evolution with Swiss‐PDBViewerBasic Protocol 2: Visualizing allostery using PyMOL
The influence of corporate social responsibility on students' emotional appeal in the HEIs: The mediating effect of reputation and corporate image
Authors: Aledo‐Ruiz María Dolores , Martínez‐Caro Eva , Santos‐Jaén José Manuel 
Published: November 2021

AbstractThe purpose of this paper is to study the influence of corporate social responsibility (CSR) over higher education institutions' (HEIs) students' emotional appeal and the effect of two mediating variables, corporate image, and reputation. A sample of 211 students surveyed was obtained, and the study was conducted using partial least squares path modeling (PLS‐SEM) technique. The results showed that emotional appeal is influenced by corporate reputation, corporate image, and CSR practices. These effects are not only direct and positive but significant indirect effects are also obtained, which allow the positive effects of CSR to be heightened. This paper contributes to the literature on CSR considering mediating effects of corporative image and reputation in the relationship between CSR and emotional appeal. The findings provide important implications for theory and practice, indicating consistent strategies for competitive advantage in HEIs by achieving stakeholder engagement and new lines of research in terms of emotional marketing.
Monitoring Molecular Weight Changes during Technical Lignin Depolymerization by Operando Attenuated Total Reflectance Infrared Spectroscopy and Chemometrics
Authors: Khalili Khaled N. M. , de Peinder Peter , Donkers Jacqueline , Gosselink Richard J. A. , Bruijnincx Pieter C. A. , Weckhuysen Bert M. 
Published: November 2021

AbstractTechnical lignins are increasingly available at industrial scale, offering opportunities for valorization, such as by (partial) depolymerization. Any downstream lignin application requires careful tailoring of structural properties, such as molecular weight or functional group density, properties that are difficult to control or predict given the structure variability and recalcitrance of technical lignins. Online insight into changes in molecular weight (Mw), to gauge the extent of lignin depolymerization and repolymerization, would be highly desired to improve such control, but cannot be readily provided by the standard ex‐situ techniques, such as size exclusion chromatography (SEC). Herein, operando attenuated total reflectance infrared (ATR‐IR) spectroscopy combined with chemometrics provided temporal changes in Mw during lignin depolymerization with high resolution. More specifically, ex‐situ SEC‐derived Mw and polydispersity data of kraft lignin subjected to aqueous phase reforming conditions could be well correlated with ATR‐IR spectra of the reaction mixture as a function of time. The developed method showed excellent regression results and relative error, comparable to the standard SEC method. The method developed has the potential to be translated to other lignin depolymerization processes.
COVID‐19: Using high‐throughput flow cytometry to dissect clinical heterogeneity
Authors: del Molino del Barrio Irene , Hayday Thomas S. , Laing Adam G. , Hayday Adrian C. , Di Rosa Francesca 
Published: November 2021

AbstractHere we consider how high‐content flow cytometric methodology at appropriate scale and throughput rapidly provided meaningful biological data in our recent studies of COVID‐19, which we discuss in the context of other similar investigations. In our work, high‐throughput flow cytometry was instrumental to identify a consensus immune signature in COVID‐19 patients, and to investigate the impact of SARS‐CoV‐2 exposure on patients with either solid or hematological cancers. We provide here some examples of our ‘holistic’ approach, in which flow cytometry data generated by lymphocyte and myelomonocyte panels were integrated with other analytical metrics, including SARS‐CoV‐2‐specific serum antibody titers, plasma cytokine/chemokine levels, and in‐depth clinical annotation. We report how selective differences between T cell subsets were revealed by a newly described flow cytometric TDS assay to distinguish actively cycling T cells in the peripheral blood. By such approaches, our and others' high‐content flow cytometry studies collectively identified overt abnormalities and subtle but critical changes that discriminate the immuno‐signature of COVID‐19 patients from those of healthy donors and patients with non‐COVID respiratory infections. Thereby, these studies offered several meaningful biomarkers of COVID‐19 severity that have the potential to improve the management of patients and of hospital resources. In sum, flow cytometry provides an important means for rapidly obtaining data that can guide clinical decision‐making without requiring highly expensive, sophisticated equipment, and/or “‐omics” capabilities. We consider how this approach might be further developed.