bluuebunny/crossref_metadata_2025_split huggingface dataset:
Structural, Thermal, and Electronic Properties of Two‐Dimensional Gallium Oxide (β‐Ga2O3) from First‐Principles Design
Authors: Anam Bushra , Gaston Nicola 
Published: July 2021

AbstractTwo‐dimensional (2D) materials with exotic electronic, optical and mechanical properties have attracted tremendous attention in the last two decades, due to their potential applications in electronics, energy storage and conversion technologies. However, only a few dozen 2D materials have been successfully synthesized or exfoliated. Motivated by the recent discovery of 2D gallenene, we have explored new 2D allotropes of β‐Ga2O3, an emerging wide‐band gap transparent conductive oxide (TCO) with a wide range of semiconducting applications. All the possible 2D allotropes of β‐Ga2O3 with high energetic stability have been predicted using particle swarm optimization, combined with density functional theory calculations. The structural and dynamical stability of the predicted 2D allotropes has been analyzed. Although β‐Ga2O3 is not a van der Waals material, results predict that one or two allotropes of β‐Ga2O3 are stable. In addition, the accurate band structures of these 2D semiconducting oxides have been calculated using both the GGA and LDA‐1/2 approach. Remarkably, monolayer Ga2O3(100) has a larger indirect band gap of 4 eV, demonstrating a new avenue for the discovery of 2D β‐Ga2O3 based nano‐devices with enhanced electronic properties.
Tissue N‐Glycan Analysis Using LC‐MS, MS/MS, and MSn
Authors: Suzuki Noriko 
Published: July 2021

AbstractTissue glycans usually contain various structures, from simple to highly complicated, in different quantities. N‐Glycans are particularly heterogeneous, with up to pentaantennary structures, different branch sequences, and several isomeric structures. 2‐Aminopyridine (PA) tagging on released N‐glycans is useful for separating isomers and to quantitatively analyze both the major and minor glycan structures in tissues using reversed‐phase liquid chromatography (LC)−mass spectrometry (MS) and MS/MS analysis. Because the structural differences of PA‐N‐glycans influence their retention on a reversed‐phase C18 column, it is easy to deduce the core structure, including core Fuc and bisecting GlcNAc as well as the branching pattern of each PA‐N‐glycan, based on the results of elution position, full MS, and MS/MS analysis. If more detailed structural analysis is required, combining sequential exoglycosidase digestions, sialic acid linkage−specific alkylamidation (SALSA), and/or SALSA/permethylation is useful for determining glycosidic linkages of branches. This article includes detailed protocols for the preparation of N‐glycans released from glycoproteins/glycopeptides by glycoamidase F or hydrazinolysis, PA‐tagging of N‐glycans, fractionation with anion‐exchange chromatography, and chemical or enzymatic modifications of PA‐N‐glycans, as well as reversed‐phase LC‐MS, MS/MS, and MSn analysis of PA‐N‐glycans from tissues. © 2021 Wiley Periodicals LLC.Basic Protocol 1: Preparation of released N‐glycans from tissue samples using glycoamidase FAlternate Protocol: Preparation of released N‐glycans from tissue samples by hydrazinolysisBasic Protocol 2: PA‐tagging of N‐glycans and sample cleanupSupport Protocol 1: Monitoring of PA‐N‐glycans using normal‐phase HPLCBasic Protocol 3: Anion‐exchange chromatography of PA‐N‐glycansBasic Protocol 4: Sequential exoglycosidase digestionsBasic Protocol 5: Determination of Sia‐linkages by SALSASupport Protocol 2: Cotton‐HILIC solid‐phase extraction to remove reagents for alkylamidationBasic Protocol 6: Sequential modifications of glycans with SALSA and permethylationBasic Protocol 7: LC‐MS and MS/MS analysis of PA‐N‐glycans (before permethylation)Basic Protocol 8: LC‐MS, MS/MS, and MSn analysis of PA‐N‐glycans (after permethylation)
Models of Inflammation: Carrageenan‐ or Complete Freund's Adjuvant (CFA)–Induced Edema and Hypersensitivity in the Rat
Authors: McCarson Kenneth E. , Fehrenbacher Jill C. 
Published: July 2021

AbstractAnimal models of inflammation are used to assess the production of inflammatory mediators at sites of inflammation, the processing of pain sensation at CNS sites, the anti‐inflammatory properties of agents such as nonsteroidal anti‐inflammatory drugs (NSAIDs), and the efficacy of putative analgesic compounds in reversing cutaneous hypersensitivity. Detailed in this article are methods to elicit and measure carrageenan‐ and complete Freund's adjuvant (CFA)–induced cutaneous inflammation. Due to possible differences between the dorsal root sensory system and the trigeminal sensory system, injections into either the footpad or vibrissal pad are described. In this manner, cutaneous inflammation can be assessed in tissue innervated by the lumbar dorsal root ganglion neurons (footpad) or by the trigeminal ganglion neurons (vibrissal pad). © 2021 Wiley Periodicals LLC.
Black Scoter habitat use along the southeastern coast of the United States
Authors: Plumpton Hannah M. , Silverman Emily D. , Ross Beth E. 
Published: July 2021

AbstractWhile the Atlantic Coast of the United States and Canada is a major wintering area for sea ducks, knowledge about their wintering habitat use is relatively limited. Black Scoters have a broad wintering distribution and are the only open water species of sea duck that is abundant along the southeastern coast of the United States. Our study identified variables that affected Black Scoter (Melanitta americana) distribution and abundance in the Atlantic Ocean along the southeastern coast of the United States. We used aerial survey data from 2009 to 2012 provided by the United States Fish and Wildlife Service to identify variables that influenced Black Scoter distribution. We used indicator variable selection to evaluate relationships between Black Scoter habitat use and a variety of broad‐ and fine‐scale oceanographic and weather variables. Average time between waves, ocean floor slope, and the interaction of bathymetry and distance to shore had the strongest association with southeastern Black Scoter distribution.
Pro‐environmental behavior: Social norms, intrinsic motivation and external conditions
Authors: Silvi Mariateresa , Padilla Emilio 
Published: July 2021

AbstractPro‐environmental behaviors (PEBs) have been linked in the literature to social norms, intrinsic motivation and external conditions. However, no study has jointly analyzed these factors on a cross‐country dataset and given a holistic explanation of the variance observed in the adoption rates of PEBs across countries. Using a dataset measuring individual adoption of eight PEBs in the European Union's 28 member states (in 2018), we econometrically test these three groups of factors on a wider scale. We assess the importance of intrinsic motivation as a dominant factor and show how differing levels of intrinsic motivation influence the effectiveness of external conditions, such as monetary incentives and green infrastructures. The results suggest that two‐pronged policies, which take into account intrinsic motivation and external conditions, are needed to reach a high observance rate in the population in the short and in the long term. The wider significance of these results for policy is discussed.
Flexible Synthesis and Herbicidal Activity of Fully Substituted 3‐Hydroxypyrazoles
Authors: Judge Neil R. , Chacktas Géraud , Ma Ling , Schink Anke , Buckpesch Rainer , Schmutzler Dirk , Machettira Anu B. , Dietrich Hansjörg , Asmus Elisabeth , Bierer Donald , McLeod Michael C. 
Published: July 2021

AbstractThe synthesis and herbicidal efficacy of a novel library of fully substituted 3‐hydroxypyrazoles is reported. An efficient, divergent approach to introduce phenyl, phenoxy, phenylsulfanyl, anilino and benzyl substituents in the 4‐position of the pyrazole, alongside a flexible synthesis of N1‐alkyl analogues is described via final step diversification of key intermediates. Herbicidal screening of the prepared compounds against key weed species identified the lead compound 2‐[4‐(2,4‐difluorophenoxy)‐1,5‐dimethyl‐pyrazol‐3‐yl]oxy‐5‐fluoropyrimidine, which was prepared on a multi‐gram scale using an optimised synthetic route.
Helically Chiral NHC‐Gold(I) Complexes: Synthesis, Chiroptical Properties and Electronic Features of the [5]Helicene‐Imidazolylidene Ligand
Authors: Gauthier Etienne S. , Cordier Marie , Dorcet Vincent , Vanthuyne Nicolas , Favereau Ludovic , Williams J. A. Gareth , Crassous Jeanne 
Published: July 2021

AbstractWe describe the preparation of helically chiral gold(I) complexes bearing a [5]helicenic‐N‐heterocyclic carbene ligand. They were successfully obtained as enantiopure compounds by semi‐preparative chiral HPLC and their structural, chiroptical, and photophysical properties were subsequently investigated. Notably, strong electronic circular dichroism, dual emission from singlet and triplet states, with the timescale of the latter up to the millisecond range at room temperature, and moderate circularly phosphorescence were observed. The σ‐donating and π‐accepting properties of the constituent helical ortho‐fused π‐conjugated carbene were investigated by classical quantitative analysis of the IR stretching frequencies and NMR characteristics of the corresponding Ir(CO)2Cl complex and selenourea.
Isopyrazole‐Masked Tetraketone: Tautomerism and Functionalization for Fluorescent Metal Ligands
Authors: Shirakura Hayato , Manabe Yumehiro , Kasai Chika , Inaba Yuya , Tsurui Makoto , Kitagawa Yuichi , Hasegawa Yasuchika , Yoneda Tomoki , Ide Yuki , Inokuma Yasuhide 
Published: July 2021

AbstractAn isopyrazole (4H‐pyrazole)‐embedded nonane‐2,4,6,8‐tetraone derivative was synthesized as a masked‐tetraketone for stepwise and multiple functionalization. The masked‐tetraketone has six possible tautomers, but exists predominantly as a 12π‐electron conjugated keto‐enamine‐imine‐enol form, which was also observed in the solid state by single crystal X‐ray analysis. Stepwise functionalization to introduce metal‐coordination and fluorescence‐enhancement sites into the masked tetraketone furnished a fluorescent chromophore that indicates metal coordination on a microgram scale by considerably changing the solid‐state emission.
Fluorine‐Labelled Spiro[3.3]heptane‐Derived Building Blocks: Is Single Fluorine the Best?
Authors: Malashchuk Andrii , Chernykh Anton V. , Dobrydnev Alexey V. , Grygorenko Oleksandr O. 
Published: July 2021

AbstractA reliable methodology for constructing 6‐fluoro‐spiro[3.3]heptane scaffold is developed. A vast library of 2‐mono‐ and 2,2‐difunctionalized 6‐fluoro‐spiro[3.3]heptane‐derived building blocks were obtained in a multigram scale (up to 302 g) though the convergent synthetic strategy. This class of compounds was designed for medicinal chemistry as fluorine‐labelled conformationally restricted isosteres of cyclohexane framework. The structure was confirmed by X‐ray diffraction study, and the physico‐chemical properties (acidity, lipophilicity and water solubility) were characterized. Finally, the generation of virtual compound libraries using the LLAMA software showed that the monofluorinated spiro[3.3]heptane‐derived building blocks demonstrated the highest propensity to populate the lead‐like chemical space as compared to non‐ and difluorinated counterparts, as well as cyclohexane derivatives, while retaining similar three‐dimensionality features.
Recent Advances in Plasmonic Nanostructures Applied for Label‐free Single‐cell Analysis
Authors: Liao Xue‐Wei , Xu Qiu‐Yang , Tan Zheng , Liu Yang , Wang Chen 
Published: July 2021

AbstractCellular heterogeneity presents a major challenge in understanding the relationship between cells of particular genotype and response in disease. In order to characterize the cell‐to‐cell differences during the biochemical processes, single‐cell analysis is necessary. Profiting from the unique localized surface plasmon resonance (LSPR) and Mie scattering, plasmonic nanostructures have revealed stable and adjustable scattering signals, avoiding photobleaching, blinking and autofluorescence phenomenon. These characterizations are propitious to the dynamic trace and biological image of single living cells. In this review, we discuss the recent advances in plasmonic nanostructures applied for label‐free detection and monitoring of target cells at single‐cell level by using three different techniques, surface‐enhanced Raman scattering (SERS), surface‐enhanced Infrared absorption spectroscopy (SEIRAS), and dark‐field microscopy. Various avenues to design plasmonic probes combining spectra and imaging for single‐cell analysis are demonstrated as well. We hope this review can highlight the superiority of plasmonic nanostructures in single cellular analysis, and further motivate the development of label‐free cell analysis technique to elucidate cellular diversity and heterogeneity.
Interactive Metal Mixture Toxicity to Daphnia magna Populations as an Emergent Property in a Dynamic Energy Budget Individual-Based Model
Authors: Hansul Simon , Fettweis Andreas , Smolders Erik , De Schamphelaere Karel 
Published: July 2021

Abstract
Environmental risk assessment of metal mixtures is challenging due to the large number of possible mixtures and interactions. Mixture toxicity data cannot realistically be generated for all relevant scenarios. Therefore, methods for prediction of mixture toxicity from single-metal toxicity data are needed. We tested how well toxicity of Cu-Ni-Zn mixtures to Daphnia magna populations can be predicted based on the Dynamic Energy Budget theory with an individual-based model (DEB-IBM), assuming non-interactivity of metals on the physiological level. We exposed D. magna populations to Cu, Ni, and Zn and their mixture at a fixed concentration ratio. We calibrated the DEB-IBM with single-metal data and generated blind predictions of mixture toxicity (population size over time), with account for uncertainty. We compared the predictive performance of the DEB-IBM with respect to mixture effects on population density and population growth rates with that of two reference models applied on the population level, independent action and concentration addition. Our inferred physiological modes of action (pMoA) differed from literature-reported pMoAs, raising the question of whether this is a result of different model selection approaches, intraspecific variability, or whether different pMoAs might actually drive toxicity in a population context. Observed mixture effects were concentration- and endpoint-dependent. The independent action was overall more accurate than the concentration addition but concentration addition-predicted effects on population growth rate were slightly better. The DEB-IBM most accurately predicted effects on 6-week density, including antagonistic effects at high concentrations, which emerged from non-interactivity at the physiological level. Mixture effects on initial population growth rate appear to be more difficult to predict. To explain why model accuracy is endpoint-dependent, relationships between individual-level and population-level endpoints should be illuminated. Environ Toxicol Chem 2021;40:3034–3048. © 2021 SETAC
Microwave-Assisted Extraction for Quantification of Microplastics Using Pyrolysis–Gas Chromatography/Mass Spectrometry
Authors: Hermabessiere Ludovic , Rochman Chelsea M. 
Published: July 2021

Abstract
Microplastics are now recognized as a persistent and global pollutant. To quantitively measure microplastics in environmental matrices, several techniques are used including new methods using pyrolysis–gas chromatography/mass spectrometry (Py–GC/MS). In the present study, a new extraction method using microwave-assisted extraction (MAE) combined with Py–GC/MS was developed to extract and quantify a wide range of plastic polymers, and the method was validated using different environmental matrices. This new extraction method was able to extract polyethylene, polystyrene, polypropylene, poly(methyl-methacrylate) (PMMA), polyvinylchloride (PVC), and polycarbonate in dichloromethane with good recoveries (92.9–119.7%). The limit of detection and limit of quantification (LOQ) of the method ranged from 0.002 to 0.18 µg and from 1.2 to 5.8 µg, respectively. Intra- and interday repeatability values with coefficients of variation less than 25% for all polymers were obtained. Method validation also included a spike and recovery using all polymers from clean water, dirty water, and shrimp and salmon fillet samples, with recoveries of 85 to 111, 87 to 138, 81 to 122, and 50 to 151%, respectively. Finally, the method was tested on unspiked wild mussels and bottled water for proof-of-concept. Both polyethylene and PVC were detected and quantified in mussels, and polycarbonate and polypropylene were detected below the LOQ. For bottled water, polypropylene, polystyrene, and polycarbonate were all detected below the LOQ. We introduce a method combining MAE and Py–GC/MS as a tool for mass quantification of microplastics. This method can be used as a stand-alone, or as a complementary method to spectroscopic techniques. Environ Toxicol Chem 2021;40:2733–2741. © 2021 SETAC
Abstract
Microwave-assisted extraction (MAE) of microplastics and their analysis by pyrolysis–gas chromatography/mass spectrometry (Py–GC/MS). Sample extraction and analysis are done at the same time as external calibration curves, allowing the quantification of six polymer types in various sample matrices. PE = polyethylene.
Should we still worry about the safety of GMO foods? Why and why not? A review
Authors: Teferra Tadesse Fikre 
Published: July 2021

AbstractGlobal population is increasing at an alarming rate, posing a threat on the supplies of basic needs and services. However, population increase does not seem to be a common agendum of the global scientists and political leaders. People in the developed countries are more concerned about new technologies and their products. Pseudo‐threats related to the uncertainties of genetic engineering of crops and their outputs present on consumers are more audible and controversial than the real difficulties the world is experiencing at the moment and in the future. This review presents brief summaries of the real reasons to worry about and the uncertainties about genetically modified organisms. This article also presents the real uncertainties shared by consumers and scientists with respect to the past, present, and future of genetically engineered organisms. Developments in the field of precision genetics in the recent years and the implications on regulatory, breeding, and socio‐cultural dimensions of the global settings are included.
Burst activity plays no role in the field‐to‐field variability and rate remapping of grid cells
Authors: Poth Michaela , Herz Andreas V. M. 
Published: July 2021

AbstractGrid cells in rodent medial entorhinal cortex are thought to play a key role for spatial navigation. When the animal is freely moving in an open arena the firing fields of each grid cell tend to form a highly regular, hexagonal lattice spanning the environment. However, firing rates vary from field to field and change under contextual modifications, whereas the field locations shift at most by a small amount under such “rate remapping.” The observed differences in firing rate could reflect overall activity changes or changes in the detailed spike‐train statistics. As these two alternatives imply distinct neural coding schemes, we investigated whether temporal firing patterns vary from field to field and whether they change under rate remapping. Focusing on short time scales, we found that the proportion of bursts compared to all discharge events is similar in all firing fields of a given grid cell and does not change under rate remapping. For each cell, mean firing rates with bursts are proportional to mean firing rates without bursts. However, this ratio varies across cells. Additionally, we looked at how rate remapping relates to entorhinal theta‐frequency oscillations. Theta‐phase coding was preserved despite firing‐rate changes from rate remapping but we did not observe differences between the first and second half of the theta cycle, as had been reported for CA1. Our results indicate that both, the heterogeneity between firing fields and rate remapping, are not due to altered firing patterns on short time scales but reflect location‐specific changes at the firing‐rate level.
The role of solar energy and eco-innovation in reducing environmental degradation in China: Evidence from QARDL approach
Authors: Chien FengSheng , Hsu Ching-Chi , Andlib Zubaria , Shah Muhammad I. , Ajaz Tahseen , Genie Mesfin G. 
Published: July 2021

Abstract
In the past decade, researchers have shifted their interests to explore different ways to mitigate environmental degradation. In that context, the present study explores the role of solar energy and eco-innovation in reducing environmental degradation in China. The study utilized data for the period 1990–2018 and applied the latest available econometric technique, a quantile autoregressive distributed lag model, to determine the impacts of solar energy and eco-innovation on improving China's environmental quality. According to the empirical results, in the long term, solar energy is negatively and significantly associated with CO2 emissions at higher quantiles. Eco-innovation has proven to be the most important channel to mitigate CO2 emissions in China. Eco-innovation is exerting a negative and significant influence on CO2 emissions at all quantiles in the long term. In addition, the population size is causing CO2 emissions to surge significantly at lower quantiles. The empirical analysis reveals that per capita income (PI) is positively associated with CO2 emissions at all quantiles, but it is significant only at higher quantiles in China. We found evidence of unidirectional causality for eco-innovation to CO2 emissions and solar energy to CO2 emissions. However, for population and CO2 emissions, per capita income, and CO2 emissions, we found bidirectional causality. As indicated by our empirical results, solar energy and eco-innovation are the two most effective channels to control CO2 emissions in China. Therefore, policies based on the promotion of eco-innovation and the initiation of new solar energy projects can control emissions and improve environmental quality in China. Integr Environ Assess Manag 2022;18:555–571. © 2021 SETAC
KEY POINTS
The present study explores the role of solar energy and eco-innovation in reducing environmental degradation in China. In the long term, solar energy is negatively and significantly associated with CO2 emissions at higher quantiles. Eco-innovation has proven to be the most important channel to mitigate CO2 emissions in China.