bluuebunny/crossref_metadata_2025_split huggingface dataset:
A General Principle for DUV NLO Materials: π‐Conjugated Confinement Enlarges Band Gap**
Authors: Xiong Lin , Wu Li‐Ming , Chen Ling 
Published: September 2021

AbstractCurrent nonlinear optical materials face a conventional limitation in the trade‐off between the band gap and birefringence, especially in the deep UV spectral region. To circumvent this dilemma, we propose a general principle, π‐conjugated confinement, to partially decouple the interunit π‐conjugated interactions by the separation of non‐π‐conjugated units. The goal is to further enlarge the band gap to a value larger than that of the singular π‐conjugated counterpart and to maintain a suitable density of π‐conjugated units to gain a large optical anisotropy. We reveal that π‐conjugated confinement is a shared structural feature for all DUV NLO materials known to date, and thus, it provides a novel and essential design criterion for future design synthesis. Guided by this principle, the carbonophosphates are predicted to be a new promising DUV candidate system. Sr3Y[PO4][CO3]3 (1) and Na3X[PO4][CO3] (X=Ba, Sr, Ca, Mg, 2–5) exhibit not only greatly enhanced birefringence that is 3–24 times larger than that of singular phosphates but also enhanced band gaps that are 0.2–1.7 eV wider than those of singular carbonates.
Photo‐protective effect of cuttlefish ink melanin on human hair
Authors: Binsi P. K. , Muhamed Ashraf P. , Parvathy U. , Zynudheen A. A. 
Published: September 2021

AbstractThe photoprotective properties of exogenous melanin extracted from cuttlefish ink on human hair was assessed. Melanin extracted from cuttlefish ink was applied on black hair and irradiated using a solar simulator. The extent of photodegradation was determined by microstructural, morphological and mechanical testing. The UV–Vis spectra of melanin extracted from cuttlefish ink indicated strong absorption at UV region and moderate absorption in visible region. The melanin‐coated samples indicated significant protection to hair cuticle against UV radiations, as indicated by microscopic images (SEM). Conversely, visible cracks were evident on uncoated hair shafts, when exposed to UV‐radiations. Also, the melanin‐coated hair samples indicated negligible alterations in disulfide linkages, free sulfhydryl group content, water retention index and swelling index on UV exposure, as compared to that of uncoated samples. Similarly, the mechanical strength of the uncoated hair fibers was far compromised by UV irradiation compared to that of melanin‐coated hair fibers. The observations of the present study postulate cuttlefish melanin as a potential photoprotective agent in hair‐care formulations, which is otherwise considered as a process discard from cephalopod processing industry.
The synergistic effect of irregular alumina and round plates boron nitride binary‐particle system on the thermal conductivity of epoxy composites
Authors: Wu Yincai , Lin Fenglong , Lin Xintu , Liu Yuejun , Song Lijun , Hao Xihai , Li Jinlei , Wang Shenglong 
Published: September 2021

AbstractAs the main encapsulation material, epoxy resin has an urgent need to obtain higher thermal conductivity. So how to improve the thermal conductivity of epoxy resin is very important. In this work, a novel strategy is proposed that the irregular alumina (i‐Al2O3) and the round plate boron nitride (h‐BN) are integrated into epoxy resin to enhance the thermal conductivity. When the total amount of filler is 40%, and the volume ratio of auxiliary filler h‐BN and the basic filler i‐Al2O3 is 6: 34，The thermal conductivity of the epoxy composites is significantly increased 709% higher than that of pure epoxy resin. The roles of the main filler i‐Al2O3 and the auxiliary filler h‐BN in epoxy composites system were investigated. A possible mechanism was established that the h‐BN connects i‐Al2O3 to generate the heat conduction network. The blending of irregular particles and round plate method proposed in this work is a new avenue, which meets the need of industrialized design and fabricating, making an achievement of obtaining a kind of epoxy composites with a high thermal conductivity and excellent comprehensive properties.
Selective C‐alkylation Between Alcohols Catalyzed by N‐Heterocyclic Carbene Molybdenum
Authors: Liu Jiahao , Li Weikang , Li Yinwu , Liu Yan , Ke Zhuofeng 
Published: September 2021

AbstractThe first implementation of a molybdenum complex with an easily accessible bis‐N‐heterocyclic carbene ligand to catalyze β‐alkylation of secondary alcohols via borrowing‐hydrogen (BH) strategy using alcohols as alkylating agents is reported. Remarkably high activity, excellent selectivity, and broad substrate scope compatibility with advantages of catalyst usage low to 0.5 mol%, a catalytic amount of NaOH as the base, and H2O as the by‐product are demonstrated in this green and step‐economical protocol. Mechanistic studies indicate a plausible outer‐sphere mechanism in which the alcohol dehydrogenation is the rate‐determining step.
Hydration of Alkynes to Ketones with an Efficient and Practical Polyoxomolybdate‐based Cobalt Catalyst
Authors: Xie Ya , Wang Jingjing , Wang Yunyun , Han Sheng , Yu Han 
Published: September 2021

AbstractHydration of alkynes to ketones is one of the most atom economical and universal methods for the synthesis of carbonyl compounds. However, the basic reaction usually requires organic ligand catalysts or harsh reaction conditions to insert oxygen into the C≡C bond. Here, we report an inorganic ligand supported cobalt (III) catalyst, (NH4)3[CoMo6O18(OH)6], which is supported by a central cobalt (III) mononucleus and a ring‐shaped pure inorganic ligand composed of six MoVIO6 octahedrons to avoid the disadvantages of expensive and unrecyclable organic ligand catalysts or noble metal catalysts. Under mild conditions, the cobalt (III) catalyst can be used for the hydration of alkynes to ketones. The catalyst is non‐toxic, green, and environment friendly. The catalyst can be recycled at least six times with high activity. According to control experiments, a reasonable mechanism is provided.
New Opportunity for Carbon‐Supported Ni‐based Electrocatalysts: Gas‐Phase CO2 Methanation
Authors: Gonçalves Liliana P. L. , Serov Alexey , McCool Geoffrey , Dicome Mikaela , Sousa Juliana P. S. , Soares O. Salomé G. P. , Bondarchuk Oleksandr , Petrovykh Dmitri Y. , Lebedev Oleg I. , Pereira M. Fernando R. , Kolen'ko Yury V. 
Published: September 2021

AbstractThe cost‐effectiveness and excellent performance of conductive‐carbon‐supported Ni‐based electrocatalysts make them attractive materials for hydrogen oxidation and evolution reactions. However, they were previously unused in gas‐phase hydrogenation reactions. In this work, we have expanded the applicability of commercially available advanced Ni/C, NiMo/C and NiRe/C materials from electrocatalysis to heterogeneous catalysis of CO2 methanation. Our catalytic testing efforts indicate that the monometallic Ni/C material demonstrates the best CO2 methanation properties, achieving an excellent CO2 conversion of 83 % at 400 °C with nearly complete selectivity to CH4 of 99.7 %, plus exhibiting intact performance during 90 h of time‐on‐stream testing. Such catalytic properties are among the highest reported to date among carbon‐supported Ni‐based methanation catalysts. Excellent performance of Ni/C stems from the good dispersion of the Ni nanoparticles over N‐containing carbon support material.
Pd‐Catalyzed Carbonylative Synthesis of 4H‐Benzo[d][1,3]Oxazin‐4‐Ones Using Benzene‐1,3,5‐Triyl Triformate as the CO Source
Authors: Zheng Yan , Dong Mengke , Qu Erdong , Bai Jin , Wu Xiao‐Feng , Li Wanfang 
Published: September 2021

AbstractA facile synthesis of 4H‐benzo[d][1,3]oxazin‐4‐one derivatives by Pd‐catalyzed carbonylative cross‐coupling between N‐(ortho‐bromoaryl)amides and benzene‐1,3,5‐triyl triformate (TFBen) was developed. This procedure does not require the toxic and flammable gas CO as the carbonyl source and tolerates a wide scope of functional groups. Remarkably, 4H‐benzo[d][1,3]oxazin‐4‐ones incorporated to natural products and drugs can be constructed by this method.
Comparison of a modified flow cytometry osmotic fragility test with the classical method for the diagnosis of hereditary spherocytosis
Authors: Shahal‐Zimra Yael , Nosgorodcky Yuval , Eshel Elizabeth , Rotem Zohar , Ross Liron , Pickholtz Itay , Rabizadeh Esther , Chezar Judith 
Published: September 2021

AbstractBackgroundHereditary spherocytosis (HS) is the most common inherited hemolytic anemia. The flow cytometric test using eosin‐5′maleimide (EMA) is a well‐established diagnostic method. However, in order to improve HS detection, it is recommended that EMA and an osmotic fragility test (OFT) both be performed. OFT is time consuming and labor intensive. We used a flow cytometric (FOFT) adaptation of the classical OFT reported by Yamamoto. We compare the FOFT to the classical OFT including practical data and propose options for simplifying this method.MethodsSuspected and known HS patients and controls were tested by the following methods: EMA, OFT, and FOFT including some modifications.ResultsThe FOFT method is robust and correlates to loss of red blood cells. OFT and FOFT gave similar results in healthy controls and four HS patients. Normal range for FOFT in 70 adults is shown and can be used as a reference value. Neonates should have their own normal range defined. Overnight sample incubation at 37°C did not add information to the FOFT results.ConclusionOur modified Yamomoto FOFT can replace the classic OFT as the addition to EMA for the diagnosis of HS. The use of flow cytometry in both these methods requires small sample volume, is reproducible, simpler, and produces results more rapidly.
Role of diabetes in stroke: Recent advances in pathophysiology and clinical management
Authors: Bradley Sian A. , Spring Kevin J. , Beran Roy G. , Chatzis Dimitrios , Killingsworth Murray C. , Bhaskar Sonu M. M. 
Published: September 2021

AbstractThe increasing prevalence of diabetes and stroke is a major global public health concern. Specifically, acute stroke patients, with pre‐existing diabetes, pose a clinical challenge. It is established that diabetes is associated with a worse prognosis after acute stroke and the various biological factors that mediate poor recovery profiles in diabetic patients is unknown. The level of association and impact of diabetes, in the setting of reperfusion therapy, is yet to be determined. This article presents a comprehensive overview of the current knowledge of the role of diabetes in stroke, therapeutic strategies for primary and secondary prevention of cardiovascular disease and/or stroke in diabetes, and various therapeutic considerations that may apply during pre‐stroke, acute, sub‐acute and post‐stroke stages. The early diagnosis of diabetes as a comorbidity for stroke, as well as tailored post‐stroke management of diabetes, is pivotal to our efforts to limit the burden. Increasing awareness and involvement of neurologists in the management of diabetes and other cardiovascular risk factors is desirable towards improving stroke prevention and efficacy of reperfusion therapy in acute stroke patients with diabetes.
Lessons learned developing and testing family‐based interoceptive exposure for adolescents with low‐weight eating disorders
Authors: Hildebrandt Tom , Peyser Deena , Sysko Robyn 
Published: September 2021

AbstractBackgroundAnorexia nervosa (AN) usually develops in early adolescence and is characterized by high rates of morbidity and mortality. Family‐based therapy (FBT) is the leading evidence‐based treatment for adolescents with AN, but not all patients experience sufficient improvement. The purpose of this manuscript is to describe the development and subsequent experience with a Family‐Based Interoceptive Exposure (FBT‐IE) for adolescents with a broader form of low‐weight eating disorders.MethodsThe novel IE‐based behavioral intervention is a six‐session family‐based treatment module designed to directly target and modify disgust by altering the prefrontal regulation of the insula response to aversive stimuli by decreasing visceral sensitivity (e.g., bloating). Each session teaches a new skill regarding tolerating distress to visceral sensations associated with disgust and an in‐vivo “IE exercise,” in which the family is provided with a meal replacement shake of unknown content and caloric density.ResultsIn this novel treatment, the patient learns to tolerate disgust in the context of a challenging food stimulus as a way to increase consumption of restricted foods outside of session.ConclusionWe discuss successes and challenges executing this treatment with patients with low‐weight eating disorders and propose future directions for the intervention.
Nest concealment is associated with reproductive traits across sympatric bird species
Authors: Liu Jinlong , Yan Han , Li Guopan , Li Shaobin 
Published: September 2021

AbstractNest‐site characteristics are thought to play an important role in reproductive performance in birds (e.g., influencing reproductive success and predation risk). Nest‐site characteristics such as concealment may be particularly critical at high elevation where nests are exposed to challenging environmental conditions. In this study, we conducted both conventional and phylogenetically controlled analyses to investigate whether nest concealment affected several reproductive traits across 21 sympatric bird species living on Tibet Plateau (3,400 m altitude). Qualitatively equivalent results were reached in analyses, regardless of phylogenetic controls. We found that clutch size, incubation period, nestling period, and nest success were strongly and positively associated with nest concealment across species. Our study addressed such a high‐elevation bird community that is lacking in the previous studies. This study adds to theory that while there are a few exceptions, overall evidence supports a positive effect of nest concealment on reproductive performance across coexisting alpine species.
Six central questions about biological invasions to which NEON data science is poised to contribute
Authors: Gill Nathan S. , Mahood Adam L. , Meier Courtney L. , Muthukrishnan Ranjan , Nagy R. Chelsea , Stricker Eva , Duffy Katharyn A. , Petri Laís , Morisette Jeffrey T. 
Published: September 2021

AbstractBiological invasions are a leading cause of rapid ecological change and often present a significant financial burden. As a vibrant discipline, invasion biology has made important strides in identifying, mapping, and beginning to manage invasions, but questions remain surrounding the mechanisms by which invasive species spread and the impacts they bring about. Frequent, multiscalar ecological monitoring such as that provided through the National Ecological Observatory Network (NEON) can be an important tool for addressing some of these questions. We articulate a set of major outstanding questions in invasion biology, consider how NEON data science is positioned to contribute to addressing these questions, and provide suggestions to help equip a growing contingent of NEON data users in solving invasion biology problems. We demonstrate these ideas through four case studies examining the mechanisms of plant invasions in the U.S. Intermountain West. In Case Study I, we evaluate the relationships between native species richness, non‐native species richness, and probability of invasion across scales. In Case Studies II and III, we explore the relationship between environmental factors and non‐native species presence to understand invasion mechanisms. Case Study IV outlines a method for improving the ability to distinguish invasive plants from native vegetation in remotely sensed data by leveraging temporal patterns of phenology. There are many novel elements in the NEON sampling design that make it uniquely poised to shed light on the mechanisms that can help us understand invasibility, prediction, and progression, as well as on the variability, longevity, and interactions of multiple invasive species’ impacts. Thus, knowledge gained through analysis of NEON data is expected to inform sound decision‐making in unique ways for managers of systems experiencing biological invasions.
Ecometabolomics of plant–herbivore and plant–fungi interactions: a synthesis study
Authors: Sardans Jordi , Gargallo‐Garriga Albert , Urban Otmar , Klem Karel , Holub Petr , Janssens Ivan A. , Walker Tom W. N. , Pesqueda Argus , Peñuelas Josep 
Published: September 2021

AbstractThe functional adaptive responses of higher plants to biotic interactions with herbivores and fungi have long been topics of research. One constraint to obtaining a comprehensive understanding of the most general plant responses, however, has been the difficulty of studying all plant functional shifts simultaneously due to analytical limitations. Now this is possible with the advent of metabolomics. Using 151 records from the WEB of SCIENCE database, we have analyzed the development and application of metabolomic profiles to ecological studies in the last two decades. We have used meta‐analysis and pathway enrichment analyses to assess the whole set of constitutive and inducible defenses. Constitutive defenses against herbivores were mainly based on a significant high level of the metabolism of several amino acids with parallel increases in the concentrations of flavones (phenolics) and saponins (glycosides). Inducible defenses, though, were mainly based on the increases in concentration of methyl‐ketone, pantothenate, and Coenzyme A. Butyrate metabolism and the mitochondrial electron‐transport chain were upregulated, in agreement with previous reports that herbivory‐activated plant chemical defenses were mainly based on jasmonic acid, salicylic acid, and ethylene‐associated pathways. The metabolic responses/acclimations to pathogenic fungi were mainly linked with increases in aspartate and pyruvate metabolism, the transfer of acetyl groups within mitochondria, and the upregulation of branched‐chain amino acids degradation pathways. These responses/acclimations were accompanied by higher concentrations of the most important groups of secondary metabolites such as phenolics (anthocyanins, flavonoids), quinones, alkaloids, terpenoids, and polyamines and other compounds related to antistress mechanisms such as proline. The leaves of mycorrhized plants accumulated nucleotide sugars, sphingolipids, and methylhistidine. These responses were associated with maintaining the integrity of plant cell membranes under fungal hypha penetration. The responses were accompanied by increases in the concentrations of phenolics, blumenols, and alkaloids and decreases in the concentrations of polyamines, consistent with the mycorrhizal inhibition of polyamines. This summary provides a clear synthesis of the most successful plant strategies selected after millions of years of evolution and will be a very promising tool for the management of crops and ecosystems and for selecting the main lines in breeding studies for future research.
One‐Pot Synthesis of Pyrrolo[1,2‐f]phenanthridines From 1‐Arylpyrroles via Successive Palladium‐Catalyzed Direct Arylations
Authors: Zhang Jian , Shi Xinzhe , Doucet Henri 
Published: September 2021

AbstractA Pd‐catalyzed annulative π‐extension reaction of 1‐arylpyrroles using 1,2‐dihalobenzenes as the coupling partners was investigated. The higher reactivity of pyrrole C2−H bond compared to C−H bonds of the aryl unit of 1‐arylpyrroles allows selective synthesis of pyrrolo[1,2‐f]phenanthridines via successive palladium‐catalyzed direct intermolecular followed by intramolecular direct arylation steps. From 1‐bromo‐2‐iodobenzenes bearing substituents at C4‐ or C5‐positions and ortho‐, meta‐ or para‐substituted 1‐arylpyrroles, the access to pyrrolo[1,2‐f]phenanthridines containing substituents at C5, C6, C7, C8, C10 and/or C11 positions is possible.
RNA Hydrolysis by Heterocyclic Amidines and Guanidines: Parameters Affecting Reactivity
Authors: Danneberg Friederike , Westemeier Hauke , Horx Philip , Zellmann Felix , Dörr Kathrin , Kalden Elisabeth , Zeiger Mirco , Akpinar Abdullah , Berger Robert , Göbel Michael W. 
Published: September 2021

Abstract2‐Aminobenzimidazole 10, although a weak catalyst in the monomeric state, is a successful building block for effective artificial ribonucleases. In an effort to identify new building blocks with improved catalytic potential, RNA cleavage by a variety of heterocyclic amidines and guanidines has been studied. In addition to pKa values and steric effects, the energy difference between tautomeric forms seems to be another important parameter for catalysis. This information is available from quantum chemical calculations on higher levels, but semiempirical methods are sufficient to get a first estimate. According to this assumption, imidazoimidazol 18, characterized by isoenergetic tautomeric forms, is superior to 2‐aminoimidazol 6, the best candidate among the simple compounds. By far the largest effects are seen with 2‐aminoperimidine 24, which rapidly cleaves RNA even in the micromolar concentration range. The impressive reactivity, however, is related to a tendency of compound 24 to form polycationic aggregates which are the actual catalysts.
Investigating the Individual Importance of the Pam2Cys Ester Motifs on TLR2 Activity
Authors: Lu Benjamin L. , Li Freda F. , Kelch Inken D. , Williams Geoffrey M. , Dunbar P. Rod , Brimble Margaret A. 
Published: September 2021

AbstractTLR2 agonists are at the forefront of vaccine research for a plethora of diseases, in particular they offer a promising tool for the treatment of cancer. A detailed knowledge of their structure–activity relationship informs the methodical design of vaccine constructs that include TLR2 agonists. Herein we report the design, synthesis, and biological evaluation of analogues of the TLR2 agonist Pam2Cys to further probe structure–activity relationships. These analogues replace one or other of the two ester groups with ether functionalities to elucidate the role of the carbonyls on TLR2 activity. Through this we demonstrate that the C3 ester carbonyl is dispensable, but the C2 carbonyl is essential for activity.
A direction splitting scheme for Navier–Stokes–Boussinesq system in spherical shell geometries
Authors: Takhirov Aziz , Frolov Roman , Minev Peter 
Published: September 2021

AbstractThis article introduces a second‐order direction splitting method for solving the incompressible Navier–Stokes–Boussinesq system in a spherical shell region. The equations are solved on overset Yin–Yang grids, combined with spherical coordinate transforms. This approach allows to avoid the singularities at the poles and keeps the grid size relatively uniform. The downside is that the spherical shell is subdivided into two equally sized, overlapping subdomains that requires the use of Schwarz‐type iterations. The temporal second‐order accuracy is achieved via an artificial compressibility scheme with bootstrapping. The spatial discretization is based on second‐order finite differences on the Marker‐And‐Cell stencil. The entire scheme is implemented in parallel using a domain decomposition iteration and a direction splitting approach for the local solves. The stability, accuracy, and weak scalability of the method is verified on a manufactured solution of the Navier–Stokes–Boussinesq system while its practicality is demonstrated on the natural convection problem in the gap between two concentric spheres.
“Am I safe?”
Authors: Vanderford Paula 
Published: September 2021

AbstractJohn's mother had insisted that no health care providers tell him he was dying. He was fourteen, with metastases in his lungs, and I was in the position of being the doctor who would extubate him to bilevel positive airway pressure with the goals of providing comfort and getting him home. He would not be reintubated if the BIPAP failed. It was unclear what John knew or understood. Did he know that the experimental treatment was not working and that he was dying? He clearly wanted the endotracheal tube to be removed. It was unclear whether he understood that this action might result in him dying more quickly.