bluuebunny/crossref_metadata_2025_split huggingface dataset:
Modeling and Understanding the Compact Performance of h‐BN Dual‐Gated ReS2 Transistor
Authors: Lee Kookjin , Choi Junhee , Kaczer Ben , Grill Alexander , Lee Jae Woo , Van Beek Simon , Bury Erik , Diaz‐Fortuny Javier , Chasin Adrian , Lee Jaewoo , Chun Jungu , Shin Dong Hoon , Na Junhong , Cho Hyeran , Lee Sang Wook , Kim Gyu‐Tae 
Published: April 2021

AbstractIn this study, high‐performance few‐layered ReS2 field‐effect transistors (FETs), fabricated with hexagonal boron nitride (h‐BN) as top/bottom dual gate dielectrics, are presented. The performance of h‐BN dual gated ReS2 FET having a trade‐off of performance parameters is optimized using a compact model from analytical choice maps, which consists of three regions with different electrical characteristics. The bottom h‐BN dielectric has almost no defects and provides a physical distance between the traps in the SiO2 and the carriers in the ReS2 channel. Using a compact analyzing model and structural advantages, an excellent and optimized performance is introduced consisting of h‐BN dual‐gated ReS2 with a high mobility of 46.1 cm2 V−1 s−1, a high current on/off ratio of ≈106, a subthreshold swing of 2.7 V dec−1, and a low effective interface trap density (Nt,eff) of 7.85 × 1010 cm−2 eV−1 at a small operating voltage (<3 V). These phenomena are demonstrated through not only a fundamental current–voltage analysis, but also technology computer aided design simulations, time‐dependent current, and low‐frequency noise analysis. In addition, a simple method is introduced to extract the interlayer resistance of ReS2 channel through Y‐function method as a function of constant top gate bias.
Conferring Ti‐Based MOFs with Defects for Enhanced Sonodynamic Cancer Therapy
Authors: Liang Shuang , Xiao Xiao , Bai Lixin , Liu Bin , Yuan Meng , Ma Ping'an , Pang Maolin , Cheng Ziyong , Lin Jun 
Published: April 2021

AbstractThe development of highly efficient, multifunctional, and biocompatible sonosensitizer is still a priority for current sonodynamic therapy (SDT). Herein, a defect‐rich Ti‐based metal–organic framework (MOF) (D‐MOF(Ti)) with greatly improved sonosensitizing effect is simply constructed and used for enhanced SDT. Compared with the commonly used sonosensitizer TiO2, D‐MOF(Ti) results in a superior reactive oxygen species (ROS) yield under ultrasound (US) irradiation due to its narrow bandgap, which principally improves the US‐triggered electron–hole separation. Meanwhile, due to the existence of Ti3+ ions, D‐MOF(Ti) also exhibits a high level of Fenton‐like activity to enable chemodynamic therapy. Particularly, US as the excitation source of SDT can simultaneously enhance the Fenton‐like reaction to achieve remarkably synergistic outcomes for oncotherapy. More importantly, D‐MOF(Ti) can be degraded and metabolized out of the body after completion of its therapeutic functions without off‐target toxicity. Overall, this work identifies a novel Ti‐familial sonosensitizer harboring great potential for synergistic sonodynamic and chemodynamic cancer therapy.
Does seafarers’ limited access to health care increase risk for community‐acquired pneumonia requiring hospital care? A longitudinal register‐based analysis
Authors: Herttua Kimmo , Vork Jan , Paljarvi Tapio 
Published: April 2021

AbstractBackgroundLimited access to medical care can be considered as an occupational risk of seafaring and it may predispose to developing community‐acquired pneumonia (CAP) requiring hospital care. We sought to investigate the risk for CAP and other lower respiratory tract infections (LRTI) requiring hospital care among seafarers. We examined the length of hospital stay (LOS) as a proxy for severity of illness.MethodsThe study population in this panel data analysis were all seafarers and a 20% random sample of economically active individuals aged 18–65 years who were residing in Denmark in 1997–2016, constituting more than 11 million person‐years of follow‐up. Annually‐registered socio‐demographic and work characteristics were linked to data on cause of hospital admissions. We used fixed‐effects and zero‐truncated Poisson regression to estimate the rate ratios of hospitalization for CAP and other LRTI, and compared LOS across the two populations.ResultsThe adjusted incident rate ratio (IRR) for CAP in seafarers compared to the economically active population was 1.42 (95% confidence interval [CI]: 1.15–1.77), whereas the IRR was 0.73 (95% CI: 0.38–1.42) for other LRTI. For LOS, the IRRs for CAP and other LRTI in seafarers were 1.08 (95% CI: 1.04–1.12) and 0.92 (95% CI: 0.83–1.01), respectively.ConclusionsOur findings indicate that seafaring was associated with an increased risk for CAP requiring hospital care. Limited access to health care may be an important contributing factor.
Divergent Total Synthesis of (±)‐Mahanine and Other Carbazole Alkaloids
Authors: Polley Arghya , Varalaxmi Kasarla , Nandi Arijit , Jana Ranjan 
Published: April 2021

AbstractWe represent here, a divergent approach for the total synthesis of (±)‐Mahanine and twelve other naturally occurring carbazole alkaloids. Remarkably, we have utilized a simplified scalable Suzuki coupling for C−C bond formation and a metal‐free C−N coupling sequence to synthesize the functionalized carbazole scaffold from a single intermediate. Subsequently, either functional group manipulations or late‐stage pyran ring annulation furnished a library of 13 carbazole alkaloids mostly isolated from a traditional medicinal plant Murraya koenigii. The construction of carbazole moiety at the initial‐stage followed by late‐stage pyran annulation under mild condition overcomes the decomposition problem of pyran‐ring under acidic or other harsh reaction conditions.
Replication study of plasma proteins relating to Alzheimer's pathology
Authors: Shi Liu , Winchester Laura M. , Westwood Sarah , Baird Alison L. , Anand Sneha N. , Buckley Noel J , Hye Abdul , Ashton Nicholas J. , Bos Isabelle , Vos Stephanie J. B. , Kate Mara ten , Scheltens Philip , Teunissen Charlotte E. , Vandenberghe Rik , Gabel Silvy , Meersmans Karen , Engelborghs Sebastiaan , De Roeck Ellen E. , Sleegers Kristel , Frisoni Giovanni B. , Blin Olivier , Richardson Jill C. , Bordet Régis , Molinuevo José L. , Rami Lorena , Wallin Anders , Kettunen Petronella , Tsolaki Magda , Verhey Frans , Lléo Alberto , Sala Isabel , Popp Julius , Peyratout Gwendoline , Martinez‐Lage Pablo , Tainta Mikel , Johannsen Peter , Freund‐Levi Yvonne , Frölich Lutz , Dobricic Valerija , Legido‐Quigley Cristina , Barkhof Frederik , Andreasson Ulf , Blennow Kaj , Zetterberg Henrik , Streffer Johannes , Lill Christina M. , Bertram Lars , Visser Pieter Jelle , Kolb Hartmuth C. , Narayan Vaibhav A. , Lovestone Simon , Nevado‐Holgado Alejo J. 
Published: April 2021

AbstractIntroductionThis study sought to discover and replicate plasma proteomic biomarkers relating to Alzheimer's disease (AD) including both the “ATN” (amyloid/tau/neurodegeneration) diagnostic framework and clinical diagnosis.MethodsPlasma proteins from 972 subjects (372 controls, 409 mild cognitive impairment [MCI], and 191 AD) were measured using both SOMAscan and targeted assays, including 4001 and 25 proteins, respectively.ResultsProtein co‐expression network analysis of SOMAscan data revealed the relation between proteins and “N” varied across different neurodegeneration markers, indicating that the ATN variants are not interchangeable. Using hub proteins, age, and apolipoprotein E ε4 genotype discriminated AD from controls with an area under the curve (AUC) of 0.81 and MCI convertors from non‐convertors with an AUC of 0.74. Targeted assays replicated the relation of four proteins with the ATN framework and clinical diagnosis.DiscussionOur study suggests that blood proteins can predict the presence of AD pathology as measured in the ATN framework as well as clinical diagnosis.
Synthesis and characterization of novel tricyanofuran hydrazone probe: solvatochromism, density‐functional theory calculation and selective fluorescence, and colorimetric determination of iron (III)
Authors: Al‐Azmi Amal , John Elizabeth 
Published: April 2021

AbstractA tricyanofuran hydrazone (TCFH) spectroscopic probe was produced to visually recognize Fe(III) ions in aqueous environments. The synthesis was started by reacting tricyanofuran with 4‐aminophenol diazonium chloride. All the synthesized compounds were characterized by spectroscopic analyses. TCFH showed distinctive solvatochromic behaviour in various organic polar solvents due to intramolecular charge transfer. Its behaviour towards sensing Fe(III) was studied using ultraviolet–visible spectrophotometry. The sensing behaviours of the proposed probe for other metal ions, namely Co(II), Cr(III), Mg(II), Pb(II), Cd(II), Ba(II), Hg(II), Mn(II), Ni(II), Cu(II), Zn(II), Ca(II), Al(III), Na(I) and K(I), were also investigated, but no spectral changes were observed, indicating the probe's potential use as a highly selective and Fe(III)‐sensitive colorimetric and fluorescent chemical sensor. The TCFH probe using EtOH/H2O (5:1; v/v) served as a colorimetric and fluorescent chemosensor for identification of Fe(III) by the naked eye owing to both its high sensitivity and selectivity towards Fe(III) compared with the other examined metal ions. The proposed TCFH probe can therefore be utilized as an effective spectroscopic sensor for Fe(III). Both colorimetric and fluorescence recognition of the analyte depended on the concentration of Fe(III) ions and was accomplished at a pH of 7. A rapid colour change from yellow to red occurred when an aqueous solution of Fe(III) ions was added. The intensity of the colour increased at higher Fe(III) concentrations. Cyclic voltammetry measurements in the dimethylformamide solvent indicated a nonreversible redox potential. This study also explained the possible mechanisms for both solvatochromism and the detection of Fe(III) through TCFH–Fe(III) complex formation. The binding constant of the generated TCFH–Fe(III) complex was explored. Computational modelling was conducted to explain the deprotonation‐triggered changes that occur in the photophysical properties of TCFH dyes.
SAXS structure of homodimeric oxyHemoglobin III from bivalve Lucina pectinata
Authors: Marchany‐Rivera Darya , Estremera‐Andújar Rafael A. , Nieves‐Marrero Carlos , Ruiz‐Martínez Carlos R. , Bauer William , López‐Garriga Juan 
Published: April 2021

AbstractHemoglobin III (HbIII) is one of the two oxygen reactive hemoproteins present in the bivalve, Lucina pectinata. The clam inhabits a sulfur‐rich environment and HbIII is the only hemoprotein present in the system which does not yet have a structure described elsewhere. It is known that HbIII exists as a heterodimer with hemoglobin II (HbII) to generate the stable Oxy(HbII‐HbIII) complex but it remains unknown if HbIII can form a homodimeric species. Here, a new chromatographic methodology to separate OxyHbIII from the HbII‐HbIII dimer has been developed, employing a fast performance liquid chromatography and ionic exchange chromatography column. The nature of OxyHbIII in solution at concentrations from 1.6 mg/mL to 20.4 mg/mL was studied using small angle X‐ray scattering (SAXS). The results show that at all concentrations, the Oxy(HbIII‐HbIII) dimer dominates in solution. However, as the concentration increases to nonphysiological values, 20.4 mg/mL, HbIII forms a 30% tetrameric fraction. Thus, there is a direct relationship between the Oxy(HbIII‐HbIII) oligomeric form and hemoglobin concentration. We suggest it is likely that the OxyHbIII dimer contributes to active oxygen transport in tissues of L pectinata, where the Oxy(HbII‐HbIII) complex is not present.
Preschoolers' request behaviour and family conflict: The role of family communication and advertising mediation styles
Authors: Watkins Leah , Robertson Kirsten , Aitken Rob 
Published: April 2021

AbstractManaging pre‐school children's purchase requests, and dealing with the conflict that often arises when they are denied, can be a major challenge for parents as they negotiate their children's growing brand exposure and their socialisation as consumers. This study focuses on the communication and mediation styles adopted by parents of pre‐school children to understand the relationship with children's brand exposure, request behaviour and family conflict. The study employed a mixed methods interview approach with 73 parent/child dyads, children participated in one‐on‐one activities with the interviewer, while parents answered closed and open ended survey questions. Results suggest that socio‐oriented communication styles (stressing obedience and parental control), and restricting advertising exposure, may reduce children's brand exposure and frequency of purchase requests. However, a focus on actively managed advertising exposure, and engaging children in open and critical discussion (concept‐oriented communication), are the most important variables in reducing family conflict. The study contributes to our understanding of successful parental consumer socialisation styles by examining outcomes for children in the perceptual stage of consumer development, and the strategies likely to lead to their development as competent consumers. The paper concludes with suggestions for resources to support active mediation and communication styles for families.
The Efficient K Ion Storage of M2P2O7/C (M=Fe, Co, Ni) Anode Derived from Organic‐Inorganic Phosphate Precursors
Authors: Zhang Yibo , Zheng Yuying , Geng Hongbo , Yang Yang , Ye Minghui , Zhang Yufei , Chao Li Cheng 
Published: April 2021

AbstractMetal phosphates have been widely explored in lithium ion batteries and sodium ion batteries owing to high theoretical capacities, mild toxicity and low cost. However, their potassium ion battery applications are less reported due to the limited conductivity and the slow diffusion kinetics. Considering these drawbacks, novel structured M2P2O7/C (M=Fe, Co, Ni) nanoflake composites are prepared through an organic‐phosphors precursor‐assisted solvothermal method and a subsequent high temperature annealing process. The designed Co2P2O7/C composite exhibits the highest rate capacity with 502 mAh g−1 at 0.1 A g−1 and good cyclability for 900 cycles at 1 A g−1 and 2 A g−1 when compared with Ni and Fe based composites. The superior electrochemical performance can be attributed to their unique nanoparticle‐assembled nanoflake structure, which can afford enough active sites for K+ intercalation. In addition, the robust pyrophosphate crystal structure and the in situ formed carbon composition also have positive effects on enhancing the long‐term cycling performance and the electrode's conductivity. Finally, this organic‐phosphors precursor induced simple approach can be applied for easy fabrication of other pyrophosphate/carbon hybrids as advanced electrodes.
Rational Construction of a N, F Co‐doped Mesoporous Cobalt Phosphate with Rich‐Oxygen Vacancies for Oxygen Evolution Reaction and Supercapacitors
Authors: Pan Dong‐Sheng , Guo Zheng‐Han , Li Jin‐Kun , Huang Sai , Zhou Ling‐Li , Song Jun‐Ling 
Published: April 2021

AbstractTransition‐metal phosphates have been widely applied as promising candidates for electrochemical energy storage and conversion. In this study, we report a simple method to prepare a N, F co‐doped mesoporous cobalt phosphate with rich‐oxygen vacancies by in‐situ pyrolysis of a Co‐phosphate precursor with NH4+ cations and F− anions. Due to this heteroatom doping, it could achieve a current density of 10 mA/cm2 at lower overpotential of 276 mV and smaller Tafel slope of 57.11 mV dec−1 on glassy carbon. Moreover, it could keep 92 % of initial current density for 35 h, indicating it has an excellent stability and durability. Furthermore, the optimal material applied in supercapacitor displays specific capacitance of 206.3 F g−1 at 1 A ⋅ g−1 and maintains cycling stability with 80 % after 3000 cycles. The excellent electrochemical properties should be attributed to N, F co‐doping into this Co‐based phosphate, which effectively modulates its electronic structure. In addition, its amorphous structure provides more active sites; moreover, its mesoporous structure should be beneficial to mass transfer and electrolyte diffusion.
Glycerol as a Substrate and Inactivator of Coenzyme B12‐Dependent Diol Dehydratase
Authors: Bilić Luka , Barić Danijela , Sandala Gregory M. , Smith David Mathew , Kovačević Borislav 
Published: April 2021

AbstractDiol dehydratase, dependent on coenzyme B12 (B12‐dDDH), displays a peculiar feature of being inactivated by its native substrate glycerol (GOL). Surprisingly, the isofunctional enzyme, B12‐independent glycerol dehydratase (B12‐iGDH), does not undergo suicide inactivation by GOL. Herein we present a series of QM/MM and MD calculations aimed at understanding the mechanisms of substrate‐induced suicide inactivation in B12‐dDDH and that of resistance of B12‐iGDH to inactivation. We show that the first step in the enzymatic transformation of GOL, hydrogen abstraction, can occur from both ends of the substrate (either C1 or C3 of GOL). Whereas C1 abstraction in both enzymes leads to product formation, C3 abstraction in B12‐dDDH results in the formation of a low energy radical intermediate, which is effectively trapped within a deep well on the potential energy surface. The long lifetime of this radical intermediate likely enables its side reactions, leading to inactivation. In B12‐iGDH, by comparison, C3 abstraction is an endothermic step; consequently, the resultant radical intermediate is not of low energy, and the reverse process of reforming the reactant is possible.
Mechanochemical Formation, Solution Rearrangements, and Catalytic Behavior of a Polymorphic Ca/K Allyl Complex
Authors: Koby Ross F. , Doerr Alicia M. , Rightmire Nicholas R. , Schley Nathan D. , Brennessel William W. , Long Brian K. , Hanusa Timothy P. 
Published: April 2021

AbstractWithout solvents present, the often far‐from‐equilibrium environment in a mechanochemically driven synthesis can generate high‐energy, non‐stoichiometric products not observed from the same ratio of reagents used in solution. Ball milling 2 equiv. K[A’] (A’=[1,3‐(SiMe3)2C3H3]−) with CaI2 yields a non‐stoichiometric calciate, K[CaA’3], which initially forms a structure (1) likely containing a mixture of pi‐ and sigma‐bound allyl ligands. Dissolved in arenes, the compound rearranges over the course of several days to a structure (2) with only η3‐bound allyl ligands, and that can be crystallized as a coordination polymer. If dissolved in alkanes, however, the rearrangement of 1 to 2 occurs within minutes. The structures of 1 and 2 have been modeled with DFT calculations, and 2 initiates the anionic polymerization of methyl methacrylate and isoprene; for the latter, under the mildest conditions yet reported for a heavy Group 2 species (one‐atm pressure and room temperature).
Polydopamine‐Encapsulated Dendritic Organosilica Nanoparticles as Amphiphilic Platforms for Highly Efficient Heterogeneous Catalysis in Water
Authors: Liu Yunting , Wang Zihan , Guo Na , Liu Pengbo , Liu Guanhua , Gao Jing , Zhang Lei , Jiang Yanjun 
Published: April 2021

Main observation and conclusionAqueous heterogeneous catalysis is a green, sustainable catalytic process that attracts increasing attention, but it often suffers from poor mass transfer, substrate adsorption and catalyst dispersion. Herein, we synthesized a type of amphiphilic core‐shell catalysts with a hydrophilic polydopamine (PDA) shell and a hydrophobic dendritic organosilica nanoparticle (DON) core for heterogeneous catalysis in water. The hydrophilic shell allowed the catalyst dispersing well in water, and the hydrophobic core facilitated the absorption of organic reactants. The hierarchical core‐shell structure facilitated rational arrangement of the location of catalytic species to match the reaction sequence. The obtained metal, enzyme and metal‐enzyme amphiphilic catalysts demonstrated improved stability, selectivity and activity in aqueous reactions, including Pd‐catalyzed cross‐couplings (Suzuki, Liebeskind‐Srogl, Heck and Sonogashira), enzymatic enantioselective reduction, chemoenzymatic cascade synthesis of chiral compounds and chemoenzymatic cascade degradation of organophosphates. The amphiphilic catalysts could be easily in situ recovered, and their high catalytic performance was sustained for five cycles.
Analysis and review of main characteristics of Colpitts oscillators
Authors: Hemmati Mohammad Jafar , Dehghani Rasoul 
Published: April 2021

SummaryIn this review, different topologies of CMOS Colpitts oscillators including single‐ended and differential configurations are studied, and the main specifications of them are presented. The studied LC tank Colpitts oscillators operating at gigahertz frequencies are categorized in several main structures to have more insight into their comparison. Also, the main characteristics of the Colpitts voltage‐controlled oscillators (VCOs) are compared and analyzed according to their configurations and calculated results of their transconductances. Besides, the Colpitts quadrature voltage‐controlled oscillators (QVCOs) realized by the mentioned VCOs are studied and categorized. Also, the various coupling techniques adopted in each QVCO to generate output signals with 90° phase differences are highlighted.
Phase‐field formulation of a fictitious domain method for particulate flows interacting with complex and evolving geometries
Authors: Reder Martin , Schneider Daniel , Wang Fei , Daubner Simon , Nestler Britta 
Published: April 2021

AbstractA distributed Lagrange multiplier/fictitious domain method in a phase‐field formulation for the simulation of rigid bodies in incompressible fluid flow is presented. The phase‐field method yields an implicit representation of geometries and thus rigid body particulate flows within arbitrary geometries can be simulated based on a fixed Cartesian grid. Therefore, a phase‐field based collision model is introduced in order to address contact of particles with arbitrary solid structures as boundaries. In addition, grain growth within the boundary geometry can be considered leading to changes in its shape during the simulation. The method is validated on benchmark problems and a convergence study is performed. Multiple numerical experiments are carried out in order to show the methods' capability to simulate problems with differently shaped rigid bodies and particulate flows involving complex boundary geometries like foam structures.