bluuebunny/crossref_metadata_2025_split huggingface dataset:
A CFD‐based manifold design methodology for large‐scale PEM fuel cell stacks
Authors: Pan Weitong , Tang Longfei , Gao Yunfei , Ding Lu , Dai Zhenghua , Chen Xueli , Wang Fuchen 
Published: September 2024

AbstractThe flow distribution issue is of significance to the fuel cell stack performance and durability, which herein is studied from a theoretical and practical level. The manifold flow fundamentals are clarified and the pressure‐reconstruction‐based principle to regulate flow distribution is revealed. The prerequisite and corequisite lie in the ratio of pressure drop between headers and the entire manifold, and the pressure recovery in the inlet header. Accordingly, a step‐by‐step manifold design methodology is proposed and further quantified by detailed and organized simulations. A desirable effect on flow uniformity is validated in large‐scale stacks consisting of 300 and 400 cells, and the values of flow uniformity index represented by coefficient of variation (CV) are 3.32% and 2.95%, respectively. Moreover, a novel wedge‐shaped layout of the intake header is proposed for further optimization. The corresponding CV values have notably declined to 1.36% and 1.29%, nearly 60% lower than the conventional rectangular counterparts.
Bilateral Perisylvian Polymicrogyria, Intellectual Disability and Nephronophthisis Associated With Compound Heterozygous Pathogenic Variants in the CEP83 Gene
Authors: Parrini Elena , Balestrini Simona , Rutigliano Domenico , Ricci Maria Luisa , Mei Davide , Guerrini Renzo 
Published: September 2024

ABSTRACTThe centrosomal protein 83 (CEP83) is a centriolar protein involved in primary cilium assembly, an early and critical step in ciliogenesis. Bi‐allelic pathogenic variants in the CEP83 gene have been associated with infantile nephronophthisis and, in a few patients, retinitis pigmentosa. We describe a 5‐year‐old boy with bilateral perisylvian polymicrogyria, intellectual disability, and nephronophthisis in whom, using exome sequencing, we identified the c.1052T>G p.(Leu351*) stopgain variant inherited from the father and the c.2024T>C p.(Leu675Pro) missense variant inherited from the mother, in a compound heterozygous pattern. Polymicrogyria or, in general, malformations of cortical development had not been previously observed in patients with pathogenic CEP83 variants. However, defects in CEP83 can affect the formation and function of cilia or centrosomal structures, resulting in a polymicrogyric pattern overlapping with that associated with pathogenic variants affecting other genes coding for centrosomal components. This observation expands the spectrum of phenotypes associated with the CEP83 gene and adds it to the list of genes associated with bilateral perisylvian polymicrogyria.
Photo‐Induced Sulfonylation/Trifluoromethylation‐Peroxidation of Alkenes via EnT‐Mediated N−S Bond Homolysis of N‐Sulfonyl Ketimines
Authors: Feng Yuting , Lv Leiyang , Li Zhiping 
Published: September 2024

AbstractPhotocatalytic sulfonylation/trifluoromethylation‐peroxidation of alkenes with N‐sulfonyl ketimines and tert‐butyl hydroperoxide is reported. The transformation is initiated by the EnT‐driven homolytic S−N bond cleavage of N‐sulfonyl ketimines. The sulfonyl‐peroxides were obtained when alkyl sulfonyl radicals were captured by alkene via sequential C−S and C−O bond formation, while a thermodynamically favored release of SO2 from trifluoromethane sulfonyl radical generated CF3 radical and afforded the trifluoromethyl‐peroxides.
Enhanced Interfacial Modification by Ordered Discotic Liquid Crystals for Thermotolerance Perovskite Solar Cells
Authors: Ma Yabin , Chen Ran , Tao Yiran , Zhang Lu , Xu Di , Wang Hongyan , Zhao Qing , You Jiaxue , Jen Alex K. Y. , Liu Shengzhong 
Published: September 2024

AbstractTraditionally used phenylethylamine iodide (PEAI) and its derivatives, such as ortho‐fluorine o‐F‐PEAI, in interfacial modification, are beneficial for perovskite solar cell (PSC) efficiency but vulnerable to heat stability above 85 °C due to ion migration. To address this issue, we propose a composite interface modification layer incorporating the discotic liquid crystal 2,3,6,7,10,11‐hexa(pentoxy)triphenylene (HAT5) into o‐F‐PEAI. The triphenyl core in HAT5 promotes π–π stacking self‐assembly and enhances its interaction with o‐F‐PEAI, forming an oriented columnar phase that improves hole extraction along the one‐dimensional direction. HAT5 repairs structural defects in the interfacial layer and retains the layered structure to inhibit ion migration under heating. Ultimately, our approach increases the efficiency of solar cells from 23.36 % to 25.02 %. The thermal stability of the devices retains 80.1 % of their initial efficiency after aging at 85 °C for 1008 hours without encapsulation. Moreover, the optimized PSCs maintained 82.4 % of the initial efficiency after aging under one sunlight exposure for 1008 hours. This work provides a simple yet effective strategy using composite materials for interface modification to enhance the thermal and light stability of semiconductor devices.
Multifunctional Interface Layer Constructed by Trace Zwitterions for Highly Reversible Zinc Anodes
Authors: Zhang Xixi , Wang Chenggang , Huang Jinzhao , Li Chuanlin , Qu Guangmeng , Li Na , Zhao Shunshun , Li Titi , Li Dingzheng , Qin Hongjie , Xu Xijin 
Published: September 2024

AbstractThe inhomogeneous plating/stripping of Zn anode, attributed to dendrite growth and parasitic reactions at the electrode/electrolyte interface, severely restricts its cycling life‐span. Here, trace zwitterions (trifluoroacetate pyridine, TFAPD) are introduced into the aqueous electrolyte to construct a multifunctional interface that enhances the reversibility of Zn anode. The TFA− anions with strong specific adsorption adhere onto the Zn surface to reconstruct the inner Helmholtz plane (IHP), preventing the hydrogen evolution and corrosion side reactions caused by free H2O. The Py+ cations accumulate on the outer Helmholtz plane (OHP) of Zn anode with the force of electric field during Zn2+ plating, forming a shielding layer to uniformize the deposition of Zn2+. Besides, the adsorbed TFA− and Py+ promote the desolvation process of Zn2+ resulting in fast reaction kinetics. Thus, the Zn||Zn cells present an outstanding cycling performance of more than 10000 hours. And even at 85 % utilization rate of Zn, it can stably cycle for over 200 hours at 10 mA cm−2 and 10 mAh cm−2. The Zn||I2 full cell exhibits a capacity retention of over 95 % even after 30000 cycles. Remarkably, the Zn||I2 pouch cells (95 mAh) deliver a high‐capacity retention of 99 % after 750 cycles.
Dual‐mode sensing biopolymer membrane impregnated with molybdenum for ethylene detection and monitoring of fruits
Authors: Gandhi Sukhmani , Ghosh Moushumi , Roy Diptarka , Vernick Sefi , Richter Shachar 
Published: September 2024

AbstractIn this study, a dual‐mode sensing biopolymer membrane employing chitosan (CS), polyvinyl alcohol (PVA), and ammonium molybdate (AM) was developed for optical and electrochemical detection of ethylene. The biopolymer composite was characterized by X‐ray diffraction (XRD), Fourier transform infra‐red (FTIR), and scanning electron microscopy (SEM).The relationship between ethylene concentration and optical/electrochemical response was investigated. XRD analysis showed enhanced ionic conduction, supported by SEM images showing uniform pore distribution within the synthesized membrane, facilitating effective gas interaction with Molybdenum. The increased FTIR peak intensities with higher amount of molybdenum in the membrane indicates enhanced molecular interactions. Applied to a microelectrode chip, the membrane exhibits a measurable electrochemical response with oxidation peak appearing in cyclic voltammogram as Molybdenum ions undergo reduction upon ethylene exposure. Colorimetric measurements, based on CIELAB values, reveals visible color shift with increasing ethylene concentrations, particularly at 10% molybdenum impregnation. Ionic conductivity and total color difference exhibit parallel variation with ethylene concentrations. X‐ray photoelectron spectroscopy confirms molybdenum oxidation state shift from +6 to +5 in the membrane upon ethylene interaction. The inexpensive colorimetric method enables direct color change visualization in practical applications. The resulting dual‐functional biopolymer membrane shows adaptability and versatility by responding to both optical and electrochemical signals.
Insights into medicinal attributes of imidazo[1,2‐a]pyridine derivatives as anticancer agents
Authors: Kumar Ankush , Sharma Vishakha , Behl Tapan , Ganesan Subbulakshmi , Nathiya Deepak , Gulati Monica , Khalid Mohammad , Elossaily Gehan M. , Chigurupati Sridevi , Sachdeva Monika 
Published: September 2024

AbstractCancer ranks among the most life‐threatening diseases worldwide and is continuously affecting all age groups. Consequently, many research studies are being carried out to develop new cancer treatments, but many of them experience resistance and cause severe toxicity to the patients. Therefore, there is a continuous need to design novel anticancer agents that are target‐based, have a higher potency, and have minimal toxicity. The imidazo[1,2‐a]pyridine (IP) pharmacophore has been found to be a prominent moiety in the field of medicinal chemistry due to its vast biological properties. Also, it holds immense potential for combating cancer with minimal side effects, depending on the substitution patterns of the core structure. IPs exhibit significant capability in regulating various cellular pathways, offering possibilities for targeted anticancer effects. The present review summarizes the anticancer profile of numerous IP derivatives synthesized and developed by various researchers from 2016 till now, as inhibitors of phosphoinositide‐3‐kinase/mammalian target of rapamycin (PI3K/mTOR), protein kinase B/mammalian target of rapamycin (Akt/mTOR), aldehyde dehydrogenase (ALDH), and tubulin polymerization. This review provides a comprehensive analysis of the anticancer activity afforded by the discussed IP compounds, emphasizing the structure–activity‐relationships (SARs). The aim is also to underscore the potential therapeutic future of the IP moiety as a potent partial structure for upcoming cancer drug development and to aid researchers in the field of rational drug design.
ESIPT+TICT‐Based Near‐IR Detection of Al3+ and F− in Live Cells: Molecular Docking with Acetylcholinesterase
Authors: Kumar Sanjeev , Showkat Sheikh , Kaur Satinder , Kaur Satwinderjeet , Chander Mishra Prakash , Singh Prabhpreet 
Published: September 2024

AbstractThe interplay of ESIPT+TICT mechanisms in 1,8‐naphthalimide–hydroxyquinoline (NQ−OH) molecular rotor were reported for the near‐IR ‘turn‐on’ emission (λmax 600 nm) and ratiometric (A405nm/A345nm) absorbance‐based detection of Al3+ ions in aqueous medium and live cells which were supported by NMR, IR and CV techniques. The limit of detection (LOD) for Al3+ ions is 100 nM and 14.57 nM. The self‐assembled spherical aggregates of NQ−OH transformed into cuboidal aggregates upon coordination with Al3+ ions supported by microscopic and dynamic light scattering (DLS) techniques. The complex NQ‐OH+Al3+ was further used for the secondary detection of F− ions in aqueous medium via displacement approach with LOD as low as 2.67 nM. A deeper study revealed that the NQ−OH is a solvatochromic dye. Probably, the NQ−OH either in the aggregated state or in the coordination state with Al3+ ions, showed an increase in the emission intensity at 600 nm due to inhibition of the ESIPT process and trigger of the TICT process. We have demonstrated the utility of NQ−OH for the detection of Al3+ ions and NQ‐OH+Al3+ complex for the detection of F− ions in MCF7 live cells. We have also discussed the molecular docking studies of NQ−OH with acetylcholinesterase enzyme.
Selective Protein Degradation through Tetrazine Ligation of Genetically Incorporated Unnatural Amino Acids
Authors: Chen Jinghao , Dai Gaocan , Duan Shixiang , Huang Yang , Wu Yi‐Lin , Xie Zhiyong , Tsai Yu‐Hsuan 
Published: September 2024

AbstractSmall molecule‐responsive tags for targeted protein degradation are valuable tools for fundamental research and drug target validation. Here, we show that genetically incorporated unnatural amino acids bearing a strained alkene or alkyne functionality can act as a minimalist tag for targeted protein degradation. Specifically, we observed the degradation of strained alkene‐ or alkyne‐containing kinases and E2 ubiquitin‐conjugating enzymes upon treatment with hydrophobic tetrazine conjugates. The extent of the induced protein degradation depends on the identity of the target protein, unnatural amino acid, and tetrazine conjugate, as well as the site of the unnatural amino acid in the target protein. Mechanistic studies revealed proteins undergo proteasomal degradation after tetrazine tethering, and the identity of tetrazine conjugates influences the dependence of ubiquitination on protein degradation. This work provides an alternative approach for targeted protein degradation and mechanistic insight, facilitating the future development of more effective targeted protein degradation strategies.
Temporal Trends of Infant Mortality Secondary to Congenital Heart Disease: National CDC Cohort Analysis (1999–2020)
Authors: Chobufo Muchi Ditah , Ali Shafaqat , Taha Amro , Duhan Sanchit , Patel Neel , Gonuguntla Karthik , Ludhwani Dipesh , Thyagaturu Harshith , Keisham Bijeta , Shaik Ayesha , Alharbi Anas , Sattar Yasar , Mamas Mamas A. , Kohli Utkarsh , Balla Sudarshan 
Published: September 2024

ABSTRACTBackgroundInfant mortality continues to be a significant problem for patients with congenital heart disease (CHD). Limited data exist on the recent trends of mortality in infants with CHD.MethodsThe CDC WONDER (Centers for Disease Control and Prevention Wide‐Ranging Online Data for Epidemiologic Research) was queried to identify deaths occurring within the United States with CHD listed as one of the causes of death between 1999 and 2020. Subsequently, trends were calculated using the Joinpoint regression program (version 4.9.1.0; National Cancer Institute).ResultsA total of 47,015 deaths occurred in infants due to CHD at the national level from the year 1999 to 2020. The overall proportional infant mortality (compared to all deaths) declined (47.3% to 37.1%, average annual percent change [AAPC]: −1.1 [95% CI −1.6 to −0.6, p < 0.001]). There was a significant decline in proportional mortality in both Black (45.3% to 34.3%, AAPC: −0.5 [−0.8 to −0.2, p = 0.002]) and White patients (55.6% to 48.6%, AAPC: −1.2 [−1.7 to −0.7, p = 0.001]), with a steeper decline among White than Black patients. A statistically significant decline in the proportional infant mortality in both non‐Hispanic (43.3% to 33.0%, AAPC: −1.3% [95% CI −1.9 to −0.7, p < 0.001]) and Hispanic (67.6% to 57.7%, AAPC: −0.7 [95% CI −0.9 to −0.4, p < 0.001]) patients was observed, with a steeper decline among non‐Hispanic infant population. The proportional infant mortality decreased in males (47.5% to 53.1%, AAPC: −1.4% [−1.9 to −0.9, p < 0.001]) and females (47.1% to 39.6%, AAPC: −0.9 [−1.9 to 0.0, p = 0.05]). A steady decline in for both females and males was noted.ConclusionOur study showed a significant decrease in CHD‐related mortality rate in infants and age‐adjusted mortality rate (AAMR) between 1999 and 2020. However, sex‐based, racial/ethnic disparities were noted, with female, Black, and Hispanic patients showing a lesser decline than male, White, and non‐Hispanic patients.
Consider potential implications of Title IX exemption granted to Baylor University
Authors: Romano Robert , Shanklin Mackenzie 
Published: September 2024

Title IX was originally enacted to protect college students from sex discrimination in educational programs or activities, including athletics. Specifically, Title IX states that “No person in the United States shall, on the basis of sex, be excluded from the participation in, be denied the benefits of, or be subjected to discrimination under any education program or activity receiving Federal financial assistance.” Keep this background information in mind as you read in what follows of a recent development that occurred in the Title IX arena.
Diagnostic uncertainties in congenital syphilis: A case report
Authors: Khanal Niharika , Basnet Srijana , Paudel Daman Raj , Karn Vivek , Tamang Sunita , Shakya Jasmine , Shah Newton Ashish 
Published: September 2024

Key Clinical MessageCongenital syphilis is a forgotten disease, and often misdiagnosed. It can present with a myriad of clinical features, mimicking various other conditions therefore posing difficulty in diagnosis. Patient may be born preterm with low birth weight, failure to thrive with hemolytic anemia, thrombocytopenia, and leukocytosis. It is a treatable condition, commonly treated with penicillin or ceftriaxone.
TEMPO‐Catalyzed Continuous‐Flow Aerobic Oxidations of Alcohols on Silica
Authors: Takizawa Kai , Ishihara Takuma , Tani Shinki , Hamada Yusuke , Masuda Koichiro , Onozawa Shun‐Ya , Sato Kazuhiko , Kobayashi Shū 
Published: September 2024

Abstract2,2,6,6′‐Tetramethylpiperidine‐N‐oxyl (TEMPO) is a highly efficient oxidation catalyst, valued for its environmentally benign nature, particularly in comparison to transition‐metal catalysts. Despite their merits, TEMPO‐based catalysts are not notably cost‐effective. Immobilization of TEMPO onto supports offers a promising strategy to overcome this limitation. In this work, we present the synthesis and application of immobilized TEMPO catalysts 2–5, prepared via a straightforward condensation reaction, for the aerobic oxidation of alcohols. These catalysts demonstrate remarkable activity for alcohol oxidations under continuous‐flow conditions, employing nitric acid as the co‐catalyst. Notably, catalyst 2 immobilized by COOH silica gel exhibits outstanding performance for the oxidation of benzyl alcohol by oxygen gas, achieving a turnover frequency (TOF) of 15 h−1 and a turnover number (TON) exceeding 300. Catalyst 2 further demonstrates broad substrate scope, effectively oxidizing primary, secondary, and benzylic alcohols. Post‐reaction analysis of spent catalyst 2 reveals that deactivation primarily stems from nitrosation of the N−O bond. Interestingly, the amide moiety remains intact despite the harsh acidic reaction conditions.
Design of an Electrochemical Cell for Continuous Wave EPR Measurements of Radical Ions
Authors: Bruyers Dominic K. F. , Richert Sabine 
Published: September 2024

AbstractThe combination of continuous wave electron paramagnetic resonance (cw‐EPR) with electrochemistry is highly attractive as it allows a clean in‐situ generation and the subsequent spectroscopic characterisation of radical ions, which are important intermediates in many photocatalytic cycles as well as light‐induced processes occurring in biological systems or optoelectronic devices. Although commercial setups for spectroelectrochemical EPR are available, they are often expensive and tailored to a particular spectroscopic setup. Here we present a design for a low‐cost electrochemical EPR cell that can be used in combination with any commercial cw‐EPR instrumentation. The cell design is compared to existing setups and the performance of the cell is evaluated by comparison of EPR spectra obtained by chemical and electrochemical oxidation of a graphene fragment.
Eczema in early childhood increases the risk of allergic multimorbidity
Authors: Miltner L. A. , Vonk J. M. , van der Velde J. L. , Sprikkelman A. B. 
Published: September 2024

AbstractBackgroundEczema in early childhood is associated with the development of subsequent allergic diseases, including food allergy (FA), asthma and hay fever. However, eczema has a heterogenous presentation regarding onset age and persistence, which may lead to different allergic outcomes during childhood/adolescence. Recently, sub‐phenotypes of eczema have been suggested as predictors of allergic multimorbidity. Thus, we aimed to identify associations of eczema phenotypes with FA, asthma and hay fever during childhood/adolescence. Additionally, we described the trajectories of eczema, asthma and hay fever stratified by FA presence.MethodsTRACKER (Trajectories of Allergy in Children in Real Life Databases) is a population‐based cohort study of 6852 children/adolescents from the Lifelines cohort. We investigated the associations of seven eczema phenotypes, based on onset age and persistence, with FA, asthma and hay fever using logistic regression, adjusted for appropriate covariates. Disease trajectories were determined by calculating prevalence at different ages.ResultsParticipants who suffered from eczema throughout childhood showed higher risks of developing FA, hay fever and asthma. “Very early onset—persistent” eczema showed the strongest associations with FA, asthma and hay fever. The prevalence of eczema, asthma and hay fever at all ages was significantly higher in participants with FA, compared to those without.ConclusionOne of the largest cohort studies on this topic to date shows that (very) early onset and persistent eczema increases the risk of allergic multimorbidity. Identification of infants at risk for developing (very) early onset eczema is of utmost importance to prevent allergic multimorbidity.
Electron Attachment to the Nucleobase Uracil in Diethylene Glycol: The Signature of a Doorway
Authors: Narayanan S J Jishnu , Verma Pooja , Adhikary Amitava , Kumar Dutta Achintya 
Published: September 2024

AbstractThe cellular environment plays a significant role in low energy electron‐mediated radiation damage to genetic materials. In this study, we have modeled the effect of the bulk medium on electron attachment to nucleobases in diethylene glycol (DEG) using uracil as a test case, in accordance with recent experimental work on the observation of dissociative quasi‐free electron attachment to nucleoside via excited anion radical in solution (in DEG). Our EOM‐CCSD‐based quantum mechanical/molecular mechanical (QM/MM) simulations indicate that the electron scavenging by uracil in DEG is much slower than that observed in the aqueous medium due to its viscosity. This work also establishes that a doorway mechanism exists in uracil microsolvated and bulk solvated with DEG, with the dipole‐bound state and solvent‐bound state acting as doorway states, respectively.
A Benchmark Study of DFT‐Computed p‐Block Element Lewis Pair Formation Enthalpies Against Experimental Calorimetric Data
Authors: Erdmann Philipp , Sigmund Lukas M. , Schmitt Manuel , Hähnel Theresa , Dittmer Linus B. , Greb Lutz 
Published: September 2024

AbstractThe quantification of Lewis acidity is of fundamental and applied importance in chemistry. While the computed fluoride ion affinity (FIA) is the most widely accepted thermodynamic metric, only sparse experimental values exist. Accordingly, a benchmark of methods for computing Lewis pair formation enthalpies, also with a broader set of Lewis bases against experimental data, is missing. Herein, we evaluate different density functionals against a set of 112 experimentally determined Lewis acid/base binding enthalpies and gauge influences such as solvation correction in structure optimization. From that, we can recommend r2SCAN‐3c for robust quantification of this omnipresent interaction.