bluuebunny/crossref_metadata_2025_split huggingface dataset:
Machine Learning‐Guided Discovery of Copper(I)‐Iodide Cluster Scintillators for Efficient X‐ray Luminescence Imaging
Authors: Wang Yanze , Zhang Tinghao , Zhao Wenjing , Xu Weidong , Wu Zhongbin , Suh Yung Doug , Zhang Yuezhou , Liu Xiaowang , Huang Wei 
Published: October 2024

AbstractDeveloping efficient scintillators with environmentally friendly compositions, adaptable band gaps, and robust chemical stability is crucial for modern X‐ray radiography. While copper(I)‐iodide cluster crystals show promise, the vast design space of inorganic cores and organic ligands poses challenges for conventional approaches. In this study, we present machine learning‐guided discovery of copper(I)‐iodide cluster scintillators for efficient X‐ray luminescence imaging. Our findings reveal that combining base learning models with fused features enhances model generalization, achieving an impressive determination coefficient of 0.88. By leveraging this approach, we obtain a high‐performance Cu(I)‐I cluster scintillator, named copper iodide‐(1‐Butyl‐1,4‐diazabicyclo[2.2.2]octan‐1‐ium)2, which exhibit radioluminescence 56 times stronger than that of PbWO4, and enables a detection limit for X‐rays of 19.6 nGyair s−1. Furthermore, we demonstrate the versatility of these scintillators by incorporating them as microfillers in the fabrication of flexible composite scintillators for X‐ray imaging, achieving a static resolution of 20 lp mm−1 and demonstrating promising performance for dynamic X‐ray imaging.
Suppression of Structural Heterogeneity in High‐Entropy Intermetallics for Electrocatalytic Upgrading of Waste Plastics
Authors: Hao Jiace , Wang Tongde , Cai Jian , Gao Guohua , Zhuang Zechao , Yu Ruohan , Wu Jinsong , Wu Guangming , Lu Shuanglong , Wang Xiaofan , Du Mingliang , Wang Dingsheng , Zhu Han 
Published: October 2024

AbstractThe key to fully realizing the potential of high‐entropy alloys (HEAs) lies in balancing their inherent local chemical disordering with the long‐range ordering required for electrochemical applications. Herein, we synthesized a distinctive L10‐(PtIr)(FeMoBi) high‐entropy intermetallics (HEIs) exhibiting nanoscale long‐range order and atomic scale short‐range disorder via a lattice compensation strategy to mitigate the entropy reduction tendency. The (PtIr)(FeMoBi) catalyst exhibited remarkable activity and selectivity of glycollic acid (GA) production via electrocatalytic waste polymer‐derived ethylene glycol oxidation reaction (EGOR). With a mass activity of 5.2 A mgPt−1 and a Faradaic efficiency (FE) for GA of 95 %, it outperformed most previously reported electrocatalysts for selective GA production. The lattice‐compensation effect promotes the homogeneity of Pt and Fe actives sites, facilitating co‐adsorption of EG and OH and reducing the energy barriers for dehydrogenation and OH‐combination processes. This approach effectively avoids the formation of low‐active sites commonly encountered in HEA solid solutions, offering a promising avenue for exploring the complex interplay between catalytic activity and HEI structures.
Reductive C(sp2)−Si Cross‐Couplings by Catalytic Sodium‐Bromine Exchange
Authors: Neil Baptiste , Deis Thomas , Fensterbank Louis , Chauvier Clément 
Published: October 2024

AbstractThe metal‐halogen exchange reaction constitutes one of the most important preparative routes towards polar organometallic reagents such as aryllithium or Grignard reagents. However, despite extensive developments over the past eight decades, this fundamental organometallic elementary step has only been exploited stoichiometrically. Against this background, we demonstrate that the sodium‐bromine exchange reaction can be implemented in a catalytic setting as a mean to activate C(sp2)−Br bonds in a transition metal‐free manner en route to the regioselective and general preparation of (hetero)aryl silanes. Simply treating structurally diverse (hetero)aryl bromides with N‐tert‐butyl‐N’‐silyldiazenes (tBu−N=N−Si) as silylating reagents and inexpensive sodium alkoxides as catalytic promoters yields a range of aromatic organosilicon compounds under ambient conditions. Mechanistic studies provide solid evidence for the involvement of tert‐butyl sodium as the C(sp2)−Br metalating agent.
Bioactivity Modulation: Anionic Influence on Cu(II) Schiff Base Complexes
Authors: Sebastian Jesna K. , Amrutha S. R. , Suja N. R. , Mohan Nithya , Sreejith S. S. , Sithambaresan Maheswaran , Priya M. , Muraleedharan Nair M. K. 
Published: October 2024

ABSTRACTThis article explains the synthesis of three Schiff base Cu(II) complexes derived from 3‐hydroxybenzaldehyde and ethylenediamine using three distinct copper anionic salts, and it explores the effects of those salts on the properties of the complexes. Elemental analysis, electronic spectra, FT‐IR, ESR, molar conductance, magnetic measurement, thermogravimetric analysis and PXRD were used to characterize the compounds. The anionic salt has been demonstrated to exhibit distinctive characteristics on Gram‐positive and Gram‐negative bacteria in terms of structure, DNA binding, cell viability, DNA breakage and activity. Furthermore, this ligand L1 and its derivatives indicated positive antifungal efficacy against Aspergillus niger and Trichophyton tonsurans. The study elucidates the manner in which distinct anion salts impacted the properties of complexes and their antifungal, anticancer and antibacterial outcomes.
Electron‐Deficient Indenofluorene‐Based Systems: Multicolor and Visible‐To‐Near‐Infrared (NIR) Electrochromism and OFF‐OFF‐ON Electrofluorochromism
Authors: Nipate Atul B. , Kamble Abhijeet V. , Rao M. Rajeswara 
Published: October 2024

AbstractMultifunctional electrochromic systems with divergent functions are highly sought after but rare and challenging to develop. Here, we report the synthesis and multi‐functional electrochromic behaviour (multi‐colour modulation, visible‐to‐near IR absorption switching, and electrofluorochromism) of electron‐deficient indenofluorene‐based systems. The compounds (IF1‐IF5) have been obtained via Knoevenagel condensation of indenofluorenone (IFK) with various nucleophiles (malononitrile, benzylcyanide, dimethyl malonate, methyl cyanoacetate, benzothiazole‐2‐acetonitrile). IF1‐IF5 possess strong colours and absorb in the visible region (λmax=295–388 nm). These compounds are electroactive and exhibit two reversible reduction waves (−0.35–−0.88 V and −0.65–−1.30 V vs Ag/AgCl), generating radical anion and dianion systems. For the electrochromic studies, upon applying the one‐electron reduction potential (−0.35 V vs Ag/AgCl), the absorption maximum of IF1 redshift from 382 nm to 1240 nm (IF1−⋅), which subsequently blueshifts to 466 & 745 nm (IF12−⋅) upon increasing to two‐electron reduction potential (−0.65 V vs Ag/AgCl). The color of the solution was switched from green to dark blue and further to light orange. The electrochromic behaviour is highly reversible and cycling. In addition, unlike the non‐fluorescent (IF1 and IF1−⋅), the two‐electron reduced system (IF12−⋅) is red‐emissive (λem=630 nm) due to the combination of radicals leading to the formation of antiaromatic quinoidal π‐conjugated system (IF12−).
Visible Light‐Driven Metal‐ and Photocatalyst‐Free Synthesis of β‐Trifluoromethylated Enamines via Trifluoromethyl Thianthrenium Salts
Authors: Jiang Liang , Tang Yisong , Li Shaxuan , Peng Xing , Saffar Andaloussi Rim , Chen Xiao Yun 
Published: October 2024

AbstractA novel protocol for the visible‐light‐driven synthesis of β‐trifluoromethylated enamines has been developed, which operates without the use of transition metals or any photocatalysts, utilizing trifluoromethylthiosulfonium salts as the source of trifluoromethyl groups under mild conditions. According to this new protocol, more than 40 products have been prepared in moderate to good yields. In addition to eliminating the need for expensive or toxic transition metals and photocatalysts, this new methodology proves its potential scalability through air‐stability, the use of safe and readily available reagents, a two‐step one‐pot procedure, and effective gram‐scale reactions. This innovative approach not only demonstrates promise for green chemical synthesis but also offers a new pathway for the advancement of fluorine chemistry in sustainable organic synthesis.
Stability analysis of aperiodic impulsive delay systems using sum of squares approach
Authors: Qi Jiangtao , Sun Yanhan 
Published: October 2024

AbstractThe stability problem of aperiodic impulsive delay systems with unstable continuous and discrete dynamics is addressed in this article. New delay‐dependent stability conditions are proposed by employing a clock‐dependent Lyapunov–Krasovskii‐like functional composed of a Lyapunov–Krasovskii functional and a high‐order polynomial matrix function. The stability conditions are then solved using sum of squares programming techniques, yielding less conservative results than the looped‐functionals approach. Finally, the simulation results demonstrate the effectiveness of the results.
Combined Impedance and Electron Paramagnetic Resonance Spectroscopy for Investigating the Dynamics of Li/Solid Li‐ion Conductor Interfaces
Authors: Götz Rainer , Wagner Michael , Song Kun‐Ting , Katzenmeier Leon , Bandarenka Aliaksandr S. 
Published: October 2024

AbstractElectrochemical impedance spectroscopy (EIS) is a widely used tool for the electrochemical characterization of all‐solid‐state batteries (ASSBs) with Li‐metal anodes. However, an unambiguous interpretation of the observed impedance response often requires additional independent information on the actual interfacial phenomena obtained. The measurement methodology presented in this study allows to conduct electron paramagnetic resonance (EPR) spectroscopy and EIS concurrently. Therefore, the informative power of EIS experiments can be significantly improved via monitoring of structural changes of paramagnetic lithium at the electrochemical interface. As the solid‐electrolyte‐lithium interface is a critical part of all‐solid‐state batteries, this study employs a model oxide solid electrolyte in contact with lithium metal. During the polarization of the cell with thin evaporated lithium electrodes, the ratio between positive and negative peaks (a/b) of the EPR signal momentarily rises, which indicates an accumulation of lithium on one side of the electrolyte. The peak ratio a/b then drops abruptly, accompanied by current irregularities. Both are indicative of a diminishing contact area, and as a result, finer lithium morphologies form. Shortly after that, a contact loss is observed. The change of the EPR signal shape before cell breakdown can hence be associated with the worsening Li‐electrolyte contact, providing a tool for physical in‐situ cell diagnostics.
3D Printable Alginate–Chitosan Hydrogel Loaded With Ketoconazole Exhibits Anticryptococcal Activity
Authors: Mace Manoela Almeida Martins , Reginatto Camila Leites , Silva Victória Rapack Jacinto , Pinheiro Ana Carolina Silva , Silva Laiane Souza da , Moura Dinara Jaqueline , Fuentefria Alexandre Meneghello , Soares Rosane Michele Duarte 
Published: October 2024

ABSTRACTNatural polymers have recently been investigated for various applications, such as 3D printing and healthcare, including treating infections. Among microbial infections, fungal diseases remain overlooked, with limited therapeutic options and high recurrence. Cutaneous cryptococcosis is an opportunistic fungal infection triggered by mechanical inoculation or hematogenous dissemination of the yeast that causes cryptococcal pneumonia and meningitis. Every year, Cryptococcus neoformans endanger the lives of immunosuppressed hosts, resulting in 180,000 deaths per year. Nonetheless, healthy individuals can also be affected by this fungal infection. Cryptococcosis has a restricted and expensive therapeutic regimen with no topical approach to skin manifestations. This study sought to create a 3D printable biodegradable polymeric hydrogel carrying ketoconazole, a low‐cost antifungal drug with reported anticryptococcal activity. The developed hydrogel exhibited good 3D printability and rheological properties, including a pseudoplastic behavior. The FTIR spectra of cross‐linked hydrogels revealed interactions between alginate and Ca+2, referred to as the egg‐box model, indicated by the decrease in peaks at 1600 and 1410 cm−1. Furthermore, the hydrogel loaded with ketoconazole showed remarkable antifungal activity against C. neoformans strains indicated by inhibition zones, which cross‐linking did not seem to affect its antifungal performance. The developed material remained structurally stable for up to 12 days (288 h) in swelling studies, and preliminary cytotoxicity performed with V79 cells indicates potential for in vivo studies and topical application.
Beyond financials: Examining the impact of customer focus, internal processes, and learning & growth on the sustainable performance of commercial banks—Moderating role of management commitment
Authors: Ayele Nathenael Fentaw , Singh Manjit 
Published: October 2024

AbstractThis study examines the key factors influencing sustainable performance in commercial banks, focusing on the impact of non‐financial metrics—customer focus, internal processes, and learning and growth—within the Balanced Scorecard framework on the performance of commercial banks in Ethiopia. Additionally, it examines the moderating role of management commitment in this relationship, grounded in organizational learning theory, upper echelons theory, and the balanced scorecard model. The study adopts an explanatory research design, utilizing covariance‐based structural equation modeling and interaction‐term analysis. A multi‐stage sampling technique, followed by systematic random sampling, was employed, with Soper's formula used to determine a sample size of 480 from a total population of 4990. Mahalanobis distance was applied to identify and remove biased responses. The findings reveal that non‐financial metrics—customer focus, internal processes, and learning and growth—positively affect commercial banks' sustainable performance, and management commitment strengthens this effect. Furthermore, the results empirically validate the proposed hypotheses, emphasizing the value of incorporating non‐financial metrics into performance measurement and highlighting the essential role of management commitment in ensuring their success. This research fills a gap in the literature on sustainable performance measurement within the Ethiopian banking sector and provides actionable insights for managers and policymakers.
Community Fútbol Coaches Working Together to Prevent Violence and Promote Positive Youth Development in Colombia
Authors: De la Vega‐Taboada Eduardo , Guerra Ana Maria , Rieder Erica , Frazier Stacy L. , Cruz José Miguel , Jalali Mohammad S. , Stephens Dionne P. 
Published: October 2024

ABSTRACTIn resource‐limited settings in Colombia, there is a lack of safe spaces for youth, with adolescent males being 10 times more susceptible to physical violence than females. Acknowledging the potential of community‐led sports‐based interventions, we examined how community fútbol (a.k.a. soccer or football) coaches in the Caribbean region of Colombia prevent youth violence exposure. By conducting in‐depth qualitative interviews with 13 community coaches, we explore how fútbol, recognised as the world's most popular sport, serves as a space and tool for violence prevention. Our mixed methods study employs qualitative interviews and social network analysis (SNA). The findings reveal that the community's vulnerability, including familial violence and drug use, has detrimental effects on children. Community coaches, positioned as trusted figures, strive to positively influence youth by instilling essential life skills. However, they face challenges such as resource scarcity, limited institutional support and financial difficulties. The coaches express the need to balance adolescents' socioemotional development and the competitive nature of tournaments (olympism). Moreover, a disconnection between community coaches and NGOs utilising Fútbol for Development stems from differing aims. We argue that collaboration between these two groups holds ample opportunities for mutual benefit and enhanced youth impact.
Oxidative Aromatization of Ethane
Authors: Damps Alexander , Roessner Frank 
Published: October 2024

AbstractThis study is focused on examining the incorporation of oxidative dehydrogenation into the aromatization of ethane, utilizing thermodynamic analysis and catalytic experiments. The catalysts were characterized by inverse temperature programmed reduction, X‐ray photoelectron spectroscopy (XPS) and X‐ray diffraction (XRD). The results indicated that a blend of the M1 catalyst, containing oxides of vanadium, niobium, and tellurium, with H‐ZSM‐5, serves as an effective catalyst system for the oxidative aromatization of ethane at T = 380 °C. The M1's role in the oxidative dehydrogenation of ethane contributes to de‐bottlenecking the essential step of the reaction. On the zeolitic catalyst aromatic compounds are formed from a surface hydrocarbon pool. In parallel, the oxidation of these intermediates was observed. Also, the formation of paraffins through H‐transfer was evident from the catalytic results. Although the zeolite underwent significant deactivation due to coking, the M1 catalyst demonstrated highly stable activity. Interestingly, the system did not show any synergistic effects. Based on the structure‐activity relation of the catalytic system a reaction mechanism is proposed.
Preparation of Loess‐Clay Based Eco‐Friendly Geopolymer for Efficient Removal of Pollutants in Water
Authors: Li Fangrong , Yang Yongyi , Liu Yan , Yang Juanmei , Fan Guohui 
Published: October 2024

AbstractHeavy metals and dyes cause serious harm for water environment, geopolymer materials with the large pores and specific surface area, and easy modification of pore surface have received extensive attention in wastewater treatment. Herein, using loess‐clay (LC) as natural mineral materials, we developed an eco‐friendly geopolymer of loess‐clay (GpLC) with excellent adsorption properties and promotion plant growth was prepared by alkali excitement. Its morphology and structure were exhibited by scanning electron microscopy, Fourier transform infrared spectroscopy, XRD, and Brunauer–Emmett–Teller. Moreover, its adsorption property for removing metal ions and different dyes was measured, and the adsorption kinetics and thermodynamics were investigated. GpLC presented excellent adsorption ability for Pb2+, which the removal rate got to 98.7 %. It had the universality of removing organic pollutants, and the removal rate reached to 98.0 %. It was dominated chemisorption and single‐layer adsorption, which GpLC conformed to quasi‐second‐order adsorption kinetics, and being more consistent with Langmuir isothermal model. Furthermore, it was found that GpLC could promote growth of crops as it contain P and K element with essential element of plants. In summary, it provides insights and strategy for developing a kind of eco‐friendly functional materials with strong adsorption capacity and promoting plant growth, and it is an effective method for reusing loess resources.
Key Ingredients for the Modeling of Single‐Atom Electrocatalysts
Authors: Di Liberto Giovanni , Pacchioni Gianfranco 
Published: October 2024

AbstractSingle‐atom catalysis is gaining interest also because of its potential applications in a broad spectrum of electrochemical reactions. The reactivity of single‐atom catalysts (SACs) is typically modeled with first principles approaches taking insight from heterogenous catalysis. An increasing number of studies show that the chemistry of SACs is more complex than often assumed, and shares many aspects in common with coordination chemistry. This evidence raises challenges for computational electrocatalysis of SACs. In this perspective we highlight a few fundamental ingredients that one need to consider to provide reliable predictions on the reactivity of SACs for electrochemical applications. We discuss the role of the local coordination of the metal active phase, the need to use self‐interaction corrected functionals, in particular when systems have magnetic ground states. We highlight the formation of unconventional intermediates with respect to classical metal electrodes, the need to include the stability of SACs in electrochemical conditions and the role of solvation in the analysis of new potential catalytic systems. This brief account can be considered as a tutorial underlining the importance of treating the reactivity of SACs. In fact, neglecting some of these aspects could lead to unreliable predictions failing in the design of new electrocatalysts.
“Interest‐holders”: A new term to replace “stakeholders” in the context of health research and policy
Authors: Akl Elie A. , Khabsa Joanne , Petkovic Jennifer , Magwood Olivia , Lytvyn Lyubov , Motilall Ashley , Campbell Pauline , Todhunter‐Brown Alex , Schünemann Holger J. , Welch Vivian , Tugwell Peter , Concannon Thomas W. 
Published: October 2024

AbstractBackgroundGiven the colonial connotations of the term “stakeholder”, its continued use may be perceived as disrespectful to Indigenous Peoples. While several groups have introduced alternative terms, each has its own limitations. The objective of this article is to introduce “interest‐holders” as an alternative term to “stakeholders” and describe the discussions underpinning the adoption of the new term by the MuSE Consortium.MethodsThe MuSE Consortium is an international network of over 160 individuals with interest and expertise in different aspects relevant to engagement in research. Members of MuSE explored alternative terms and considered their respective merits and limitations. The deliberations considered the literature on the topic and the results of two consultations with the wider MuSE membership on the alternative terms.ResultsWe define “interest‐holders” as groups with legitimate interests in the health issue under consideration. The interests arise and draw their legitimacy from the fact that people from these groups are responsible for or affected by health‐related decisions that can be informed by research evidence.ConclusionAs groups other than the MuSE Consortium have started to adopt “interest‐holders,” we hope its use will reduce confusion related to the multitude of terms used and convey the intended meaning without any negative connotations.
Carbon Dots Enabling High‐Performances Sodium‐Ion Batteries
Authors: Yang Susen , Ye Xuehan , Shen Nan , Sun Taojun , Yu Feng , Liu He , Guo Cong , Li Jingfa 
Published: October 2024

AbstractCarbon dots (CDs), known for their quantum size, abundant surface functional groups, excellent biocompatibility, and non‐toxicity, have emerged as promising candidates for enhancing various advanced rechargeable batteries. Recent research indicates that electrodes based on or modified with CDs in sodium‐ion batteries (SIBs) have shown significant improvements in key performance metrics such as Coulombic efficiency, cycle life, and capacity compared to traditional electrodes. Several key impacts of CDs contribute to these enhancements, including increased conductivity due to their conductive graphitized core, rich absorption sites, and excellent dispersity facilitated by abundant surface functional groups. These features accelerate ion transport through interface edges and ion diffusion paths, inhibit electrode material dissolution, buffer electrode material volume expansion, ensure electrode uniformity and stability, and promote the electrochemical reaction process between the electrode and electrolyte. This review summarizes recent developments, challenges, and opportunities in leveraging CDs as additives in SIBs, focusing on their impact on electrolyte properties, electrode materials, and overall battery performance. It provides a comprehensive understanding of the potential of CDs to significantly advance SIB technology.