bluuebunny/crossref_metadata_2025 huggingface dataset:
Locomotor performance parameters as predictors of high-performing male soccer teams. A multiple-season study on professional soccer
Authors: Makar Piotr , Musa Rabiu Muazu , Silva Rui Miguel , Muracki Jarosław , Trybulski Robert , Altundağ Emre , Altaca Murat , Kuczmik Wacław , Studnicki Rafał , Akyildiz Zeki
Published: November 2024

This study aims to explore the interplay between locomotor demands and goal differentials to better understand their combined influence on overall success. Spanning three competitive seasons within the male Turkish Super League, this study analyzed all participating teams across 124 matches. Locomotor demands, including total distance (m) covered (TD), distances covered (m) at different speed thresholds (0.21–2.0 m/s; 2.01–4.0 m/s; 4.01–5.5 m/s; and 5.5–7.7 m/s), and the number of accelerations in range of 5.5–7.0 m/s (n), were quantified using an optical tracking system. Subsequently, regression models were employed to predict the total points earned by all teams over the three seasons. The logistic regression model, tailored to predict team categorization as high-points earners (HPE) or low-points earners (LPE) based on locomotor variables, exhibited a mean accuracy of 74%. Notably, total distance covered, running speed intervals between 4.4 and 5.5 m/s, and the number of accelerations in range of 5.5–7.0 m/s emerged as significant predictors of team success. Our findings highlight the pivotal role of running speed (4.01–5.5 m/s), number of accelerations, and total distance in predicting success for high-performing teams. Coaches can leverage these insights to refine training programs, thereby optimizing team performance, and fostering success in competitive environments.
Bilayered skin equivalent mimicking psoriasis as predictive tool for preclinical treatment studies
Authors: Morgner Bianka , Werz Oliver , Wiegand Cornelia , Tittelbach Jörg
Published: November 2024

Psoriasis is a prevalent, inflammatory skin disease without cure. Further research is required to unravel dysregulated processes and develop new therapeutic interventions. The lack of suitable in vivo and in vitro preclinical models is an impediment in the psoriasis research. Recently, the development of 3D skin models has progressed including replicas with disease-like features. To investigate the use of in vitro models as preclinical test tools, the study focused on treatment responses of 3D skin replicas. Cytokine-priming of skin organoids induced psoriatic features like inflammation, antimicrobial peptides (AMP), hyperproliferation and impaired differentiation. Topical application of dexamethasone (DEX) or celastrol (CEL), a natural anti-inflammatory compound reduced the secretion of pro-inflammatory cytokines. DEX and CEL decreased the gene expression of inflammatory mediators. DEX barely affected the psoriatic AMP transcription but CEL downregulated psoriasis-driven AMP genes. Subcutaneous application of adalimumab (ADM) or bimekizumab (BMM) showed anti-psoriatic effects via protein induction of the differentiation marker keratin-10. Dual blockage of TNF-α and IL-17A repressed the inflammatory psoriasis phenotype. BMM inhibited the psoriatic expression of AMP genes and induced KRT10 and cell-cell contact genes. The present in vitro model provides a 3D environment with in vivo-like cutaneous responses and represents a promising tool for preclinical investigations.
Shortcut to chemically accurate quantum computing via density-based basis-set correction
Authors: Traore Diata , Adjoua Olivier , Feniou César , Lygatsika Ioanna-Maria , Maday Yvon , Posenitskiy Evgeny , Hammernik Kerstin , Peruzzo Alberto , Toulouse Julien , Giner Emmanuel , Piquemal Jean-Philip
Published: November 2024

Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections to obtain quantitative quantum-chemistry results on molecules that would otherwise require brute-force quantum calculations using hundreds of logical qubits. Indeed, accessing a quantitative description of chemical systems while minimizing quantum resources is an essential challenge given the limited qubit capabilities of current quantum processors. We provide a shortcut towards chemically accurate quantum computations by approaching the complete-basis-set limit through coupling the density-based basis-set corrections approach, applied to any given variational ansatz, to an on-the-fly crafting of basis sets specifically adapted to a given system and user-defined qubit budget. The resulting approach self-consistently accelerates the basis-set convergence, improving electronic densities, ground-state energies, and first-order properties (e.g. dipole moments), but can also serve as a classical, a posteriori, energy correction to quantum hardware calculations with expected applications in drug design and materials science.
Restoring brain connectivity by phrenic nerve stimulation in sedated and mechanically ventilated patients
Authors: Bassi Thiago , Rohrs E Elizabeth , Parfait Melodie , Hannigan Brett C. , Reynolds Steven , Mayaux Julien , Decavèle Maxens , Herrero Jose , Demoule Alexandre , Similowski Thomas , Dres Martin
Published: November 2024

Background

In critically ill patients, deep sedation and mechanical ventilation suppress the brain-diaphragm-lung axis and are associated with cognitive issues in survivors.

Methods

This exploratory crossover design study investigates whether phrenic nerve stimulation can enhance brain activity and connectivity in six deeply sedated, mechanically ventilated patients with acute respiratory distress syndrome.

Results

Our findings indicate that adding phrenic stimulation on top of invasive mechanical ventilation in deeply sedated, critically ill, moderate acute respiratory distress syndrome patients increases cortical activity, connectivity, and synchronization in the frontal-temporal-parietal cortices.

Conclusions

Adding phrenic stimulation on top of invasive mechanical ventilation in deeply sedated, critically ill, moderate acute respiratory distress syndrome patients increases cortical activity, connectivity, and synchronization. The observed changes resemble those during diaphragmatic breathing in awake humans. These results suggest that phrenic nerve stimulation has the potential to restore the brain-diaphragm-lung crosstalk when it has been shut down or impaired by mechanical ventilation and sedation. Further research should evaluate the clinical significance of these results.
Predicting individual patient and hospital-level discharge using machine learning
Authors: Wei Jia , Zhou Jiandong , Zhang Zizheng , Yuan Kevin , Gu Qingze , Luk Augustine , Brent Andrew J. , Clifton David A. , Walker A. Sarah , Eyre David W.
Published: November 2024

Background

Accurately predicting hospital discharge events could help improve patient flow and the efficiency of healthcare delivery. However, using machine learning and diverse electronic health record (EHR) data for this task remains incompletely explored.

Methods

We used EHR data from February-2017 to January-2020 from Oxfordshire, UK to predict hospital discharges in the next 24 h. We fitted separate extreme gradient boosting models for elective and emergency admissions, trained on the first two years of data and tested on the final year of data. We examined individual-level and hospital-level model performance and evaluated the impact of training data size and recency, prediction time, and performance in subgroups.

Results

Our models achieve AUROCs of 0.87 and 0.86, AUPRCs of 0.66 and 0.64, and F1 scores of 0.61 and 0.59 for elective and emergency admissions, respectively. These models outperform a logistic regression model using the same features and are substantially better than a baseline logistic regression model with more limited features. Notably, the relative performance increase from adding additional features is greater than the increase from using a sophisticated model. Aggregating individual probabilities, daily total discharge estimates are accurate with mean absolute errors of 8.9% (elective) and 4.9% (emergency). The most informative predictors include antibiotic prescriptions, medications, and hospital capacity factors. Performance remains robust across patient subgroups and different training strategies, but is lower in patients with longer admissions and those who died in hospital.

Conclusions

Our findings highlight the potential of machine learning in optimising hospital patient flow and facilitating patient care and recovery.
Cpx-signalling in Yersinia pseudotuberculosis modulates Lipid-A remodelling and resistance to last-resort antimicrobials
Authors: Gahlot Dharmender K. , Patkowski Jonasz B. , Fernández de Santaella Jaime , Allsopp Luke P. , Pan Zhiqiao , Filloux Alain , Larrouy-Maumus Gerald , Francis Matthew S. , Costa Tiago R. D.
Published: November 2024

Antibiotic resistance is a global healthcare crisis. Bacteria are highly adaptable and can rapidly acquire mechanisms of resistance towards conventional antibiotics. The permeability barrier conferred by the Gram-negative bacteria cell envelope constitutes a first line of defence against the action of antibiotics. Exposure to extracytoplasmic stresses can negatively affect cell envelope homoeostasis and this causes localised protein misfolding, compromised envelope integrity and impairs barrier function. The CpxA-CpxR two-component regulatory system has evolved to sense extracytoplasmic stresses and to regulate processes that restore homoeostasis of the cell envelope. Hence, controlled Cpx-signalling assists bacteria in adapting, surviving and proliferating in harsh environments, including exposure to antibiotics. Herein, we determined that an intact Cpx-signalling is key to maintaining the Yersinia pseudotuberculosis resistance to colistin and polymyxin B. The susceptibility displayed by Cpx-signalling defective mutants, correlated with cell-envelope deformity and specific modifications of Lipid-A. In vivo transcriptional analysis and in vitro protein-DNA binding studies demonstrated that these modifications were dependent on the direct regulation of Lipid-A biogenesis and modifications of operons by the active phosphorylated CpxR~P isoform. Altogether, our work defines the regulatory mechanism that enables Cpx-signalling to actively control cell envelope remodelling and the permeability of antibiotics in the clinically relevant enteropathogen Y. pseudotuberculosis.
Interplay between the brain and adipose tissue: a metabolic conversation
Authors: Díaz-Castro Francisco , Morselli Eugenia , Claret Marc
Published: November 2024

The central nervous system and adipose tissue interact through complex communication. This bidirectional signaling regulates metabolic functions. The hypothalamus, a key homeostatic brain region, integrates exteroceptive and interoceptive signals to control appetite, energy expenditure, glucose, and lipid metabolism. This regulation is partly achieved via the nervous modulation of white (WAT) and brown (BAT) adipose tissue. In this review, we highlight the roles of sympathetic and parasympathetic innervation in regulating WAT and BAT activities, such as lipolysis and thermogenesis. Adipose tissue, in turn, plays a dual role as an energy reservoir and an endocrine organ, secreting hormones that influence brain function and metabolic health. In addition, this review focuses on recently uncovered communication pathways, including extracellular vesicles and neuro-mesenchymal units, which add new layers of regulation and complexity to the brain–adipose tissue interaction. Finally, we also examine the consequences of disrupted communication between the brain and adipose tissue in metabolic disorders like obesity and type-2 diabetes, emphasizing the potential for new therapeutic strategies targeting these pathways to improve metabolic health.
Validating phosphoethanolamine modification as a potential spectral marker of colistin resistance
Authors: Saikia Dimple , Tanan Cebajel Bhanwarlal , Dhananjaya G. , Hungund Basavraj S. , Mahanta Nilkamal , Singh Surya P.
Published: November 2024

Raman spectroscopy and machine learning can help to identify a novel spectral marker associated with phosphoethanolamine modification in the lipid A moiety of colistin-resistant Gram-negative Escherichia coli
Visualizing active fungicide formulation mobility in tomato leaves with desorption electrospray ionisation mass spectrometry imaging
Authors: Ajith Akhila , Jones Emrys , Prince Emily , Trivedi Drupad K. , Johnson Giles N. , Milnes Phillip J. , Lockyer Nicholas P.
Published: November 2024

Mass spectrometry imaging can be used to reveal the active mobility of an applied agrochemical and co-formulants in a plant.
Red and far-red cleavable fluorescent dyes for self-labelling enzyme protein tagging and interrogation of GPCR co-internalization
Authors: Roßmann Kilian , Birke Ramona , Levitz Joshua , Jones Ben , Broichhagen Johannes
Published: November 2024

SNAP- and Halo-tagged cell surface receptors are labelled, internalized and stripped from the extracellular pool using the reductant MESNA, allowing for two-color receptor co-internalization measurements and quantification.
Palladium-catalyzed cascade cyclization of isocyanides with di-(o-iodophenyl)sulfonylguanidines: access to heterocyclic fused quinazolines
Authors: Ge Shen , Zhu Yi-Ming , Xu Xiao-Ping , Zi You , Ji Shun-Jun
Published: November 2024

A palladium-catalyzed cascade cyclization reaction of di-o-iodophenyl sulfonylguanidines with isocyanides for selectively synthesizing 5-/6-membered heterocyclic fused quinazolines is developed.
Enantiomeric peptides self-assembling into fibrils with the same handedness
Authors: Zheng YongFang , Chen ShiXian , Mao KeJing , Zhu Hu
Published: November 2024

Enantiomeric peptides with opposing molecular chirality self-assembled into nanostructures with the same handedness.
3,5-Dinitro-1-(3,3,3-trifluoropropyl)-1H-pyrazol-4-amine as an insensitive and thermostable energetic melt-castable material
Authors: Yin Dangyue , Yang Boqian , Lv Hongyu , Song Siwei , Wang Yi , Zhang Qinghua
Published: November 2024

A trifluoropropyl functionalized energetic compound, TFDNPA, was designed and synthesized, which exhibited potential for TNT replacement as an energetic melt-castable carrier in aluminized explosive formulation.
Developing a biosensing prototype utilising a 7CB liquid crystal for human insulin detection
Authors: Satya Athul , Bhattacharjee Ayon
Published: November 2024

This paper presents a novel prototype for human insulin detection using a 4-heptyl-4-biphenylcarbonitrile liquid crystal (7CB-LC).
Evaluation and optimization of polycarbonate track-etched (PCTE) membranes for direct methanol fuel cells
Authors: Ying Zhixuan , Wang Yindong , Xi Wenjie , Feng Kejie , Shi Le
Published: November 2024

Direct methanol fuel cells (DMFCs) offer a promising power source by utilizing liquid-state methanol as fuel, providing easy storage and transportability.
Neutron imaging for automotive polymer electrolyte fuel cells during rapid cold starts
Authors: Yoshimune Wataru , Higuchi Yuki , Song Fangzhou , Hibi Shogo , Matsumoto Yoshihiro , Hayashida Hirotoshi , Nozaki Hiroshi , Shinohara Takenao , Kato Satoru
Published: November 2024

Operando neutron imaging has revealed that the presence of a tiny amount of residual water and meltwater in a polymer electrolyte fuel cell has a significant impact on the rapid cold start performance.
Solid-state 1H and 13C NMR studies of new ionic plastic-crystals with branched structures: [NEtxMe(3−x)(i-Pr)][BEt(4−y)Mey] (x = 1–3, y = 0, 1)
Authors: Nagai Katsumi , Ookubo Yuuna , Honda Hisashi
Published: November 2024

Eight ionic plastic crystals of [NEtxMe(3−x)(i-Pr)][BEt(4−y)Mey] (x = 1–3, y = 0, 1.) were obtained. The crystals exhibited low activation energies for isotropic rotational motion and ion diffusion.
Enhancing the photoelectrochemical water splitting efficiency of ZnO P–N homojunction nanorod arrays under the piezocatalyst effect
Authors: Lin Yi-Miao , Hsiao Yu-Liang , Wu Chia-Shing , Pu Ying-Chih , Liu Chuan-Pu
Published: November 2024

The synergistic effect of the built-in electric field and stress-modulated Schottky barrier enhances photocurrent. This study offers a simple method to synthesize ZnO p–n homojunctions, improving output efficiency in PEC water splitting systems.
Chromium-catalyzed sustainable C–C and C–N bond formation: C-alkylation and Friedländer quinoline synthesis using alcohols
Authors: Atreya Vaishnavi , Jalwal Sachin , Chakraborty Subrata
Published: November 2024

A complex of earth-abundant chromium mediates C–C and C–N bond formation via alcohol dehydrogenation, forming C-alkylated ketones and secondary alcohols, as well as quinoline synthesis by a modified Friedländer quinoline reaction.
Fabrication of oxygen-vacancy abundant NiAl-layered double hydroxides for ultrahigh capacity supercapacitors
Authors: Wang Ziyu , Song Yifan , Li Ruiqi , Li Risheng , Jia Runping , Nie Kunliang , Xie Haijiao , Xu Xiaowei , Lin Lin
Published: November 2024

The manipulation of oxygen vacancies is regarded as a viable approach to enhance the electrochemical properties of electrode materials.
Synthesis, cytotoxicities, structural properties and comparison of dihalogeno-substituted-thiosemicarbazone ligands and mixed-ligand Ni(ii) complexes
Authors: Avcu Altiparmak Elif , Özen Eroğlu Güneş , Özdemir Namık , Erdem Kuruca Serap , Bal Demirci Tülay
Published: November 2024

Mixed ligand complexes of diethanolamine and dihalogenosalicylaldehyde-thiosemicarbazones(tsc). Comparison of tsc and complexes. Cytotoxic activities against THP-1, MDA-MB-231 and HUVEC cell lines. Which ones are better than cisplatin? Cl, Br or I?
Recent advances in encapsulation of pomegranate peel extract and combination of wall materials: a review of encapsulation technologies, characterization and applications in the food industry
Authors: P B Rahul , Tiwari Ravindra Kumar , Dash Kshirod K. , Sharma Maanas
Published: November 2024

Pomegranate peel comprises a vital source of bioactive constituents such as antioxidants, fiber, vitamins, and minerals.
Quercetin prevents the USP22-Snail1 signaling pathway to ameliorate diabetic tubulointerstitial fibrosis
Authors: Zhao Xilin , Wang Songping , He Xuelan , Wei Wentao , Huang Kaipeng
Published: November 2024

Quercetin inhibited the expression of USP22 and prevented the process of EMT, which further improved renal TIF in DKD by promoting the ubiquitination–degradation of Snail1.
Cocoa flavanols rescue stress-induced declines in endothelial function after a high-fat meal, but do not affect cerebral oxygenation during stress in young, healthy adults
Authors: Baynham Rosalind , Veldhuijzen van Zanten Jet J. C. S. , Rendeiro Catarina
Published: November 2024

Food choices during stressful periods often worsen, which can influence the impact of stress on vascular health.
Detecting telomerase activity at the single-cell level using a CRISPR-Cas12a-based chip
Authors: Jiang Yateng , Wang Yanping , Luo Wen , Luan Xiaowei , Zhang Zhibin , Pan Yongchun , He Bangshun , Gao Yanfeng , Song Yujun
Published: November 2024

Ultrasensitive single-cell detection of telomerase activity using a CRISPR-Cas12a-based microfluidic chip integrated with MOF–DNA bio-barcode amplification, offering significant advancements in early cancer diagnosis.
Data storage based on the absence of nucleotides using a bacteriophage abortive infection system reverse transcriptase
Authors: Bajc Gregor , Pavlin Anja , Figiel Małgorzata , Zajko Weronika , Nowotny Marcin , Butala Matej
Published: November 2024

An innovative approach based on the catalytic activity of polymerase AbiK from Lactococcus lactis, enabling customized DNA synthesis for data storage.
Pervaporation-driven electrokinetic energy harvesting using poly(dimethylsiloxane) microfluidic chips
Authors: Pingulkar Hrishikesh , Ayela Cédric , Salmon Jean-Baptiste
Published: November 2024

Harvesting electrokinetic energy from pervaporation-induced flows in PDMS artificial leaves: optimising the microchannel network and demonstrating water cavitation for pressure drops of about 1 bar.
Polynorepinephrine nanoparticles activate vascular smooth muscle alpha-1 adrenergic receptors
Authors: Kollath Vinayaraj Ozhukil , Pulakazhi Venu Vivek Krishna , Saifeddine Mahmoud , Mihara Koichiro , Hirota Simon A. , Hollenberg Morley D. , Karan Kunal
Published: November 2024

Norepinephrine polymerized into quantum dot-like, fluorescent nanoparticles demonstrates receptor-selective, bio-activity by inducing muscle contraction in intact mouse aorta and aorta-derived cultured smooth muscle cells.
Optimized hot injection and HCl purification for high quality Cu2ZnSnS4 nanoparticles
Authors: Husien Amin Hasan , Tseberlidis Giorgio , Trifiletti Vanira , Fabbretti Elisa , Mostoni Silvia , McGettrick James , Watson Trystan , Po Riccardo , Binetti Simona
Published: November 2024

Cu2ZnSnS4 (CZTS) is a narrow band gap, non-toxic, and environmentally friendly semiconductor with important properties for photovoltaic and electro-/photo-catalytic applications.
The distinguishing effect of the magnetic states of cobalt on the performance of single-molecule magnet behaviors in closely related CoIIIDyIII and CoIIDyIII complexes
Authors: Panja Anangamohan , Jagličić Zvonko , Herchel Radovan , Jana Narayan Ch. , Brandão Paula , Pramanik Kuheli
Published: November 2024

This is the first reported instance of dinuclear Co–Dy systems exhibiting variable oxidation states of the cobalt center within a similar ligand framework, where the distinct oxidation states of the cobalt center play a pivotal role in SMM behavior.
Construction of epitaxial heterogeneous interfaces of Ni-MoS2/N-doped porous carbon rods/CC for an efficient hydrogen evolution reaction
Authors: Yang Xin , Hao Ruihua , Han Yu , Tian Jingyang , Ge Xiangbin , Cao Minghui , Wang Jingwei , Lin Chong
Published: November 2024

The heterogeneous interfaces of Ni-MoS2/N-doped porous carbon rods/carbon cloth were developed for an efficient hydrogen evolution reaction.
Glucose-doped calcium carbonate nanospheres: a new signal-transduction tag for nano-labelled immunosorbent assay (NLISA)
Authors: Chen Yue , Li Bin , Ge Lilin , Cai Fan , Tang Dianping , Yao Lin
Published: November 2024

An innovative signal-transduction tag with glucose-doped calcium carbonate nanospheres was utilized as the label of a secondary antibody to design a nano-labelled immunosorbent assay (NLISA) of a carcinoembryonic antigen.
Debottlenecking cytochrome P450-dependent metabolic pathways for the biosynthesis of commercial natural products
Authors: Germann Susanne M. , Holtz Maxence , Jensen Michael Krogh , Acevedo-Rocha Carlos G.
Published: November 2024

Exploring metabolic and protein engineering solutions, this article discusses breakthroughs in enhancing cytochrome P450 performance, paving the way for more sustainable and efficient bioprocesses in natural product manufacturing.
In situ transmission electron microscopy insights into nanoscale deformation mechanisms of body-centered cubic metals
Authors: Li Hai , Sheng Ming , Luo Kailin , Liu Min , Tan Qiuyang , Chen Sijing , Zhong Li , Sun Litao
Published: November 2024

A schematic summary of deformation mechanisms and their interrelationships in BCC metals by in situ TEM is provided.
Why is thiol unexpectedly less reactive but more selective than alcohol in phenanthroline-catalyzed 1,2-cis O- and S-furanosylations?
Authors: Ramakrishna Boddu S. , Rani Neha , Xu Hengfu , Alan-Lee Cyrus , Schlegel H. Bernhard , Nguyen Hien M.
Published: November 2024

Thiol is less reactive but more selective than alcohol. Alcohol-OH forms a stronger hydrogen bond with displaced bromide anion than thiol-SH, contributing to the difference in their reactivity and selectivity.
Assembly-controlled supramolecular aggregation-induced emission systems based on amphiphilic block polymer hosts
Authors: Zhu Yu-Qi , Chen Zhong-Yuan , Zhou Zhi-Wei , Chen Zhaojun , Wu Ming-Xue , Wang Xing-Huo
Published: November 2024

A series of adjustable amphiphilic block polymer hosts with pillar[5]arene units were precisely designed via controlled radical polymerization. Well-defined supramolecular vesicles and/or micelles were constructed with enhanced optical performance.
Identifying magnetic phases in chemically ordered and disordered FeAl thin films
Authors: Zarzycki A. , Anwar M. S. , Bali R. , Potzger K. , Krupinski M. , Marszalek M.
Published: November 2024

Ferromagnetic (FM) and spin-glass (SG) phases coexist in spatially modulated chemically disordered Fe60Al40 thin films. Low-temperature magnetic interactions vary from uncoupled to exchange-spring behavior, depending on phase composition.
Silicotungstate@ZIF-67 as an effective catalyst for an extraction and oxidative desulfurization system
Authors: Xu Lijun , Tong Qian , Hu Bing
Published: November 2024

Through a simple room-temperature process, different amounts of Keggin-type quaternary ammonium silicotungstate were successfully encapsulated into the metal–organic framework (MOF) material ZIF-67.
Enhanced desulfurization performance of model fuel by Cu–ZnO/TiO2 heterostructure
Authors: Xu Jiaxin , Zheng Yongjie , Tian Jingzhi , Zhao Yunpeng , Zheng Heshan
Published: November 2024

A Cu/ZnO–TiO2 composite photocatalyst with a Z-type heterojunction was prepared by homogeneous grafting of ZnO nanoneedles onto the TiO2 surface by the hydrothermal method. The degradation rate of the target contaminant was 88.12%.
A simple redox model of low-T NO + CO adsorption onto Pd-CHA as effective passive NOx adsorbers
Authors: Iacobone Umberto , Gjetja Andrea , Usberti Nicola , Nova Isabella , Tronconi Enrico , Bounechada Djamela , Villamaina Roberta , Ruggeri Maria Pia , York Andrew P. E. , Mantarosie Loredana , Collier Jillian
Published: November 2024

By accounting for the redox chemistry in the NO and CO interaction with Pd-CHA, we develop a simple kinetic model that captures the dynamics of NO and CO adsorption at low T (100–200 °C) and the effects of T and H2O on the NO storage efficiency.
Why do some metal ions spontaneously form nanoparticles in water microdroplets? Disentangling the contributions of the air–water interface and bulk redox chemistry
Authors: Eatoo Muzzamil Ahmad , Wehbe Nimer , Kharbatia Najeh , Guo Xianrong , Mishra Himanshu
Published: November 2024

Claims of microdroplet-chemistry-driven spontaneous reduction of gold ions into nanoparticles are refuted. This chemical transformation takes place in the bulk phase and is accompanied by the oxidation of water into hydrogen peroxide.
Donor-free 9,10-dihydro-9,10-dialuminaanthracenes
Authors: Lückert Paula L. , Gilmer Jannik , Virovets Alexander , Lerner Hans-Wolfram , Wagner Matthias
Published: November 2024

Donor-free 9,10-dialuminaanthracenes were prepared and fully characterized with Al-bonded Me or Br substituents. The low steric demand of the Me group ensures high reactivity of the unprotected Al centers: the Al–Br bonds allow late derivatizations.
Sequence-defined phosphoestamers for selective inhibition of the KRASG12D/RAF1 interaction
Authors: Claringbold Bini , Vance Steven , Paul Alexandra R. , Williamson James , Garrett Michelle D. , Serpell Christopher J.
Published: November 2024

Protein–protein interactions (PPIs) drive numerous diseases. We present a new way to inhibit PPIs using high-throughput automated selection of sequence-defined polyphosphoesters, taking the oncogenic mutant KRAS/RAF interaction as a model.
Performance promotion strategies for wide bandgap perovskite solar cells
Authors: Zhang Jiawei , Fu Jiliang , Wang Kun , Zhang Chao , Wang Ya , Wang Rongbo , Zhao Juntao , Zhong Xingyuan , Ren Huizhi , Hou Guofu , Ding Yi , Zhao Ying , Zhang Xiaodan
Published: November 2024

In this review, we summarize the recent research related to WBG PSCs. Strategies are proposed, including composition engineering, additive engineering, passivation strategies, and interface engineering. Finally, we offer the future prospects.
Interpolyelectrolyte complexes of a biguanide cationic polyelectrolyte: formation of core/corona nanoparticles with double-hydrophilic diblock polyanion
Authors: Montes Patricia , Chopra Tania , Konefał Rafał , Hájovská Pavla , Lacík Igor , Raus Vladimír , Šlouf Miroslav , Uchman Mariusz , Štěpánek Miroslav
Published: November 2024

A novel biguanide-based cationic polyelectrolyte co-assembles with a double-hydrophilic polyanion in core/corona nanoparticles.
Towards a net-zero future: the chemical sciences across technology, education, and policy
Authors: Tolentino Amanda Mikaela Celestine
Published: November 2024

Addressing major sources of emissions hinges on cross-sectoral contributions from the chemical sciences, particularly in the form of technological advancement, outreach, and policy advocacy.
Chemical sciences: the key to a carbon-neutral future
Authors: Jorge Alexandre M. S.
Published: November 2024

The chemical sciences are key to unlocking a greener and sustainable planet by driving breakthroughs in clean energy production, eco-friendly industrial practices, and environmentally responsible agriculture.
Utilizing advancements in chemical sciences for decarbonization: a pathway to sustainable emission and energy reduction
Authors: Mwende Johnson Faith
Published: November 2024

Carbon capture and utilization, green chemistry and catalysis for clean energy, offer sustainable pathways for industrial decarbonization, enabling efficient storage and conversion of renewable energy.
Chemical advances in transforming pollutants into new materials
Authors: Daitx Tales da Silva
Published: November 2024

Advances in the capture and transformation of pollutants into new materials and their key role in achieving more sustainable agricultural practices.
Recent advances in noble-metal-free bifunctional oxygen electrode catalysts
Authors: Liu Hengqi , Xiong Rui , Ma Shengyu , Wang Ran , Liu Zhiguo , Yao Tai , Song Bo
Published: November 2024

This article reviews advancements in non-precious metal bifunctional oxygen electrocatalysts, focusing on the pros and cons of carbon materials, transition metal compounds, composites, active site density, and design principles.
Macromolecular crowding and bicarbonate enhance the hydrogen peroxide-induced inactivation of glyceraldehyde-3-phosphate dehydrogenase
Authors: Bloemen Rebecca H. J. , Radi Rafael , Davies Michael J. , Fuentes-Lemus Eduardo
Published: November 2024

The active site Cys residue in glyceraldehyde-3-phosphate dehydrogenase (GAPDH) is sensitive to oxidation by hydrogen peroxide (H2O2), with this resulting in enzyme inactivation. This re-routes the carbon flux from glycolysis to the pentose phosphate pathway favoring the formation of NADPH and synthetic intermediates required for antioxidant defense and repair systems. Consequently, GAPDH inactivation serves as a redox switch for metabolic adaptation under conditions of oxidative stress. However, there is a major knowledge gap as to how GAPDH is efficiently oxidized and inactivated, when the increase in intracellular H2O2 is modest, and there is a high concentration of alternative (non-signaling) thiols and efficient peroxide removing systems. We have therefore explored whether GAPDH inactivation is enhanced by two factors of in vivo relevance: macromolecular crowding, an inherent property of biological environments, and the presence of bicarbonate, an abundant biological buffer. Bicarbonate is already known to modulate H2O2 metabolism via formation of peroxymonocarbonate. GAPDH activity was assessed in experiments with low doses of H2O2 under both dilute and crowded conditions (induced by inert high molecular mass polymers and small molecules), in both the absence and presence of 25 mM sodium bicarbonate. H2O2-induced inactivation of GAPDH was observed to be significantly enhanced under macromolecular crowding conditions, with bicarbonate having an additional effect. These data strongly suggest that these two factors are of major importance in redox switch mechanisms involving GAPDH (and possibly other thiol-dependent systems) within the cellular environment.
A special issue of Essays in Biochemistry on AMPK and AMPK-related kinases
Authors: Salt Ian P. , Carling David
Published: November 2024

In eukaryotic cells, AMP-activated protein kinase (AMPK) plays a central role in responding to nutrient limitation by switching-off ATP-consuming (anabolic) pathways and switching-on ATP generating (catabolic) pathways. Over the last 30 years or so, a considerable body of research has been carried out that has provided us with a wealth of knowledge regarding the regulation and role of AMPK. Despite this, there is still much to learn about AMPK and the field remains highly active, with many groups around the world continuing to explore new roles for AMPK, providing insight into its biological function. This review series was inspired by recent AMPK-focused meetings in Scotland (2022) and Australia (2023) and draws on some of the research presented at those meetings.
The Impact of Clear and Loud Speech Cues on Acoustic and Perceptual Features of Speech Production in Adolescents With Down Syndrome
Authors: Darling-White Meghan , McHugh Allison
Published: November 2024

Purpose:

There are few evidence-based speech interventions designed to alter speech production in a way that ultimately results in increased speech intelligibility in adolescents with Down syndrome (DS). The primary purpose of this study was to examine the impact of clear and loud speech cues on acoustic and perceptual features of speech production in adolescents with DS.

Method:

Eight adolescents diagnosed with DS repeated sentences of varying lengths in three conditions: habitual, big mouth (i.e., clear speech), and strong voice (i.e., loud speech). Four hundred eighty adult listeners (20 listeners per adolescent per condition) provided orthographic transcriptions of adolescent's speech, which were used to calculate intelligibility scores. Acoustic measures of speech rate, articulation rate, proportion of time spent pausing, vocal intensity, and fundamental frequency were calculated for each sentence.

Results:

The big mouth condition resulted in significantly increased intelligibility, slowed speech and articulation rates, increased pauses, increased vocal intensity, and increased fundamental frequency. The strong voice condition resulted in significantly increased vocal intensity and fundamental frequency, but no other changes. Speech rate was the only variable that explained any of the variance in intelligibility.

Conclusions:

Adolescents with DS respond differently to clear and loud speech cues. In particular, clear speech cues resulted in significant increases in intelligibility, but loud speech cues did not. Clear speech cues hold promise as an intervention strategy for adolescents with DS.
Dynamic hierarchical intrusion detection system for internet of vehicle on edge computing platform
Authors: S Syed Sabir Mohamed , Gunasekaran Saranraj , Chinnamuthu Rani , Singh Gavendra
Published: November 2024

In recent days, the Internet of Vehicles (IoV) and its network of connected automobiles have revealed several new security risks. Classical intrusion detection systems face challenges in identifying intrusions due to the growing number of vehicles, the dynamic nature of IoV, and limited resources. A hierarchical clustering method allows dividing the IoV network into clusters. The elements that determine the outcome are the geographical proximity and the traffic density. It is called the Dynamic Hierarchical Intrusion Detection Framework (DHIDF) for the IoV. To protect infrastructure and passengers, an IoV‐specific DHIDF using edge computing has been proposed. Because of this, anomaly detection and localised assessment of danger will become less required. The application of DHIDF on a large scale inside the ecosystem of IoV is not entirely out of the question. The term encompasses several subfields, including intelligent transportation networks (ITNs), smart city infrastructure, fleet management, transportation, and autonomous vehicle systems. The efficacy of DHIDF is assessed through simulations that replicate current and potential future threats, including those related to the Internet of Things. Analysis of key performance parameters, including response time, detection accuracy, asset utilization, and scalability, has been conducted to assess the system's feasibility and durability.
The restoration strategy for multiple faults in active distribution networks considering road‐network coupling
Authors: Liu Weiyan , Liu Hengyu , Hu Zhe , Luo Yanhong
Published: November 2024

This brief investigates the multi‐point fault repair problem in active distribution networks, establishing resilience assessment metrics and constructing a fault repair mathematical model with road network coupling. An improved genetic algorithm is proposed, utilizing a comparison crossover operator and population information entropy. Compared to traditional algorithms, the comparison crossover operator preserves high‐quality genes, while population information entropy maintains diversity, preventing the algorithm from converging on local optima. Simulation analysis demonstrates that the proposed fault repair method can restore normal power supply to distribution network lines within a short period and offers significant advantages in fault repair tasks.
A novel partitioned hybrid PWM strategy to reduce the common‐mode voltage in three‐level neutral‐point‐clamped inverters
Authors: Song Cheng , Wang Libo , Du Jinhua
Published: November 2024

To reduce the common‐mode voltage (CMV) generated during the operation of the three‐level neutral‐point‐clamped (3L‐NPC) inverters, this study proposes a partitioned hybrid pulse width modulation (PHPWM) strategy. In this strategy, the three‐level vector space is divided into high‐modulation region and low‐modulation region according to the modulation index. The reference voltage is synthesized by only medium and small basic vectors with low CMV magnitude. In the low‐modulation region, a clamped level method and a five‐segment asymmetric switching sequence are adopted to reduce the loss and current distortion. In the high‐modulation region, it repartitions the vector space by medium vectors and takes a seven‐segment asymmetric switching sequence to reduce the loss and distortion slightly. The simulation results for the PHPWM strategy and the other two strategies are compared to demonstrate the superiority of PHPWM. The experiment results verify its feasibility. The results indicate that the PHPWM is capable of restricting the CMV within 1/6 of the DC‐linkage voltage and it can make a balance between efficiency and output total harmonic distortion.
Simulating the LOcal Web (SLOW)
Authors: Böss Ludwig M. , Dolag Klaus , Steinwandel Ulrich P. , Hernández-Martínez Elena , Khabibullin Ildar , Seidel Benjamin , Sorce Jenny G.
Published: November 2024

Aims. Detecting diffuse synchrotron emission from the cosmic web is still a challenge for current radio telescopes. We aim to make predictions about the detectability of cosmic web filaments from simulations.

Methods. We present the first cosmological magnetohydrodynamic simulation of a 500 h−1 c Mpc volume with an on-the-fly spectral cosmic ray (CR) model. This allows us to follow the evolution of populations of CR electrons and protons within every resolution element of the simulation. We modeled CR injection at shocks, while accounting for adiabatic changes to the CR population and high-energy-loss processes of electrons. The synchrotron emission was then calculated from the aged electron population, using the simulated magnetic field, as well as different models for the origin and amplification of magnetic fields. We used constrained initial conditions, which closely resemble the local Universe, and compared the results of the cosmological volume to a zoom-in simulation of the Coma cluster, to study the impact of resolution and turbulent reacceleration of CRs on the results.

Results. We find a consistent injection of CRs at accretion shocks onto cosmic web filaments and galaxy clusters. This leads to diffuse emission from filaments of the order Sν ≈ 0.1 μJy beam−1 for a potential LOFAR observation at 144 MHz, when assuming the most optimistic magnetic field model. The flux can be increased by up to two orders of magnitude for different choices of CR injection parameters. This can bring the flux within a factor of ten of the current limits for direct detection. We find a spectral index of the simulated synchrotron emission from filaments of α ≈ −1.0 to –1.5 in the LOFAR band.
Driven two-fluid slow magnetoacoustic waves in the solar chromosphere with a realistic ionisation profile
Authors: Niedziela R. , Murawski K. , Poedts S.
Published: November 2024

Context. This study was carried out in the context of chromosphere heating.

Aims. This paper aims to discuss the evolution of driven slow magnetoacoustic waves (SMAWs) in the solar chromosphere modelled with a realistic ionisation profile and to consider their potential role in plasma heating and the generation of plasma outflows.

Methods. Two-dimensional (2D) numerical simulations of the solar atmosphere are performed using the JOANNA code. The dynamic behaviour of the atmospheric plasma is governed by the two-fluid equations (with ionisation and recombination terms taken into account) for neutrals (hydrogen atoms) and ions (protons)+electrons. The initial atmosphere is described by a hydrostatic equilibrium (HE) supplemented by the Saha equation (SE) and embedded in a fanning magnetic field. This initial equilibrium is perturbed by a monochromatic driver which operates in the chromosphere on the vertical components of the ion and neutral velocities.

Results. Our work shows that the HE+SE model results in time-averaged (net) plasma outflows in the top chromosphere, which are larger than their pure HE counterpart. The parametric studies demonstrate that the largest chromosphere temperature rise occurs for smaller wave driving periods. The plasma outflows exhibit the opposite trend, growing with the driver period.

Conclusions. We find that the inclusion of the HE+SE plasma background plays a key role in the evolution of SMAWs in the solar atmosphere.
Chemo-dynamics of the stellar component of the Sculptor dwarf galaxy
Authors: Arroyo-Polonio José María , Battaglia Giuseppina , Thomas Guillaume F. , Pascale Raffaele , Tolstoy Eline , Nipoti Carlo
Published: November 2024

Aims. Recently, both the presence of multiple stellar chemo-kinematic components and rotation in the Sculptor dwarf spheroidal galaxy have been put into question. Therefore, we re-examine the chemo-kinematic properties of this galaxy, making use of the best spectroscopic dataset available containing both the line-of-sight velocities and metallicities of individual stars.

Methods. We carried out a detailed, quantitative analysis on a recent spectroscopic dataset from the literature that contains high precision velocities and metallicities for 1339 members of Sculptor. In particular, we assessed whether Sculptor is best represented by a single stellar population with a negative metallicity gradient or by the super-position of two or more components with a different mean metallicity, spatial distribution, and kinematic properties. For this analysis, we also include the incompleteness of the spectroscopic dataset.

Results. We find that Sculptor is better described by a two-population model than by a single-population model with a metallicity gradient. Moreover, given the assumptions of the current modeling, we find evidence of a third population, composed of few stars, that is more extended and metal-poor than the two other populations. This very metal-poor group of stars shows a shift of ~15 km s−1 in its average line-of-sight velocity (vlos) with respect to the rest of the galaxy. We discuss several possible origins for this new population, finding a minor merger as the most likely one. We also find a vlos gradient of 4.0−1.5+1.5 km s−1 deg−1 but its statistical evidence is inconclusive and, moreover, its detection is partially driven by the group of stars with off-set velocities.
A kinematical study of the launching region of the blueshifted HH 46/47 outflow with SINFONI K-band observations
Authors: Birney M. , Dougados C. , Whelan E. T. , Nisini B. , Cabrit S. , Zhang Y.
Published: November 2024

Context. Studying outflows is important, as they may significantly contribute to angular momentum removal from a star-disc system and thus affect disc evolution and planet formation.

Aims. To investigate the different outflow components, including the collimated jet, wide-angled molecular outflow, and outflow cavity, of the Class I HH 46/47 outflow system, we focused on their kinematics.

Methods. We present near-infrared (NIR) K-band integral field observations of the blueshifted HH 46/47 outflow base obtained using VLT/SINFONI with an angular resolution of 0.​​″81. Our analysis focuses on [Fe II], H2 1−0 S(1), and Br-γ emission. We employed a wavelength recalibration technique based on OH telluric lines in order to probe the kinematics of the wide-angled flow with an accuracy of ∼1 km s−1–3 km s−1.

Results. We confirmed a velocity gradient of ∼ 10 km s−1 transverse to the outflow direction in the wide-angled H2 outflow cavity. We find that the H2 cavity peaks at radial velocities of ∼−15 km s−1 to −30 km s−1, and that the atomic jet peaks at vrad ∼ −210 km s−1. The outflow exhibits a layered structure: The high-velocity [Fe II] and Br-γ jet is surrounded by a wide-angled H2 outflow cavity that is in turn nested within the continuum emission and CO molecular outflow. The continuum emission and H2 outflow cavity are asymmetric with respect to the jet axis.

Conclusions. We propose that the origin of the asymmetries and the velocity gradient detected in the wide-angled H2 cavity is due to a wide-angled outflow or successive jet bowshocks expanding into an inhomogeneous ambient medium or the presence of a secondary outflow. We eliminated outflow rotation as an exclusive origin of this velocity gradient due to large specific angular momenta values, J(r) ≈ 3000−4000 km s−1 au, calculated from 1″ to 2″ along the outflow and the fact that the sense of apparent rotation we detected is opposite to that of the CO envelope emission. The observations reveal the complexities inherent in outflow systems and the risk of attributing transverse velocity gradients solely to rotation.