bluuebunny/crossref_metadata_2025_split huggingface dataset:
Transition Metal Anchored Novel Holey Boron Nitride Analogues as Single‐Atom Catalysts for the Hydrogen Evolution Reaction
Authors: Karthikraja Esackraj , Chowdhury Chandra , Nulakani Naga Venkateswara Rao , Ramanujam Kothandaraman , Vaidyanathan V. G. , Subramanian Venkatesan 
Published: November 2024

AbstractThe increasing global energy demand and environmental pollution necessitate the development of alternative, sustainable energy sources. Hydrogen production through electrochemical methods offers a carbon‐free energy solution. In this study, we have designed novel boron nitride analogues (BNyne) and investigated their stability and electronic properties. Furthermore, the incorporation of transition metals (TM) at holey sites in these analogues was explored, revealing their potential as promising electrocatalysts for the hydrogen evolution reaction (HER). The inclusion of transition metals significantly enhances their structural stability and electronic properties. The TM‐anchored BNynes exhibit optimal Gibbs free energy changes (ΔGH) for effective HER performance. Additionally, the favorable alignment of d‐band centers near the Fermi level supports efficient hydrogen adsorption. Machine learning models, particularly the Random Forest model, have also been employed to predict ΔGH values with high accuracy, capturing the complex relationships between material properties and HER efficiency. This dual approach underscores the importance of integrating advanced computational techniques with material design to accelerate the discovery of effective HER catalysts. Our findings highlight the potential of these tailored boron nitride analogues to enhance electrocatalytic applications and improve HER efficiency.
Three‐body confrontation differential game for an aggressive attacker
Authors: Luo Hongbing , Li Kun , Di Jian 
Published: November 2024

AbstractIn this work, we study the three‐body confrontation differential game, in which an Attacker attempts to capture a Target while a Defender guards the latter. We decompose the three‐body game into two subgames based on the game of kind theory: the included angle game and the distance ratio game. By integrating the Apollonius circle with these subgames, we define the semipermeable surface and infer the optimal guidance strategies for the three players on this surface. Unlike existing methods, our method effectively addresses the coupling relationship between the target, defender, and attacker, resulting in greater applicability. Based on the derived semipermeable surface, the conditions for the three players to win the game are also presented. These winning conditions are comprehensively considered from both lines of sight, including the angle and the ratio between the Attacker–Target distance and the Attacker–Defender distance, thereby providing a game solution through an analysis of the players' dynamics. From the perspective of viewing angle ratio, our method bridges the gap in the viewing angle game outcomes compared to existing methods. To demonstrate the effectiveness of our method, we provide simulation examples that illustrate the three‐body confrontation game in various scenarios.
Epigenetic and Immune Profile Characteristics in Sinonasal Undifferentiated Carcinoma
Authors: Ryu Hyang Joo , Lee Chung , Yoon Sun Och 
Published: November 2024

ABSTRACTIntroductionSinonasal undifferentiated carcinoma (SNUC) is a rare and highly aggressive malignancy originating in the nasal cavity and paranasal sinuses. Its pathogenesis and immune characteristics remain poorly understood.ObjectivesThis study investigates the molecular aspects of SNUC, focusing on tumorigenesis and immunity.MethodsFor this purpose, spatial transcriptome analysis was employed to compare the gene expression profiles of SNUC tumor cells with those of normal epithelial cells, as well as to compare tumor‐infiltrating immune cells with immune cells from normal, tumor‐free tissue areas. For validation, next‐generation sequencing tests and clinical sample studies were conducted.ResultsSpatial transcriptome analysis revealed notable upregulation of EZH2 and the histone family gene such as H3C2 (H3‐clustered histone 2) in SNUC tumor cells. Additionally, gene set enrichment analysis identified significant activations in the histone deacetylase (HDAC) signaling pathway, histone acetyltransferase (HAT) pathway, polycomb repressive complex 2 (PRC2), and DNA methylation pathways. A notable decrease was observed in downregulated genes and pathways, including the mucin family of protein genes, the keratin protein gene, and the mucin glycosylation pathway. Next‐generation sequencing did not reveal specific genetic mutations within these pathways, although mutations such as IDH2 R172S were noted. Clinical SNUC tissues confirmed increased immunoexpression of EZH2 and PRC2 markers. Analysis of tumor immunity revealed a characteristic immune cell signature, with a notable predominance of naïve B cells, macrophages, CD8 memory T cells, and Tregs in the SNUC microenvironment, alongside the increased expression of LAG3 in tumor‐infiltrating immune cells.ConclusionOur study suggests epigenetic mechanisms, particularly via EZH2, play a crucial role in SNUC carcinogenesis. Furthermore, distinctive immune cell profiles in SNUC point to potential immune‐related characteristics of this malignancy.
A Facial Motion Retargeting Pipeline for Appearance Agnostic 3D Characters
Authors: Zhu ChangAn , Joslin Chris 
Published: November 2024

ABSTRACT3D facial motion retargeting has the advantage of capturing and recreating the nuances of human facial motions and speeding up the time‐consuming 3D facial animation process. However, the facial motion retargeting pipeline is limited in reflecting the facial motion's semantic information (i.e., meaning and intensity), especially when applied to nonhuman characters. The retargeting quality heavily relies on the target face rig, which requires time‐consuming preparation such as 3D scanning of human faces and modeling of blendshapes. In this paper, we propose a facial motion retargeting pipeline aiming to provide fast and semantically accurate retargeting results for diverse characters. The new framework comprises a target face parameterization module based on face anatomy and a compatible source motion interpretation module. From the quantitative and qualitative evaluations, we found that the proposed retargeting pipeline can naturally recreate the expressions performed by a motion capture subject in equivalent meanings and intensities, such semantic accuracy extends to the faces of nonhuman characters without labor‐demanding preparations.
Photodynamic Inactivation of Bacteria Using Nickel(II) Complexes with Catecholate and Phenanthroline Ligands
Authors: Devraj Prakashchandra Raval , Rai Rohit , Ali Mandal Arif , Dhar Prodyut , Banerjee Samya , Sarkar Tukki , Nagendra Babu Bathini 
Published: November 2024

AbstractMetal complexes activated by light can combat infections by triggering the photodynamic inactivation of bacteria. Herein, we report six mixed‐ligand nickel(II) complexes with the formulation [Ni(NN)2(L)] (1–6), where NN represents an N,N‐donor phenanthroline ligand, specifically 1,10‐phenanthroline (phen in 1, 2), dipyrido[3,2‐d:2’,3’‐f]quinoxaline (dpq in 3, 4), and dipyrido[3,2‐a:2’,3’‐c]phenazine (dppz in 5, 6), while L is an O,O donor bidentate ligand derived from catechol (cat2−, in 1, 3, 5) or esculetin (esc2−, in 2, 4, 6). The paramagnetic d8 octahedral complexes demonstrated good dark and photostability in the solution phase and exhibited significant light absorption in the visible (400–700 nm) region. When exposed to low‐energy visible light, these complexes demonstrated significant photodynamic inactivation activity against both Gram‐(+) Staphylococcus aureus (S. aureus) and Gram‐(−) Escherichia coli (E. coli) bacteria. This resulted in minimum inhibitory concentration (MIC) values ranging from 0.31–9.49 μM. The activity was caused by the cell‐damaging singlet oxygen species produced by the complexes under light exposure. Notably, the complexes showed no bacterial inhibition activity under dark conditions. This study marks the first examples of Ni(II) complexes designed for light‐triggered antibacterial activity, illuminating the path for Ni(II)‐based non‐macrocyclic complexes for antibacterial PDT applications.
Improved Oxygen Reduction Reaction Activity of Graphene via Mechanochemical Activation and Halogen‐Doping
Authors: Prado Desiree Mae S. , Li Guangfu , del Rosario Julie Anne D. , Ocon Joey D. , Abel Chuang Po‐Ya 
Published: November 2024

AbstractThere has been an increased effort to replace the expensive and rare platinum and platinum group metals to speed up the sluggish oxygen reduction reaction (ORR) kinetics, which limits the efficiency of fuel cells. One class of promising Pt‐alternative catalysts for ORR is metal‐free halogen‐doped carbon materials. Herein, bromine‐doped and iodine‐doped graphene were synthesized via mechanochemical activation. The synthesized samples exhibited sub‐rounded particles. Mechanical activation via ball milling increased the specific surface area of graphene by reducing particle size. Ball milling also enhanced dopant dispersibility and increased surface roughness, though it reduced surface area compared to ball‐milled graphene, likely due to the size difference between carbon and halogen atoms. Among the synthesized catalysts, iodine‐doped graphene exhibits the highest limiting current density of 1.806 mA cm−2 with the highest ORR onset potential of 0.74 V vs reversible hydrogen electrode (RHE). The iodine‐doped graphene also showed good stability after 1000 cycles of accelerated degradation test. The enhanced ORR performance of iodine‐doped graphene was reached using the optimized iodine‐to‐graphene mass ratio of 4 : 1 after 48 h ball milling time.
Stepwise Construction of Supramolecular A2B4‐Type Miktoarm Star Copolymers with a Cobalt Phthalocyanine Core
Authors: Zhong Xinhao , Cheng Hsu‐Tzu , Chueh Chu‐Chen , Takeuchi Masayuki , Aimi Junko 
Published: November 2024

AbstractSupramolecular interactions between polymers play a crucial role in the construction of three‐dimensional polymer structures with unique physical and chemical properties. In this study, we have fabricated a novel supramolecular miktoarm star copolymer (μ‐star) with a cobalt(II) phthalocyanine (CoPc) core using metal‐ligand coordination. Axial coordination of the terminal pyridyl group of poly(methyl methacrylate) with the CoPc core of four‐armed star‐shaped polystyrene provided AB4‐ and A2B4‐type μ‐stars through stepwise complexation. The spin‐coated polymer films from mixed solutions of CoPcPS4 and pyPMMA in 1 : 1 or 1 : 2 mass ratios exhibited phase‐separated nanodomains with smooth surfaces. Supramolecular interactions in polymer systems provide a unique topology to polymers and affect their bulk morphology.
Selenocompounds as Potent Efflux Pump Inhibitors on Gram‐positive Bacteria
Authors: Kincses Annamária , Szemerédi Nikoletta , Benito‐Lama Miguel , Dózsai Dávid , Csonka Ákos , Domínguez‐Álvarez Enrique , Spengler Gabriella 
Published: November 2024

AbstractIn recent years, selenocompounds have gained increasing attention as potential anticancer and antibacterial agents. Several selenoderivatives have been confirmed to act as MDR efflux pump inhibitors, based on their in vitro results against the bacterial AcrAB‐TolC system and the cancer MDR efflux pump P‐glycoprotein. Efflux pumps can contribute directly or indirectly to the virulence of bacteria, as they can reduce the intracellular concentration of antibacterial substances by expelling them out of the cell. The present work aims to study the antibacterial and efflux pump inhibiting properties of four families of selenoesters, namely aspirin‐selenoesters, phenone‐selenoesters, hydroxy‐selenoesters, and benzyl‐selenoesters. The real‐time ethidium bromide accumulation assay confirmed that these derivatives inhibited the efflux systems of methicillin‐resistant Staphylococcus aureus (MRSA) without exerting any antibacterial effect. The relative expression of efflux pump gene of NorA transporter was also monitored in the presence of the most potent derivatives on reference S. aureus, finding that these derivatives could change the expression of the tested efflux pump gene. Regarding the anti‐biofilm activity, aspirin‐selenoesters, benzyl‐selenoesters, and hydroxy‐selenoesters could efficiently inhibit the biofilm production of the MRSA strain. It can be concluded that selenocompounds could act as efflux pump inhibitors, thus reducing the virulence of biofilm‐producing bacteria.
ChemPrice, a Python Package for Automated Chemical Price Search
Authors: Cihan Sorkun Murat , Saliou Baptiste , Er Süleyman 
Published: November 2024

AbstractThe open‐access movement in chemistry has led to a surge in publicly accessible data repositories such as PubChem and ChemSpider, housing more than 100 million chemical compounds. These repositories are invaluable for large‐scale virtual screening but lack crucial pricing information, a vital economic aspect influencing commercial decisions. Currently, these databases merely provide hyperlinks to vendor websites for pricing details, necessitating manual exploration due to the diverse structures of vendor websites, making automated data extraction impractical. To tackle this challenge, we introduce ChemPrice, a Python package that streamlines the collection of pricing data through the integration of ChemSpace, Mcule, and Molport platforms that provide up‐to‐date price information from over 100 suppliers. ChemPrice standardizes pricing units, offering consolidated and best‐pricing information for specified compounds. Its modular design facilitates integration into automated virtual screening workflows, and a user‐friendly web interface caters to those with limited coding skills, enabling easy compound list uploading and pricing data retrieval. This innovation addresses the complexity of collecting compound prices and enables integration into the virtual screening code workflows, providing a valuable resource for a wide community of users seeking comprehensive and up‐to‐date pricing information to enhance their decision‐making processes.
AI Based Resource Management for 5G Network Slicing: History, Use Cases, and Research Directions
Authors: Dubey Monika , Singh Ashutosh Kumar , Mishra Richa 
Published: November 2024

ABSTRACT5G, 6G, and beyond networks promise to support vertical industrial services with strict QoS parameters, but the hardware‐based "one‐size‐fits‐all" model of legacy networks lacks the flexibility needed for diverse services. The foundation of 5G networks lies in softwarization, with network slicing, Software Defined Networking (SDN), and Network Function Virtualisation (NFV) serving as its core components. The network‐slicing‐based shared network environment necessitates an intelligent and flexible resource management approach. In this case, traditional approaches are no longer suitable for dealing with a dynamic network environment. With recent advancements, AI‐based approaches have the potential to manage resources autonomously. This paradigm shift underscores the need for deep and extensive investigation. However, existing literature on this subject is fragmented and lacks a cohesive overview of network slicing. To address these gaps, our review paper aims to provide a comprehensive scope of network slicing in a unified manner. In this sequence at first, this paper presented a conceptual overview of network slicing and enabling technologies, including SDN, NFV, and edge computing. Secondly, this paper identifies the relevant phases of resource management and presents AI‐based resource management for network traffic classification, admission, allocation, and scheduling. Finally, it also discusses the deployment of network slicing‐enabled key use cases and their practical deployment, the research gap, and open research challenges. To the best of our knowledge, this is the first attempt to critically analyze and present a consolidated review of the state of the art in network slicing resource management modules and network slicing‐enabled key industrial use cases. This paper aims to guide researchers in developing innovative solutions and assist network players in the practical deployment of network slices for industrial applications.
17O NMR Spectroscopy Reveals CO2 Speciation and Dynamics in Hydroxide‐Based Carbon Capture Materials
Authors: Rhodes Benjamin J. , Schaaf Lars L. , Zick Mary E. , Pugh Suzi M. , Hilliard Jordon S. , Sharma Shivani , Wade Casey R. , Milner Phillip J. , Csányi Gábor , Forse Alexander C. 
Published: November 2024

AbstractCarbon dioxide capture technologies are set to play a vital role in mitigating the current climate crisis. Solid‐state 17O NMR spectroscopy can provide key mechanistic insights that are crucial to effective sorbent development. In this work, we present the fundamental aspects and complexities for the study of hydroxide‐based CO2 capture systems by 17O NMR. We perform static density functional theory (DFT) NMR calculations to assign peaks for general hydroxide CO2 capture products, finding that 17O NMR can readily distinguish bicarbonate, carbonate and water species. However, in application to CO2 binding in two test case hydroxide‐functionalised metal‐organic frameworks (MOFs) – MFU‐4l and KHCO3‐cyclodextrin‐MOF, we find that a dynamic treatment is necessary to obtain agreement between computational and experimental spectra. We therefore introduce a workflow that leverages machine‐learning force fields to capture dynamics across multiple chemical exchange regimes, providing a significant improvement on static DFT predictions. In MFU‐4l, we parameterise a two‐component dynamic motion of the bicarbonate motif involving a rapid carbonyl seesaw motion and intermediate hydroxyl proton hopping. For KHCO3‐CD‐MOF, we combined experimental and modelling approaches to propose a new mixed carbonate‐bicarbonate binding mechanism and thus, we open new avenues for the study and modelling of hydroxide‐based CO2 capture materials by 17O NMR.
Two‐Photon Absorption Switches Based on Protonation of Pyrimidine Derivatives
Authors: Sdralias Lampros , Katsidas Alexandros , Polyzos Ioannis , Bonnaud Thibault , Noirbent Guillaume , Achelle Sylvain , Fakis Mihalis 
Published: November 2024

AbstractThe photophysical and two‐photon absorption (TPA) properties of five push‐pull pyrimidine derivatives were studied upon protonation with trifluoroacetic acid (TFA). The pyrimidine heterocycles have been used as the protonation sites and electron acceptors while methoxy groups were employed as electron donors. Steady state and fluorescence time‐resolved spectroscopy from femtoseconds to nanoseconds have been used together with the two‐photon excited fluorescence method. Protonation with TFA resulted in red‐shifted absorption and fluorescence spectra as well as to an acceleration of the excited state dynamics. The TPA properties showed a remarkable enhancement upon protonation with a ten‐times increase of the TPA cross sections due to an increased intramolecular charge transfer. Our results demonstrate the potential of pyrimidine chromophores to be used as protonation tunable non‐linear optical chromophores.
Incorporating stressor interactions into spatially explicit cumulative impact assessments
Authors: Stockbridge Jackson , Jones Alice R. , Brown Christopher J. , Doubell Mark J. , Gillanders Bronwyn M. 
Published: November 2024

AbstractHuman‐induced stressors are impacting the oceans and reducing the biodiversity of marine ecosystems. The many stressors affecting marine environments do not act in isolation. However, their cumulative impact is difficult to predict. Most of the available methods for quantifying cumulative impacts on marine ecosystems sum the impact of individual stressors to estimate cumulative impact. We demonstrate how experimental evidence from interacting stressors can be accounted for in cumulative impact assessments. We adapted a widely used additive model to incorporate nonadditive stressor interactions into a marine spatially explicit cumulative impact assessment for seagrasses. We combined experimental data on the impact of multiple stressors with spatial data on stressor intensity to test whether stressor interactions impact seagrasses in a case study region in South Australia. We also assessed how uncertainty about cumulative impacts changes when uncertainty in stressor interactions is included in the impact mapping. The results from an additive spatial cumulative impact assessment model were compared with results from the model incorporating interactions. Cumulative effects from the interaction model were more variable than those produced by the additive model. Five of the 15 stressor interactions that we tested produced impacts that significantly deviated from those predicted by an additive model. Areas of our study region that showed the largest discrepancies between the additive and interactive outputs were also associated with higher uncertainty. Our study demonstrates that the inclusion of stressor interactions changes the pattern and intensity of modeled spatial cumulative impact. Additive models have the potential to misrepresent cumulative impact intensity and do not provide the opportunity for targeted mitigation measures when managing the interactive effects of stressors. Appropriate inclusion of interacting stressor data may have implications for the identification of key stressors and the subsequent spatial planning and management of marine ecosystems and biodiversity.
Purification and Characterization of Pinto Bean Protein Using Membrane Technology
Authors: Aliabbasi Neda , Diosady Levente L. , Emam‐Djomeh Zahra 
Published: November 2024

ABSTRACTPinto beans, an underutilized legume, are abundant in protein content and contain a variety of beneficial phytonutrients. However, the commonly used protein extraction method, alkaline extraction, is associated with several drawbacks. These drawbacks include low extraction yield and purity as well as the production of large amounts of wastewater that can lead to environmental hazards. In this regard, membrane technology has gained considerable recognition as a superior method for extracting proteins. A combined processing scheme was developed, which included alkaline extraction at pH 10.5, ultrafiltration with a concentration factor of 5.5, diafiltration with a diavolume of 4, and isoelectric precipitation at pH 4.5 followed by freeze drying. The specific functional characteristics (nitrogen solubility index, water and oil holding capacity, and emulsifying and foaming properties) of the protein concentrates were assessed and compared with those of a commercially available soybean protein isolate. Based on pinto bean flour containing 23.9% protein, 85.5% of the protein was recovered in the products of this process: precipitated protein concentrate (PPC) with 86.4% protein, acid‐soluble protein concentrate (ASP‐C) with 56.3% protein, and meal residue with 6.1% protein. The mass yields were 17.3% in PPC, 3.9% in ASP‐C, and 54% in the meal residue. The precipitated protein showed higher emulsifying activity, and the acid‐soluble protein showed a high nitrogen solubility index (NSI) and oil‐holding capacity. Both proteins had comparable foaming properties to commercial soy protein isolate. The project demonstrated the feasibility of protein production from pinto beans and highlighted the proteins' useful food functionality and good potential for commercialization.