bluuebunny/crossref_metadata_2025_split huggingface dataset:
Photochargeable Mn‐Based Metal–Organic Framework and Decoupled Photocatalysis
Authors: Wu Shufan , Stanley Philip M. , Deger Simon N. , Hussain Mian Zahid , Jentys Andreas , Warnan Julien 
Published: July 2024

AbstractDesigning multifunctional materials that mimic the light‐dark decoupling of natural photosynthesis is a key challenge in the field of energy conversion. Herein, we introduce MnBr‐253, a precious metal‐free metal–organic framework (MOF) built on Al nodes, bipyridine linkers and MnBr(CO)3(bipyridine) complexes. Upon irradiation, MnBr‐253 colloids demonstrate an electron photocharging capacity of ~42 C ⋅ g−1MOF, with state‐of‐the‐art photocharging rate (1.28 C ⋅ s−1 ⋅ g−1MOF) and incident photon‐to‐electron conversion efficiency of ~9.4 % at 450 nm. Spectroscopic and computational studies support effective electron accumulation at the Mn complex while high porosity and Mn loading account for the notable electron storage performance. The charged MnBr‐253 powders were successfully applied for hydrogen evolution under dark conditions thus emulating the light‐decoupled reactivity of photosynthesis.
Efficient Synthesis of Metastable Cyclodextrin‐Based Polyrotaxanes with Tunable Threading Ratios
Authors: Qiao Bo , Zeng Qinghong , Li Longyu 
Published: July 2024

AbstractCyclodextrin‐based polyrotaxanes (CD‐PRs) are gaining attention for their dynamic sliding rings along the polymer axis, enabling various applications in molecular shuttles, drug delivery, and durable polymers with slidable cross‐links. However, the conventional synthesis of CD‐PRs with tunable threading ratios is typically laborious, time‐consuming, and complicated, which limits their scalability and cost‐effectiveness. Herein, we highlight the great potential of planetary centrifugal mixing, a process that significantly accelerates and simplifies the initial synthesis of polypseudorotaxanes (PPRs), followed by a thiol‐ene click reaction as an efficient end‐capping reaction for the synthesis of PRs. Notably, PRs synthesized with glutathione (GSH) as the end‐capping reagent are in a metastable state, where GSH act as a molecular bumper that significantly prevent de‐threading of α‐CD rings at room temperature. Moreover, the rate of ring de‐threading can be precisely controlled by heating, enabling the preparation of metastable PRs with tunable threading ratios over a wide range. The developed strategy is of great significance to the efficient synthesis of CD‐PRs, thus marking a significant step towards their practical application in advanced functional materials and devices.
Gamma‐ray‐induced modification of poly(ethylene terephthalate) and polypropylene solid materials with halogen‐containing olefins for X‐ray CT image contrast enhancement
Authors: Nakaya Toshimi , Katsura Daiji , Kawakami Keigo , Komaguchi Kenji , Adachi Yohei , Tanabe Eishi , Ohshita Joji 
Published: July 2024

AbstractIt is known that X‐ray CT of organic polymer materials usually provides low‐contrast images because of the low X‐ray absorption of these materials. In this paper, we describe a new method to enhance the contrast of X‐ray CT images of organic polymer materials. We demonstrate that gamma‐ray irradiation of poly (ethylene terephthalate) (PET) fibers in dichloromethane containing 2‐bromoethyl methacrylate, 2‐chloroethyl methacrylate, or 4‐bromostyrene results in the grafting of halogen‐containing oligomeric chains onto the PET fibers. Focused ion beam scanning electron microscopy (FIB‐SEM) and time‐of‐flight secondary ion mass spectrometry (TOF‐SIMS) analyses revealed a homogeneous distribution of bromine atoms within the 2‐bromoethyl methacrylate‐modified PET fibers, not only on the surface. This uniform incorporation translated to a significant improvement in X‐ray CT image contrast compared with pristine fibers. Similar treatment of polypropylene pellets also enhanced the contrast of their X‐ray CT images. This is a new simple and effective method to enhance the X‐ray CT image contrast and potentially applicable to various polymer materials including polymer composites and porous polymer materials, readily allowing the observation of their 3D microstructures finely.
expowo: An R package for mining global plant diversity and distribution data
Authors: Zuanny Débora C. , Vilela Bruno , Moonlight Peter W. , Särkinen Tiina E. , Cardoso Domingos 
Published: July 2024

AbstractPremiseData on plant distribution and diversity from natural history collections and taxonomic databases are increasingly becoming available online as exemplified by the Royal Botanic Gardens, Kew's Plants of the World Online (POWO) database. This growing accumulation of biodiversity information requires an advance in bioinformatic tools for accessing and processing the massive data for use in downstream science. We present herein expowo, an open‐source package that facilitates extracting and using botanical data from POWO.Methods and ResultsThe expowo package is implemented in R and designed to handle the entire vascular plant tree of life. It includes functions to readily distill taxonomic and distributional information about all families, genera, or species of vascular plants. It outputs a complete list of species in each genus of any plant family, with the associated original publication, synonyms, and distribution, and plots global maps of species richness at the country and botanical country levels, as well as graphs displaying species‐discovery accumulation curves and nomenclatural changes over time. To demonstrate expowo's strengths in producing easy‐to‐handle outputs, we also show empirical examples from a set of biodiverse countries and representative species‐rich and ecologically important angiosperm families.ConclusionsBy harnessing bioinformatic tools that accommodate varying levels of R programming proficiency, expowo functions assist users who have limited R programming expertise in efficiently distilling specific botanical information from online sources and producing maps and graphics for the further interpretation of biogeographic and taxonomic patterns.
Exploring autism via the retina: Comparative insights in children with autism spectrum disorder and typical development
Authors: Li Mingchao , Wang Yuexuan , Gao Huiyun , Xia Zhengwang , Zeng Chaofan , Huang Kun , Zhu Zhaoqi , Lu Jianfeng , Chen Qiang , Ke Xiaoyan , Zhang Weiwei 
Published: July 2024

AbstractAutism spectrum disorder (ASD) is a widely recognized neurodevelopmental disorder, yet the identification of reliable imaging biomarkers for its early diagnosis remains a challenge. Considering the specific manifestations of ASD in the eyes and the interconnectivity between the brain and the eyes, this study investigates ASD through the lens of retinal analysis. We specifically examined differences in the macular region of the retina using optical coherence tomography (OCT)/optical coherence tomography angiography (OCTA) images between children diagnosed with ASD and those with typical development (TD). Our findings present potential novel characteristics of ASD: the thickness of the ellipsoid zone (EZ) with cone photoreceptors was significantly increased in ASD; the large‐caliber arteriovenous of the inner retina was significantly reduced in ASD; these changes in the EZ and arteriovenous were more significant in the left eye than in the right eye. These observations of photoreceptor alterations, vascular function changes, and lateralization phenomena in ASD warrant further investigation, and we hope that this work can advance interdisciplinary understanding of ASD.
Electrode Binder Design on Silicon‐Based Anode for Next‐Generation Lithium‐Ion Batteries
Authors: Li Jingyuan , Wang Fei , Zhang Chengzhi , Dang Dai , Liu Quanbing , Tan Jun 
Published: July 2024

AbstractAs an important part of the electrode material of lithium‐ion batteries, the binder significantly affects the forming strength of the solid electrolyte interface (SEI), and also determines the mechanical properties and cycling stability. In the silicon anode, binder have greater effect in the chemical and electrochemical stability because of the volume of the silicon anode changes by more than 300 %. Thus, the development of functional new binders with enhanced properties is one of the keys to mitigating the instability of silicon anodes. This concept first briefly introduces the advantages and disadvantages of conventional electrode binders, then the current research progress of silicon anode binders is briefly summarized based on the different types of interaction forces of binders. Finally, we conclude the properties indicators of silicon anode binders with superior performance in batteries, and comment our previous work in detail.
Design, Synthesis, Anti‐Cancer, Anti‐Inflammatory and In Silico Studies of 3‐Substituted‐2‐Oxindole Derivatives
Authors: Hublikar Mahesh , Kadu Vikas , Edake Nagesh , Raut Dattatraya , Shirame Sachin , Ahmed Mahammad Z. , Makam Parameshwar , Ahmad Md. Sibgatullah , Meshram Rohan J. , Bhosale Raghunath 
Published: July 2024

AbstractThis study focuses on the design and synthesis of 3‐substituted‐2‐oxindole derivatives aimed at developing dual‐active molecules with anti‐cancer and anti‐inflammatory properties. The molecules were designed with diverse structural and functional features while adhering to Lipinski, Veber, and Leeson criteria. Physicochemical properties were assessed using SWISSADME to ensure drug‐likeness and favourable pharmacokinetics. Multistep synthetic procedures were employed for molecule synthesis. In vitro evaluations confirmed the dual activity of the derivatives, with specific emphasis on the significance of dialkyl aminomethyl substitutions for potency against various cell lines. 4 a exhibited GI50 value 3.00E−05 against MDA‐MB‐231, 4 b has shown GI50 value 2E−05 against MDA‐MB‐231, 4 c has shown GI50 value 6E−05 against VERO, 4 d has shown GI50 value 8E−05 each against both the MDA‐MB‐231 and MCF‐7 and 4 e has shown GI50 values 2E−05 and 5E−05 each against both the MCF‐7 and VERO. The analysis indicates that compounds 3 c (71.19 %), 3 e (66.84 %), and 3 g (63.04 %) exhibited significant anti‐inflammatory activity. Additionally, in silico binding free energy analysis and interaction studies revealed significant correlations between in vitro and computational data, identifying compounds 4 d, 4 e, 3 b, 3 i, and 3 e as promising candidates. Key residues such as Glu917, Cys919, Lys920, Glu850, Lys838, and Asp1046 were found to play critical roles in ligand binding and kinase inhibition, providing valuable insights for designing potent VEGFR2 inhibitors. The Quantum Mechanics‐based Independent Gradient Model analysis further highlighted the electronic interaction landscape, showing larger attractive peaks and higher electron density gradients for compounds 4 d and 4 e compared to Sunitinib, suggesting stronger and more diverse attractive forces. These findings support the potential of these compounds for further development and optimization in anticancer drug design.
Perforation of Meckel's diverticulum by an unusual foreign body: A case report and a review of literature
Authors: Milla Salguero Sara Elizabeth , Medina Enrique Adalberto , Hause Murillo Alejandra , Perdomo Domínguez Eduardo Smelin 
Published: July 2024

Key Clinical MessagePerforation of Meckel's diverticulum (MD) is rare, particularly by foreign body. High index of suspicion and thorough intraoperative assessment is needed in patients undergoing surgery for acute appendicitis, specifically when appendix appears normal.AbstractMeckel's diverticulum is the most common congenital anomaly of the gastrointestinal tract. While often asymptomatic, it can present with several complications. Perforation due to foreign body ingestion is rare but can have severe consequences if late diagnosis occurs. A 13‐year‐old male, initially suspected of acute appendicitis, was eventually diagnosed with perforation of MD by a wood splinter‐like foreign body after intraoperative assessment. Histological analysis revealed ectopic colonic tissue within the MD, a finding whose implications are not well understood, in contrast with the well‐established complications associated with ectopic gastric and pancreatic tissues. This case highlights the diagnostic challenges of MD, which can mimic acute appendicitis, emphasizing the need for high suspicion when faced with atypical clinical presentation such as foreign body‐induced perforation. Although surgical resection of asymptomatic MD remains controversial, we recommend a case‐specific approach based on risk factors to guide decision‐making on surgical resection for asymptomatic MD.
Enhanced Low‐Temperature Oxidation Activity of Cu‐Doped Highly Active Pd‐Based Catalysts
Authors: Xu Zonghao , Gai Yiguang , Wang Guanghao , Jiang Li , Huang Qian , Duan Dengyou , Cheng Xianming , Li Kongzhai , Wang Hua 
Published: July 2024

AbstractPd‐based catalysts supported on cerium–zirconium (CZ) oxygen storage materials (OSM) have emerged as promising candidates for the catalytic oxidation of CH4 and CO. However, achieving efficient and stable treatment of CH4 and CO in exhaust gases with Pd‐based catalysts remains a long‐term challenge. To address this, we propose a straightforward strategy of doping the supports with Cu to enhance the catalytic performance of Pd/Ce0.4Zr0.5La0.1O1.95 catalysts. Performance tests revealed that the catalytic activity of the Cu‐doped catalysts significantly improved, with T90 (CH4) decreasing from 418–301 °C and T90 (CO) decreasing from 141–113 °C. Notably, the copper‐doped catalysts exhibited enhanced water and sulfur resistance while maintaining excellent thermal stability. The CO conversion decreased by less than 2 % after a thermal deactivation experiment lasting over 100 hours. The reduction in particle size and the increase in specific surface area due to copper doping are key factors contributing to the improved total oxygen storage capacity (OSC). The main reasons for the increase in total OSC are likely the reduced particle size and increased specific surface area.
The Journey for the Synthesis of Large Acenes
Authors: Lerena Laura , Zuzak Rafal , Godlewski Szymon , Echavarren Antonio M. 
Published: July 2024

AbstractAcenes, the group of polycyclic aromatic hydrocarbons (PAHs) with linearly fused benzene rings, possess distinctive electronic properties with potential applicability in material science. Hexacene was the largest acene obtained and characterized in the last century, followed by heptacene in 2006. Since then, a race for obtaining the largest acene resulted in the development of several members of this family as well as diverse innovative synthetic strategies, from solid‐state chemistry to the promising on‐surface chemistry. This last technique allows the obtention of large acenes, up to tridecacene, the largest acene so far. This review presents the different methodologies employed for the synthesis of acenes, highlighting the newest studies, to provide a much more thorough understanding of the essence of the electronic structure of this captivating group of organic compounds.
2‐Azetine Derivatives as a Class of New Monomers for Controlled Ring‐Opening Metathesis Polymerization towards Polyenamides†
Authors: Liu Jingrong , Lin Changquan , Tao Yuan , Lei Jiang , Liao Chenyang , Feng Yanli , Fu Liangbing 
Published: July 2024

Comprehensive SummaryNitrogen‐containing polymers have found a wide myriad of applications in materials science and other different areas, and have attracted much attention towards the development of new synthetic methods. Ring‐opening metathesis polymerization represents an area of great versatility and potential for the synthesis of highly functionalized polymers with low dispersity and control over molecular weight and architecture complexity. Expanding the scope of monomers through the incorporation of nitrogen atoms would further expand their utilities. In this work, a controlled synthesis of polymers with in‐chain enamide moiety through ring‐opening metathesis polymerization was developed by utilizing azetine derivatives as the monomers. Relatively short synthetic routes were designed and generated a panel of five monomers. The polymerization exhibited living characteristics, as linear relationship between molecular weights and degrees of polymerization and relatively narrow molar mass distributions were observed, which was further confirmed by successful diblock copolymers formation through sequential addition of two monomers. The resulting polymers that contain the enamide moiety within the backbone exhibited good stability and underwent facile degradation under acidic conditions.
Corrosion Inhibition of Mild Steel by Coumarate‐Based Ionic Liquids and Coatings
Authors: Monaci Sharon , Mantione Daniele , Mecerreyes David , Forsyth Maria , Somers Anthony 
Published: July 2024

AbstractThe use of ionic liquids (ILs) as corrosion inhibitors is gaining significant attention due to their attractive properties such as high inhibition efficiency and ability to absorb onto metal surfaces. In this work, six protic ILs, based on the coumarate anion in combination with the nitrogen containing ammonium, pyrrolidinium and imidazolium cations with a short or long alkyl chain attached to the nitrogen atom, have been synthesized and evaluated as corrosion inhibitors for mild steel. The anticorrosion properties of these ILs in solution as inhibitors were investigated electrochemically and the metal surface was analyzed by Scanning Electron Microscopy. Moreover, the IL prepared from the coumarate anion and N‐dimethyl‐N‐tetradecyl ammonium ([DTA]Cou) was incorporated into an acrylic UV‐cured coating formulation as an additive and by designing a similar ionic monomer which covalently links to the acrylic coating formulation. Both coatings were analyzed using impedance spectroscopy during 11 days of exposure to a solution of 0,01 M NaCl, confirming the high performance of the inhibitor in both solution and when incorporated into a coating. The synthesized ILs present efficiencies in solution exceeding 70 %, in particular the ILs [DTA]Cou and the tetradecyl imidazolium coumarate ([C14Im]Cou) showed efficiencies of 88 % and 91 % respectively. Surface analysis after 24 h confirmed that the inhibitors efficiently adsorb onto the mild steel surface to form a protective film. The obtained inhibitors showed interesting anticorrosion behaviors and demonstrated how different cations and an increase in the chain length affect the corrosion inhibition properties.
Unraveling the NH3‐SCR‐DeNOx Mechanism of Cu‐SSZ‐13 Variants by Spectroscopic and Transient Techniques
Authors: Jabłońska Magdalena , Mollá Robles Alejandro , Rotko Marek , Vuong Thanh Huyen , Lei Huarong , Lavrič Žan , Grilc Miha , Lukman Muhammad Fernadi , Valiullin Rustem , Bertmer Marko , Möllmer Jens , Rabeah Jabor , Pöppl Andreas , Simon Ulrich , Gläser Roger 
Published: July 2024

AbstractCommercial SSZ‐13 zeolite with different n(Si)/n(Al) ratios and from different suppliers were subjected to a post‐synthetic treatment in order to create mesopores of up to 15 nm. Furthermore, the materials were modified with copper ions and thoroughly physico‐chemically characterized. The modified textural properties varied the nature of copper species, and thus, activity in the selective catalytic reduction of NOx with ammonia (NH3‐SCR‐DeNOx). Pulsed‐field gradient nuclear magnetic resonance (PFG‐NMR) studies with hexane as probe liquid revealed improved intracrystalline diffusion for some Cu‐containing SSZ‐13 materials. The NH3‐SCR‐DeNOx pathways are verified via in situ DR UV‐Vis, in situ FT‐IR and EPR, temperature‐programmed studies as well as SSITKA studies that provide a mechanistic understanding of the reaction. Kinetic modelling results demonstrate the highest NH3‐SCR‐DeNOx reaction rates and up to 20 % lower energy barriers with n(Si)/n(Al) ratio of 6.5 for all modified forms (i. e., (NH4)Cu‐SSZ‐13_6.5 and Cu‐SSZ‐13_6.5_NaOH/0.1) and cause only negligible parasitic ammonia oxidation. The modelling of the stop‐flow experiments further demonstrates that the SCR pathway via the HONO surface intermediate is present but barely contributes to the overall NO conversion compared to the dominant path between adsorbed NH3 and NO from the gas phase.
Designing Fe8−N2 Catalytic Sites of Nitrogen‐Doped Iron‐Based Nanoparticles with Oxidase‐Like Activity: Characterization, Calculation and Application
Authors: Liu Yun , Liu Guijiang , Chen Lichuan , Hong Song 
Published: July 2024

AbstractDesigning metal nanoparticles with oxidase‐mimicking capabilities has garnered significant attention due to their promising attributes. However, understanding the intricate catalytic mechanisms underlying these nanoparticles poses a formidable challenge. In this study, a straightforward pyrolysis procedure was employed to synthesize nitrogen‐doped iron‐based nanoparticles (Fe NPs‐N@C) with Fe8−N2 serving as active sites. The confirmation of these sites was thoroughly confirmed through density functional theory (DFT) calculations complemented by experimental validation. The resulting Fe NPs‐N@C nanoparticles, averaging 5.45 nm in size, exhibited excellent oxidase‐mimicking activity, with vmax=1.11×10−7 M s−1and km=1.67 mM, employing 3,3′,5,5′‐tetramethylbenzidine as a substrate. The oxidation pathway and catalytic mechanism of Fe NPs‐N@C involved 1O2⋅ radicals, validated through electron paramagnetic resonance analysis and DFT calculations. Furthermore, Fe NPs‐N@C/TMB system was devised for ascorbic acid and nitrite quantitative detection. This method demonstrated the capability to detect ascorbic acid within concentrations ranging from 1 to 55 μM, with a limit of detection (LOD) of 0.81 μM, and nitrite within concentrations from 1 to 160 μM, with a LOD value of 0.45 μM. These findings offer a comprehensive understanding of the catalytic mechanisms of Fe NPs‐N@C nanoparticles at the atomic level, along with its potential for colorimetric sensor in future.
AutoMitoNetwork: Software for analyzing mitochondrial networks in autofluorescence images to enable label‐free cell classification
Authors: Handley Shannon , Anwer Ayad G. , Knab Aline , Bhargava Akanksha , Goldys Ewa M. 
Published: July 2024

AbstractHigh‐resolution mitochondria imaging in combination with image analysis tools have significantly advanced our understanding of cellular function in health and disease. However, most image analysis tools for mitochondrial studies have been designed to work with fluorescently labeled images only. Additionally, efforts to integrate features describing mitochondrial networks with machine learning techniques for the differentiation of cell types have been limited. Herein, we present AutoMitoNetwork software for image‐based assessment of mitochondrial networks in label‐free autofluorescence images using a range of interpretable morphological, intensity, and textural features. To demonstrate its utility, we characterized unstained mitochondrial networks in healthy retinal cells and in retinal cells exposed to two types of treatments: rotenone, which directly inhibited mitochondrial respiration and ATP production, and iodoacetic acid, which had a milder impact on mitochondrial networks via the inhibition of anaerobic glycolysis. For both cases, our multi‐dimensional feature analysis combined with a support vector machine classifier distinguished between healthy cells and those treated with rotenone or iodoacetic acid. Subtle changes in morphological features were measured including increased fragmentation in the treated retinal cells, pointing to an association with metabolic mechanisms. AutoMitoNetwork opens new options for image‐based machine learning in label‐free imaging, diagnostics, and mitochondrial disease drug development.