bluuebunny/crossref_metadata_2025_split huggingface dataset:
Bioresorbable and Wireless Rechargeable Implanted Na‐ion Battery for Temporary Medical Devices
Authors: Muniraj Vedi Kuyil Azhagan , Vijayan Bincy Lathakumary , Hammoud Hussien , Delattre Roger , Ramuz Marc , Djenizian Eve , Vandini Eleonora , Giuliani Daniela , Djenizian Thierry 
Published: January 2025

AbstractIn this work, an alternative fabrication process is implemented to fabricate a bioresorbable Na‐ion battery showing excellent electrochemical performance (discharge capacity of 5.1 mAh cm−2) and no toxicity after being disintegrated under in vivo conditions. Solely composed of biocompatible materials, the proposed all‐solid‐state rechargeable battery implanted under the skin is capable of disintegrating safely. The operating days and lifetime of this novel energy storage system are evidenced that after being implanted in artificial skin can be finely controlled by tuning the thickness of the encapsulation layer, rendering possible the design of “on‐demand” bio‐eliminable batteries that may operate days or several weeks. The toxicity tests and the lack of organ damage performed by ex vivo analyses after 3 months confirmed the safety of the approach. In addition, wireless recharge of the battery is demonstrated through the skin using an inductive charger to establish the proof‐of‐concept. Preliminary tests revealed that wireless recharge of the subcutaneous implanted battery is achieved in 30 min, and that recharge remains possible in 1 h for deeper implanted batteries. The high versatility of the concept is definitely appealing to address the various needs of the temporary medical device market.
Bioinspired Janus Universal Adhesive Patch: Bridging the Contrasting Interface of Soft Tissues and Medical Devices
Authors: Yan Ran , Xu Zeqian , Yi Haokun , Xu Chaoran , Xu Hui , Qi Xuanyu , Dong Xiaoru , Hu Cheng , Li Zhuo , Jiang Xinquan 
Published: January 2025

AbstractDisparities in surface energy and mechanical properties present significant challenges to the integration of soft tissues with medical devices. Inspired by the natural sealing structure of the junctional epithelium in teeth, a universal dual‐layer adhesive patch that can immediately bridge contrasting interfaces between soft tissue and devices is developed. This structure comprises a semicrystalline elastomer layer with adjustable stiffness and adhesion, paired with a hydrogel layer that ensures strong tissue adhesion. Before implantation, the semicrystalline elastomer maintains a high modulus and nonadhesive properties, facilitating ease of application. Once implanted, body temperature induces melting of the crystalline region, triggering a decreased modulus and enhanced conformal adhesion to various device materials. The hydrogel layer further promotes adhesion to moist soft tissues through water absorption and chemical bonding, effectively sealing both sides of the interface. The interpenetration and cross‐linking between these two layers prevent delamination and overexpansion in humid environments, enhancing the overall performance and reliability of the adhesive patch. The universal sealing and adhesion efficacy is validated in different simulated clinical situations including denture retention, drainage tube fixation, and peri‐implantitis prevention. Therefore, the Janus adhesive patch for temporary immediate soft tissue‐device integration shows promising potential for a wide range of clinical applications.
Multifunctional Janus Separator Engineering for Modulating Zinc Oriented Aspectant Growth and Iodine Conversion Kinetics toward Advanced Zinc‐Iodine Batteries
Authors: Bi Honghui , Tian Dongxu , Zhao Zongbin , Yang Qi , Yuan Yanbing , Zhang Runmeng , Ai Lishen , Wang Xuzhen , Qiu Jieshan 
Published: January 2025

AbstractZinc‐iodine (Zn‐I2) batteries are deemed as promising next‐generation energy storage devices in view of immanent security and high capacity. Nevertheless, their applications are deteriorated by unruly dendritic Zn growth, severe polyiodide diffusion, and sluggish iodine redox kinetics. Herein, MXene‐mediated Janus separators with heterogeneous double‐sided interfaces are designed to simultaneously manipulate Zn deposition and accelerate iodine adsorption‐conversion kinetics. The anode side is composed of zincophilic Cu‐modified hollow MXene spheres, which not only decreases Zn nucleation energy barrier but also suppresses Zn dendrite growth by homogenizing electric field distribution and inducing oriented aspectant dendrite‐free Zn growth between the separator and anode. While the cathode side, consisting of iodophilic Co‐modified hollow N‐doped MXene spheres, inhibits the polyiodide shuttling and promotes iodine electrocatalytic conversion through Co‐N‐C sites. Such an ingenious engineering of Janus separators achieves a durable circulation over 2900 h for Zn||Zn symmetric cells and brings about an ultrahigh capacity of 274 mAh g−1 for Zn‐I2 batteries as well as an ignorable decay (0.001% per circle) after 20 000 cycles. The concept of Janus separator design by integrating interfacial chemistry regulation and physical structure optimization in this work provides inspiration for constructing advanced energy storage devices with exceptional overall performance.
Efficient Photocatalytic Propane Direct Dehydrogenation to Propylene Over PtO2 Clusters
Authors: Duan Chi , Liu Jinjia , Li Zhenhua , Shi Run , Zhao Jiaqi , Waterhouse Geoffrey I. N. , Wen Xiao‐Dong , Zhang Li‐Ping , Wu Li‐Zhu , Zhang Tierui 
Published: January 2025

AbstractThe direct dehydrogenation of alkanes to olefins under mild conditions is challenging due to the inert nature of alkyl C─H bonds. Herein, an efficient photocatalytic system is developed for propane direct dehydrogenation (PDH) to propylene, consisting of ≈1.30 nm sized PtO2 clusters immobilized on a layered double hydroxide ‐derived ZnO/Al2O3 support (LD‐Ptn). Under UV excitation (365 nm), photogenerated holes in ZnO migrate to Pt sites at PtO2/ZnO interfaces, thereby activating and dissociating C─H bonds in propane. A propylene production rate of almost 1 mmol g−1 h−1 and a nearly 100% selectivity are achieved for the compositionally optimized LD‐Ptn photocatalyst. Control experiments and density functional theory calculations further verify that the excellent photocatalytic PDH performance of LD‐Ptn stems from synergism between ZnO semiconductor and the loaded Pt species. This work identifies a promising new route for direct production of olefins from alkanes.
Advances in Electrocatalytic Nitrate Reduction: Insights into Mechanisms and Reaction Optimization
Authors: Tan Haotian , Tian Yunrui , Peng Wei , Liu Xiaoqing , Wang Liqun , Peng Yanjie , Wang Chao , Liang Ji , Yan Xiao 
Published: January 2025

AbstractElectrocatalytic nitrate reduction (NO3RR) offers a promising approach to address nitrate pollution by converting harmful nitrates into environment‐benign or valuable products like nitrogen gas (N2) or ammonia (NH3). This review explores the mechanisms, challenges, and catalysts involved in NO3RR, highlighting the role of catalyst selectivity, stability, and external reaction conditions. The discussion also covers the environmental and economic benefits of NO3RR for water treatment, alongside potential future directions in scaling‐up, system integration, and expanding research into tackling related nitrogen‐based pollutants as well as real world applications.
In silico Comparative Study of the Anti‐Cancer Potential of Inhibitors of Glucose‐6‐Phosphate Dehydrogenase Enzyme Using ADMET Analysis, Molecular Docking, and Molecular Dynamic Simulation
Authors: Tepap Zemnou Cromwel 
Published: January 2025

AbstractCancer is marked by the rapid, unregulated growth and division of abnormal cells, often overwhelming healthy cells and compromising normal function. Given the limitations of current therapies, there is an urgent demand for novel drugs. The enzyme glucose‐6‐phosphate dehydrogenase (G6PD), essential to the pentose phosphate pathway (PPP) and frequently associated with cancer cell metabolism, presents a promising target for cancer treatment. However, no G6PD inhibitor is yet validated as an approved drug. This study focuses on the in silico assessment and comparative analysis of the anticancer potential of five G6PD inhibitors: glucose‐6‐phosphate dehydrogenase inhibitor 1 (G6PDi1), 3alpha,21‐Dihydroxy‐5alpha‐pregnant‐20‐one (THDOC), dehydroepiandrosterone (DHEA), 6‐aminonicotinamide (6‐AN), and polydatin (PD). Molecular docking results show that G6PDi1 exhibits the highest binding affinity (−8.65 kcal mol−1) among the inhibitors tested. ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) pharmacokinetics, and biological activity assessments identified PD, THDOC, and G6PDi1 as the most promising G6PD inhibitors. Furthermore, a 100 ns molecular dynamics (MD) simulation combined with Molecular Mechanics/Poisson‐Boltzmann surface (MM‐PBSA) post‐simulation analysis indicated stability and compactness for all compounds, with no significant deviations observed throughout the simulation period. These findings suggest THDOC and G6PDi1 as potential candidates for developing effective cancer therapeutics targeting G6PD.
Effect of Pressure on the Structural Characteristics of FeAl Alloys During Solidification Using Molecular Dynamics Simulation
Authors: Ridwan Ridwan , Sudarno Sudarno , Nuriana Wahidin 
Published: January 2025

AbstractIn recent years, the development of ferroaluminum (FeAl) alloy materials in the industrial world increases rapidly. However, the influence of various conditions on the fabrication process remains underexplored. This study investigates the effect of pressure on the solidification process of FeAl alloy materials. A new indication of material characteristics at the atomic level is proposed using molecular dynamics simulations. The embedded atom method (EAM) is also investigated by comparison with experimental results. The results indicate that the pressure during the solidification process plays a significant role in the formation of the local structure of FeAl material. The results also suggest that the pressure has a major influence on the increasing intensity of the first peak in the radial distribution function g(r) and structure factor S(q), with increases of 32.71% and 33.39% at 40 GPa compared to 0 GPa, respectively.
Modulating Double‐Layer Solvation Structure via Dual‐Weak‐Interaction for Stable Sodium‐Metal Batteries
Authors: Shi Tianze , Hou Ruilin , Zheng Linlin , Lu Hangyu , Xu Chengrong , Sun Xinyi , He Ping , Li Shukui , Zhou Haoshen , Guo Shaohua 
Published: January 2025

AbstractSodium‐metal batteries are the most promising low‐cost and high‐energy‐density new energy storage technology. However, the sodium‐metal anode has poor reversibility, which can be optimized by constructing the robust solid electrolyte interphase (SEI). Here, a concept of dual‐weak‐interaction electrolyte (DWIE) is demonstrated, its double‐layer solvation structure is composed of weakly solvated tetrahydrofuran as the inner layer, and dipole interaction are introduced in the outer layer by dibutyl ether. This double‐layer solvation structure dominated by contact ion pairs and aggregates can promote to deriving of inorganic‐rich SEI film, resulting in smooth and dendrite‐free sodium‐metal deposition. By adjusting the molecular configuration of dibutyl ether to diisobutyl ether, the dipole interaction is further enhanced, resulting in stronger weakly solvating effect. Thus, the Na||Cu cells using the optimized DWIE achieved a high Coulombic efficiency of 99.22%, surpassing most electrolyte design strategies. Meanwhile, at 5C, the Na3V2(PO4)3 (NVP)||Na cell achieves stable cycling exceeding 3000 cycles. Even under rigorous conditions of ≈8.8 mg cm−2 NVP loading and 50 µm thickness Na, the full cell can achieve a long cycling lifespan of 217 cycles. The pioneering concept paves the way for crafting readily achievable, cost‐effective, and eco‐friendly electrolytes tailored for SMBs, and offers potential applications in other battery systems.
Effects of flood conditions on lake water quality in an agricultural watershed with multiple conservation practices
Authors: Lizotte Richard E. , Heintzman Lucas J. , Witthaus Lindsey M. , Locke Martin A. , Moore Matthew T. 
Published: January 2025

AbstractThis study measured 17 surface water quality (WQ) parameters in a 731 ha Conservation Effects Assessment Project watershed, Beasley Lake, in Mississippi, under varying flooding conditions from 2008 to 2022. To assess flooding impacts on lake WQ, data from before and after flood events were compared among three flood‐stage categories: minor flooding at 30.95 m mean sea level (MSL), 99.1 ha of the watershed inundated affecting 27.9 ha under conservation practices (CPs); moderate flooding at 32.17 m MSL, 235.1 ha of the watershed inundated affecting 69.2 ha under CPs; and major flooding at 32.78 m MSL, 331.8 ha of the watershed inundated affecting 87.0 ha under CPs. During minor flood events, only nitrite significantly increased (82%; p < 0.05) from pre‐ to post‐flood conditions. For moderate flood events, dissolved solids decreased 21%, whereas suspended solids increased 259%, and most nutrients increased from 33% to 199% (ammonium) except nitrate and N:P ratios. With major flooding, dissolved solids also decreased 22% and suspended solids increased 237%, with increased phosphorus from 25% to 164% (orthophosphate) and decreased N:P (36%). Correlation analysis showed greater flood duration (in days) and magnitude (as river stage) increased suspended solids and nutrient concentrations. Weaker relationships were observed with watershed and CP area inundation and WQ. Results will provide landowners and action agencies with predictive changes in WQ parameters based on flooding stage and potential impositions of effects through watershed areas that coincide with CPs.
Lowering Linker Symmetry to Access Zirconium Metal–Organic Frameworks for Inverse Alkane/Alkene Separations
Authors: Zhang Chenghui , Formalik Filip , Lv Daofei , Sha Fanrui , Kirlikovali Kent O. , Wang Xiaoliang , Tang Xianhui , Su Shengyi , Xie Haomiao , Chen Yongwei , Li Zhibo , Snurr Randall Q. , Farha Omar K. 
Published: January 2025

AbstractEnriching the structural diversity of metal–organic frameworks (MOFs) is of great importance in developing functional porous materials with specific properties. New MOF structures can be accessed through the rational design of organic linkers with diverse geometric conformations, and their structural complexity can be enhanced by choosing linkers with reduced symmetry. Herein, a series of Zr‐based MOFs with unprecedented topologies were developed through a linker desymmetrization and conformation engineering approach. A tritopic carboxylate linker with reduced symmetry and flexible triangular geometry was designed to construct three Zr‐based MOFs (denoted as NU‐57, NU‐58, and NU‐59) by modulating synthetic conditions. Notably, the conformational flexibility and reduced symmetry of the linker generated two unprecedented topologies in NU‐58 and NU‐59. Furthermore, solvent removal in NU‐58 via thermal activation process produced missing linker defects. Finally, the adsorption behavior of these MOFs toward alkanes and alkenes was studied to gain insights into their structure–property relationships, which demonstrated that NU‐57 and NU‐58 exhibit unusual reverse selectivity for alkanes in alkane/alkene separations. Overall, this work highlights the rational design of linkers using a desymmetrization strategy as a powerful method to enrich the structural diversity of MOFs and to access novel MOFs with unique properties.
Distinct Valence States of the [4Fe4S] Cluster Revealed in the Hydrogenase CrHydA1
Authors: Heghmanns Melanie , Yadav Shalini , Boschmann Sergius , Selve Victor R. , Veliju Astrit , Brocks Claudia , Happe Thomas , Pantazis Dimitrios A. , Kasanmascheff Müge 
Published: January 2025

AbstractIron‐sulfur clusters play a crucial role in electron transfer for many essential enzymes, including [FeFe]‐hydrogenases. This study focuses on the [4Fe4S] cluster ([4Fe]H) of the minimal [FeFe]‐hydrogenase from Chlamydomonas reinhardtii (CrHydA1) and employs advanced spectroscopy, site‐directed mutagenesis, molecular dynamics simulations, and QM/MM calculations. We provide insights into the complex electronic structure of [4Fe]H and its role in the catalytic reaction of CrHydA1, serving as paradigm for understanding [FeFe]‐hydrogenases. We identified at least two distinct species within the apo‐form of CrHydA1, designated 4Fe−R and 4Fe−A, with unique redox potentials and pH sensitivities. Our findings revealed that these species arise from a complex interplay of structural heterogeneity and valence isomer rearrangements, influenced by second‐sphere residues. We propose that the interconversion between 4Fe−R and 4Fe−A could provide control over electron transfer in the absence of accessory FeS clusters typically found in other [FeFe]‐hydrogenases. The insights gained from this study not only enhance our understanding of [FeFe]‐hydrogenases but also provide a crucial foundation for future investigations into analysis of other FeS clusters across diverse biological systems.
Exploring the Antiplasmodial and Antimicrobial Potential of Transition Metal(II) Complexes Bearing Hydrazone Ligands: Insights From Molecular Docking and ADMET Studies
Authors: Rani Manju , Devi Jai , Kumar Binesh , Khurana Rajesh 
Published: January 2025

ABSTRACTIn the search of antiplasmodium agents, the hydrazone ligands, that is, (2‐hydroxy‐5‐nitrobenzylidene)benzo[b]thiophene‐2‐carbohydrazone (H2L1)/(3,5‐dichloro‐2‐hydroxybenzylidene)benzo[b]thiophene‐2‐carbohydrazone (H2L2) and their Co(II), Ni(II), Cu(II), and Zn(II) metal complexes were synthesized. All the compounds were well characterized by wide range of spectral and physical techniques, that is, FT‐IR, 1H NMR, 13C NMR, ESR, mass spectrometry, UV‐Vis, XRD, SEM‐EDAX, molecular conductivity, and thermal studies (TG‐DTA). The coordination by O‐phenolic, O‐enolic, and N‐azomethine donor atoms and three aqua ligands to metal(II) ions was confirmed by various physicochemical techniques, affirming the octahedral geometry of the metal complexes. Biological evaluation of the synthesized compounds involved assessing by their antiplasmodium potency utilizing microassay and antimicrobial activities using serial dilution technique. The Cu(II) (5, 6) and Zn(II) (9, 10) metal complexes significantly inhibited the growth of parasitic ailments caused by Plasmodium falciparum 3D7 strain and also exhibited remarkable antimicrobial effectiveness against diseases caused by microbes comparable with the standard drugs (ciprofloxacin and fluconazole). Moreover, theoretical study including molecular docking was employed utilizing 3,5‐dihydroxy‐2‐naphthoic acid (PDB:1U5A) P. falciparum protein receptor to validate the antiplasmodium effectiveness of the most potent H2L1 hydrazone ligand (1) and their complexes (3–6). This analysis indicated that the docked compounds could serve as a promising drug candidate for malaria. whereas the ADMET profiling authenticated the drug‐like features of compounds 1 and 3–6. Thus, this research provides fresh perspectives for in vivo study of the compounds with minor developments.
A Shadow of Its Former Self: Exploring the Urban Landscape of Iron Age Hillforts Through an Integrated Analysis of Drone LiDAR and Geophysics
Authors: Mayoral Herrera Victorino , Quirós Rosado Elia , García Sánchez Jesus 
Published: January 2025

ABSTRACTLiDAR data are quite commonly used for the analysis of archaeological landscapes over large areas in order to identify a wide range of cultural features. Open access datasets provided by regional or national services are very suitable for this medium/large scale exploration, but they often fail in the identification of more subtle microtopographical features at a site scale. Airborne Laser Scanning (ALS) with higher resolution LiDAR coverage can fill this gap, offering valuable clues about the internal spatial organization of ancient settlements. In this paper, we offer a representative example of this casuistry focused on Iron Age fortified sites (hillforts) in the Southwest of the Iberian Peninsula. The process of capture and processing of LiDAR data combined with results of photogrammetric flights is explained. An analysis based on the application of visualization methods designed for archaeological investigation was made, in order to extract as much information as possible. From this point onwards, automatic and semiautomatic detection techniques were developed in order to recognize regular patterns that could eventually help in the reconstruction of the urban landscape of the sites. Finally, the results are combined with other nondestructive methods in order to provide a reliable diagnostic about the cultural interpretation of the features we have detected.
CBr4‐Catalyzed Substituent‐Dependent Michael Addition/Paal‐Knorr Cyclization of Indole with α,β‐Unsaturated Ketones
Authors: Singh Gargi , Rajeshkumar Venkatachalam 
Published: January 2025

AbstractWe report CBr4 catalyzed Michael addition of indole to α,β‐unsaturated ketones for the synthesis of β‐indolylketones through halogen bonding catalysis. This reaction is compatible with a diverse range of chalcones, including drug‐derived chalcones containing sensitive functional groups such as amides, yielding the addition products in good yields. Additionally, 3‐indolyl furanoid motifs have been synthesized through the Michael addition followed by Paal‐Knorr cyclization by utilizing various unsymmetrical 1,4‐enediones in a one‐pot process with good yields.
Dearomatizing Photocyclization and Oxidative Aromatization: Constructing Polycyclic Arenes from Styrenes
Authors: Li Dong , Huang Tao , He Yuhang , Zhao Qianyi , Gong Lei , Lin Yu‐Mei 
Published: January 2025

AbstractThe direct construction of polycyclic arenes through ring formation using simple building blocks is highly appealing but remains challenging in organic chemistry. In this study, we introduce an efficient cascade reaction that combines dearomatizing photocyclization with oxidative aromatization, driven by organophotocatalysis. Conducted under mild, transition‐metal‐free conditions, this reaction seamlessly converts styrene derivatives into a diverse array of functionalized polycyclic aromatic compounds with good yields and regioselectivity. This approach provides a straightforward and economical route to valuable polycyclic arenes, starting from readily available and abundant styrene derivatives.