jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhong-Ting Hu | Gan He | Xiaohuan Tao | Jinshu Tian | Mingwu Tan | Ni Ouyang | Jun-Long Li | Mian Hu | Jie Wang | Yihan Zhu | Dapeng Cao | Zhiyan Pan | Yong Wang | Xiaonian Li
Source: Nature Communications (article, 2026-02-23)
Field: Materials Science — Materials Chemistry

Valence-tuned electron bridge enables high-yield multi-electron HMF oxidation over spinel catalysts The catalytic oxidation of 5-hydroxymethylfurfural to 2,5-furandicarboxylic acid is a key step in the production of bio-based plastics but remains limited by sluggish multi-electron transfer kinetics across multiple reaction intermediates. In this study, we address this long-standing challenge by introducing a Mn-O-Co electron bridge within spinel CoMn<sub>2</sub>O<sub>4</sub> to mediate and accelerate electron transfer. Through precise valence state regulation, we engineer a heterogeneous electron bridge dominated by Mn<sup>4+</sup>-O<sup>2-</sup>-Co<sup>3+</sup> linkages, enabling more efficient electron flow. Experimental characterization and theoretical calculations reveal that the incorporation of Mn<sup>4+</sup> significantly enhances electron delocalization across the bridge. The empty e<sub>g</sub> orbitals of Mn<sup>4+</sup> (t<sub>2g</sub><sup>3</sup>e<sub>g</sub><sup>0</sup>) serve as efficient electron acceptors, creating an energy-level gradient with Co<sup>3+</sup> (t<sub>2g</sub><sup>4</sup>e<sub>g</sub><sup>2</sup>) that favors directional electron transfer. Simultaneously, Mn<sup>4+</sup> strengthens metal-oxygen covalency, further improving electron mobility. This engineered electron bridge structure enables highly efficient cooperation across the full six-electron transfer pathway in 5-hydroxymethylfurfural oxidation, driven by a dynamic electron compensation mechanism. As a result, an 2,5-furandicarboxylic acid yield of 98.1% is achieved. This work offers a valuable theoretical foundation for understanding cooperative electron transfer in heterogeneous catalysis and provides a rational strategy for designing efficient electron bridge structures. Electron transfer ; Catalysis ; Electron ; Spinel ; Atomic orbital ; Valence (chemistry) ; Electron transport chain Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Oxidative Organic Chemistry Reactions
Authors: Vladimir Fishman | Jan M. L. Martin | A. Daniel Boese
Source: ArXiv.org (article, 2026-02-04)
Field: Chemistry — Organic Chemistry

Intermolecular Interactions of Large Systems: Boron Nitrides, Acenes, and Coronenes In a recent contribution [Fishman, V.; Lesiuk, M.; Martin, J.M.L.; Boese, A.D., J. Chem. Theory Comput. 2025, 21, 2311-2324], we introduced another angle at benchmarking non-covalent interactions by not just benchmarking interaction energies of different species, but by considering the evolution of interaction energies with increasing system size. Here, we extend the benchmark set to more species, such as electrostatically bound borazine dimers as well as the minima structures of parallel displaced acene and coronene dimers. While the minimum structures of the parallel displaced acene dimers yield similar results to previously published sandwich-structured acenes, the borazine dimers behave vastly different, yielding yet a more complete picture on non-covalent interactions and their scalability. In contrast, the polycyclic aromatic hydrocarbon structures -- coronenes sandwich-stacked and coronenes parallel displaced -- give results consistent with those obtained for both types of the polyacene series, resulting in an updated estimate for the coronene dimer energy. Coronene ; Acene ; Borazine ; Pentalene ; Dimer ; Intermolecular force ; Yield (engineering) ; Maxima and minima Organoboron and organosilicon chemistry ; Fullerene Chemistry and Applications ; Boron and Carbon Nanomaterials Research
Authors: Nisha Rani | Satyajit Singh | Abu Taleb Khan
Source: Asian Journal of Organic Chemistry (article, 2026-01-31)
Field: Chemistry — Organic Chemistry

Recent Advances Toward Greener Synthesis of Quinolines and Benzophenanthridines ABSTRACT The synthesis of poly‐hetero‐aromatic (PHA) compounds via one‐pot green synthetic routes has emerged as a prominent and effective approach in contemporary organic synthesis. Throughout the decades, the synthesis of therapeutically important N‐heterocyclic compounds has been of interest to chemists. MCRs have been considered as a potential tool in achieving targeted N‐PHAs as they exhibit high atom economy by achieving complex scaffolds using simple starting units. MCRs using non‐metal catalysts and simpler reaction conditions are strong candidates for a greener synthetic approach. This review summarizes various protocols using only catalytic amounts of Bronsted acids ( p ‐TSA and CSA) or DMSO as the solvent cum reactant for the synthesis of complex quinolines and benzophenanthridines from elemental reagents in a single step. Such molecular frameworks hold substantial importance in drug discovery, as they exhibit a wide spectrum of biological and pharmacological activities. These methodologies assay the synthesis of diverse N‐PHAs in a regioselective manner following a greener synthetic approach. Atom economy ; Catalysis ; Regioselectivity ; Organic synthesis ; Reagent ; Broad spectrum ; Reaction conditions Multicomponent Synthesis of Heterocycles ; Synthesis of heterocyclic compounds ; Synthesis and Reactivity of Heterocycles
Authors: Barun Kumar Thakur | Abhishek Kumar Bhardwaj | Prem Tripathi | Kuldip Dwivedi | Dayalanand Roy | Ram Prasad | Sergei Kulinich
Source: Journal of Sustainability Research (article, 2026-04-07)
Field: Materials Science — Materials Chemistry

A Comprehensive Assessment of the Impacts of Metal and Metal Oxide Nanoparticles on Fish Metal or metal oxide nanoparticles (M/MONPs) have recently transformed into a wide range of sectors, including drug delivery, diagnostics, medicine, cosmetics, sensing, paints, textiles, and energy production, owing to their unique properties such as nanoscale size, large surface area, exceptional mobility, high reaction rates, and quantum effects. Silver, titanium dioxide, copper and copper oxides, iron oxides, aluminum, gold, zinc oxide, and silicon nanoparticles are currently employed across diverse applications. However, improper or unintentional disposal of M/MONPs can adversely affect aquatic organisms. Because these organisms are critical components of the food chain, the potential risks associated with M/MONPs exposure must be carefully evaluated and mitigated. Bioaccumulation, biotransformation, and biomagnification of nanoparticles in aquatic species have raised significant concerns regarding toxicity. This review compiles recent research on nanoparticle release, toxicity, stability, cellular interactions, genotoxicity, and comparative impacts in aquatic environments, with particular emphasis on fish species. It also outlines mechanisms of existing nanomaterial risk management for hazardous nanomaterials and explores future possibilities for safe and sustainable handling. Finally, the review underscores the urgent need for policies and further research aimed at minimizing and controlling nanoparticle toxicity in aquatic ecosystems. Biomagnification ; Aquatic ecosystem ; Nanotoxicology ; Nanomaterials ; Nanoparticle ; Hazardous waste ; Fish <Actinopterygii> Nanoparticles: synthesis and applications ; Environmental Toxicology and Ecotoxicology ; Heavy metals in environment
Authors: Shao Tianhao | Xingze Dai | Wenyu Hu | Ming-Yuan Zhu | Yuanqiang He | Lin-He Yang | Jingjing Liu | Meng Yang | Xiang-Rui Liu | Jing-Jing Shi | Tian-Yi Xiao | Yu-Jie Hao | Xiao-Ming Ma | Yue Dai | Meng Zeng | Qinwu Gao | Gan Wang | Junxue Li | Chao Wang | Chang Liu
Source: ArXiv.org (article, 2026-02-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Epitaxial Growth and Anomalous Hall Effect in High-Quality Altermagnetic $α$-MnTe Thin Films The recent identification of $α$-MnTe as a candidate altermagnet has attracted considerable interest, particularly for its potential application in magnetic random-access memory. However, the development of high-quality thin films - essential for practical implementation - has remained limited. Here, we report the epitaxial growth of centimeter-scale $α$-MnTe thin films on InP(111) substrates via molecular beam epitaxy (MBE). Through X-ray diffraction (XRD) analysis, we construct a MnTe phase diagram that provides clear guidance for stabilizing the pure $α$-MnTe phase, revealing that it is favored under high Te/Mn flux ratios and elevated growth temperatures. Cross-sectional electron microscopy confirms an atomically sharp film-substrate interface, consistent with a layer-by-layer epitaxial growth mode. Remarkably, these high-quality $α$-MnTe films exhibit a pronounced anomalous Hall effect (AHE) originating from Berry curvature, despite a net magnetic moment approaching zero - a signature of robust altermagnetic character. Our work establishes a viable route for synthesizing wafer-scale $α$-MnTe thin films and highlights their promise for altermagnet-based spintronics and magnetic sensing. Spintronics ; Thin film ; Epitaxy ; Hall effect ; Molecular beam epitaxy ; Magnetic moment ; Phase diagram Multiferroics and related materials ; Magnetic properties of thin films ; Heusler alloys: electronic and magnetic properties
Authors: Peter Dykeman-Bermingham | William Swofford | Matthew Bogen | Savannah F. Grizzard | Abigail Knight
Source: ChemRxiv (article, 2026-01-12)
Field: Chemistry — Organic Chemistry

Local Chain Dynamics in Sequence-Controlled Polymers as a Tunable Handle for Rare Earth Sequestration Chain dynamics govern the intricate behaviors of proteins, underpinning functions such as catalysis, recognition and stimulus response, and are an increasingly appreciated aspect of structure-function relationships. Analogously, manipulating chain dynamics and structure in abiotic polymers via sequence control is an exciting, yet underexplored, strategy for improving material functions. Here, we report a systematic study relating the sequence, structure, and dynamics of polymeric sequestrants to their binding affinity and selectivity for rare earth elements (REEs). A series of sequence-controlled polymers with metal chelating, solubilizing, and structure forming monomers was synthesized via multiblock polymerization, yielding compositionally identical polymers with spectroscopically resolved domains and distinct morphologies. Using a combination of small angle X-ray scattering and 19F NMR relaxometry measurements, we connected differences in polymer structure and dynamics to polymer sequence variables such as the patchiness (density) of the structure forming monomer and the location of the chelating monomer. Furthermore, we found that while all polymers in the series collapse more and have slower dynamics when binding REEs (lanthanum and lutetium) than calcium, these changes were sequence-dependent and localized to specific domains within the polymer. Notably, sequence-controlled polymers that exhibited the largest conformational and dynamic changes upon binding REEs also bound REEs with the greatest affinity and moderate selectivity. Collectively, these results establish a mechanistic link between monomer patterning, dynamics, morphology, and REE binding performance en route to the development of efficient and selective macromolecular chelators. Polymer ; Monomer ; Molecular dynamics ; Macromolecule ; Relaxometry ; Sequence (biology) ; Polymer adsorption ; Dynamics (music) Advanced Polymer Synthesis and Characterization ; Polymer Surface Interaction Studies ; Organometallic Complex Synthesis and Catalysis
Authors: Hebatallah Ali | Patricia König | Xuan Quy Tran | Anton Kaus | Hanna Türk | Adnan Hammud | Zahra Gheisari | Vaibhav Vibhu | Vladimir Roddatis | F. Frackmann Schmidt | Raoul Blume | P. V. Zeller | Till Frömling | Felix Gunkel | Axel Knop‐Gericke | K. C. Reuter | Rüdiger‐A. Eichel | Christoph Scheurer | Thomas Lunkenbein
Source: ChemElectroChem (article, 2026-03-12)
Field: Materials Science — Materials Chemistry

Interfacial Atomic and Electronic Structures of LSM/YSZ Thin Films as Models for SOC Air Electrodes Solid oxide cells (SOCs) are highly efficient electrochemical devices, yet their high‐temperature operation induces structural instabilities that limit long‐term performance. Thin‐film electrodes provide a model platform to probe such effects due to their well‐defined geometry and chemistry. Here, we combine high‐resolution electron microscopy, synchrotron X‐ray spectroscopy, and density functional theory to investigate the thermal stability of epitaxial lanthanum–strontium manganite (LSM) films on yttria‐stabilized zirconia (YSZ). Comparing ultrathin (5 nm) and thick (200 nm) films under sintering (1150°C) and operating (800°C) conditions, we identify distinct degradation pathways: thick films remain largely stable but form interfacial , while ultrathin films gradually dewet and aggregate, underscoring their instability as model electrodes. Furthermore, we show that the LSM bulk favors the less conductive rhombohedral phase, whereas, at the LSM/YSZ interface, a cubic‐like LSM polymorph with enhanced electronic transport is stabilized, accompanied by oxygen vacancies, Mn enrichment, and cation disorder. These insights provide design principles for stabilizing interfaces to improve the efficiency and durability of SOCs. Thin film ; Electrode ; Manganite ; Synchrotron ; Sintering ; Thermal stability ; Oxide ; Epitaxy Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; High-Temperature Coating Behaviors
Authors: J. Ragavidurga | T. Sumathi
Source: Asian Journal of Chemistry (article, 2026-03-06)
Field: Materials Science — Materials Chemistry

Preparation and Electrochemical Performance of Fe3O4:Gd@NaYF4 Core-Shell Nanoparticles for Supercapacitor Applications Fe3O4:Gd@NaYF4 core-shell nanoparticles were successfully synthesized using a facile hydrothermal method. The structural analysis confirmed a cubic crystal structure for the prepared core-shell nanoparticles, with an average crystallite size of 52 nm. FESEM and HRTEM studies revealed that the Fe3O4:Gd@NaYF4 product consists of spherical nanoparticles with a core-shell architecture, which was corroborated by EDS mapping showing the distribution of Gd, Na, Y and F elements within the samples. XPS analysis further confirmed the surface composition and determined the valence states of the constituent elements, consistent with the NaYF4 shell. Optical studies revealed indirect bandgap values of 3.60 eV for Fe3O4:Gd and 3.25 eV for the Fe3O4:Gd@NaYF4 core-shell nanoparticles, respectively. The Fe3O4:Gd@NaYF4 electrode exhibited pronounced pseudocapacitive behaviour in CV studies, delivering a substantial specific capacitance of 612 F g–1 at a current density of 1 A g–1. This synergistic combination of pseudocapacitance and high conductivity results in better electrochemical performance, highlighting the strong potential of material for high-performance energy storage devices. Pseudocapacitance ; High-resolution transmission electron microscopy ; Supercapacitor ; Nanoparticle ; Crystallite ; X-ray photoelectron spectroscopy ; Electrochemistry ; Hydrothermal circulation Luminescence Properties of Advanced Materials ; Inorganic Fluorides and Related Compounds ; Ammonia Synthesis and Nitrogen Reduction
Authors: Ali, Hebatallah | König, Patricia | Tran, Xuan Quy | Kaus, Anton | Türk, Hanna | Hammud, Adnan | Gheisari, Zahra | Vibhu, Vaibhav | Roddatis, Vladimir | Schmidt, Franz-Philipp | Blume, Raoul | Zeller, Patrick | Frömling, Till | Gunkel, Felix | Knop-Gericke, Axel | Reuter, Karsten | Eichel, Rüdiger-A. | Scheurer, Christoph | Lunkenbein, Thomas
Source: Repository KITopen (Karlsruhe Institute of Technology) (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Interfacial Atomic and Electronic Structures of LSM/YSZ Thin Films as Models for SOC Air Electrodes Solid oxide cells (SOCs) are highly efficient electrochemical devices, yet their high-temperature operation induces structural instabilities that limit long-term performance. Thin-film electrodes provide a model platform to probe such effects due to their well-defined geometry and chemistry. Here, we combine high-resolution electron microscopy, synchrotron X-ray spectroscopy, and density functional theory to investigate the thermal stability of epitaxial lanthanum–strontium manganite (LSM) films on yttria-stabilized zirconia (YSZ). Comparing ultrathin (5 nm) and thick (200 nm) films under sintering (1150°C) and operating (800°C) conditions, we identify distinct degradation pathways: thick films remain largely stable but form interfacial La$_2$Zr$_2O$_7$, while ultrathin films gradually dewet and aggregate, underscoring their instability as model electrodes. Furthermore, we show that the LSM bulk favors the less conductive rhombohedral phase, whereas, at the LSM/YSZ interface, a cubic-like LSM polymorph with enhanced electronic transport is stabilized, accompanied by oxygen vacancies, Mn2$^+$ enrichment, and cation disorder. These insights provide design principles for stabilizing interfaces to improve the efficiency and durability of SOCs. Thin film ; Electrode ; Manganite ; Synchrotron ; Sintering ; Thermal stability ; Oxide ; Epitaxy ; Density functional theory Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; High-Temperature Coating Behaviors
Authors: Xiandi Meng | Ge Jian Zhu | Siyu Sun | Wenbo Yao | Youqi Zhang | Yong‐Guang Yang | Sun Tianmeng
Source: Advanced Science (article, 2026-02-28)
Field: Materials Science — Materials Chemistry

Nanozymes for Liver Disease Therapy: Advances in Catalytic Activity, Targeting Strategies, and Clinical Translation Natural and artificial enzymes have emerged as promising candidates for biomedical applications, possessing the potential to address redox imbalances and metabolic disorders in liver diseases. However, their clinical translation remains limited by challenges in biocompatibility, targeted delivery, dose-response balance, and long-term stability. Nanozymes, novel nanomaterials with potent enzyme-like catalytic activity, exhibit promising capacities to overcome these challenges. In this review, we discuss nanozymes applied to liver diseases, including metabolic disorders, tissue repair, hepatic tumors, and viral infections. Under physiological and pathological liver conditions, diverse targeting strategies can be applied for the precise delivery of nanozymes. We demonstrate the fundamental mechanisms of nanozymes in scavenging reactive oxygen species (ROS), alleviating oxidative stress, and remodeling the immune microenvironment. The structural features, including size, morphology, composition, and surface modifications of nanozymes, critically influence catalytic performance and targeting efficiency at disease sites. These design criteria improve catalytic activity and reduce drug-induced toxicity, thereby achieving a balance between dosage and therapeutic effects. We highlight the Artificial Intelligence (AI)-driven revolution, in which machine learning contributes to predicting catalytic activity, optimizing structural design, and enabling intelligent applications of nanozymes. Finally, we outline the potential strategies and the limitations of nanozymes for clinical translation in liver disease therapy. Liver disease ; Disease ; Immune system ; Clinical Practice ; Translation (biology) ; Reactive oxygen species ; Mechanism (biology) Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanocluster Synthesis and Applications
Authors: Xiaoming Liu | Ana Arauzo | Sara Fuertes | José Giner Planas | Elena Bartolomé
Source: Journal of Materials Chemistry C (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Pure and mixed {Nd/Yb} carborane-based metal–organic frameworks integrating slow magnetic relaxation, magnetocaloric effect and NIR emission Nd/Yb carborane-based MOFs combine field-induced slow magnetic relaxation, magnetocaloric effects, and NIR emission in one multifunctional material. Magnetic refrigeration ; Characterization (materials science) ; Ferromagnetism ; Thermal management of electronic devices and systems Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Magnetic and transport properties of perovskites and related materials
Authors: Dipanjana Choudhury | Richard Danylyuk | Alexandros Terzopoulos | Natalie S. Potter | Oren A. Scherman | Jonathan Goodman | Dominic S. Wright
Source: Apollo (University of Cambridge) (article, 2026-01-28)
Field: Chemistry — Organic Chemistry

Oligomerisation and Stereoselective Polymerisation of Alkenes and Alkynes Using Pyridyl-based Al(III) Catalysts Dealkylation of the dimers [R2Al(2-py')]2 (2-py’ = 6-substituted pyridyl, R = Me, iBu) with [Ph 3 /sub&gt;C][B(C6 F 5 ) 4 ] gives the putativecations [RAl( 2 -py') 2 (μ-R)AlR] + which can polymerise a range of alkenes with a high degree... Dealkylation of the dimers [R2Al(2-py')]2 (2-py’ = 6-substituted pyridyl, R = Me, iBu) with [Ph 3 /sub&gt;C][B(C6 F 5 ) 4 ] gives the putativecations [RAl( 2 -py') 2 (μ-R)AlR] + which can polymerise a range of alkenes with a high degree of stereo-regularity (syndiotacticity in the case of polystyrene) and cylotrimerise terminal alkynes to tri-substituted benzenes and a fulvene. This is the first report of stereoselective Al(III) polymerisation and of the cyclotrimerisation of alkynes by static catalysis using a main group metal. Stereoselectivity ; Catalysis ; Polymerization ; Alkylation ; Alkyne ; Alkene Organoboron and organosilicon chemistry ; Organometallic Complex Synthesis and Catalysis ; Synthesis and characterization of novel inorganic/organometallic compounds