jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Nicole L. Kelly | Maximillian G. Stanzione | Deborah Brako-Amoafo | Gill Lawrence | Cameron M. Rice | Paul Wheatley | Jonathan M. Keys | Christopher J. Heard | Henry E. Fischer | Alexandra S. Gibbs | Sharon E. Ashbrook | Russell E. Morris
Source: Journal of the American Chemical Society (article, 2026-03-17)
Field: Chemistry — Inorganic Chemistry

Room-Temperature Framework Oxygen Isotope Exchange during Interaction of Water with Hydrophilic Pure-Silica Zeolites Studied Using Nuclear Magnetic resonance Spectroscopy and Neutron Diffraction Four different hydrophobic, low-defect pure-silica zeolites are contacted with isotopically enriched water at room temperature, and all show isotope exchange of <sup>17</sup>O into the Si-O-Si units of the zeolite structure using multiple-quantum MAS NMR spectroscopy. For the CHA zeolite structure, exchange of <sup>18</sup>O into the framework was identified using neutron diffraction─the first time this technique has been used to differentiate oxygen isotopes in any solid-state material. The results indicate that even supposedly very hydrophobic pure-silica zeolites are susceptible to oxygen exchange under very mild aqueous conditions. This has important consequences for our view of the structure of zeolites in contact with water. Zeolite ; Aqueous solution ; Neutron diffraction ; Isotopes of oxygen ; Oxygen ; Oxygen-17 ; Nuclear magnetic resonance spectroscopy ; Isotope Zeolite Catalysis and Synthesis ; Advanced NMR Techniques and Applications ; NMR spectroscopy and applications
Authors: Fawaz S. Alharbi
Source: PLoS ONE (article, 2026-01-20)
Field: Materials Science — Materials Chemistry

Modeling thermoelectric performance of p-type Cu3SbSe4-based chalcogenide materials using decision trees and structural risk error minimization intelligent computational methods Cu3SbSe4-based materials are ternary chalcogenides thermoelectric compounds with unique sphalerite super-lattice structures and adjustable characteristics which stand them out as promising material for attaining efficient thermal and electrical energy conversion. The crystal structure of Cu3SbSe4-based materials consists of Cu-Se three dimensional frameworks with inserted CuSe4 tetrahedra layer. This energy band structure and crystal arrangement in Cu3SbSe4-based materials lead to large seebeck coefficient, low thermal conductivity and large carrier mobility with restricted number of available carriers which hinders the potential of these materials as thermoelectric compound due to low value of thermoelectric performance. Experimental methods of thermoelectric performance (using figure of merit as a measure of energy conversion efficiency) enhancement are laborious, costly and consume appreciable resources which necessitate the need of computational methods for figure of merit prediction. In this contribution, figure of merit of Cu3SbSe4-based materials has been modeled through random forest regression (decision trees) and genetic algorithm incorporated support vector regression (structural risk error minimization-based) model using temperature, dopants ionic radii and their respective concentrations as predictors. Genetically optimized support vector regression (GESVR) model outperforms random forest regression (RFR)-based model with improvement of 188.04%, 30.18% and 42.36% using correlation coefficient, mean absolute error and root mean square error, respectively for testing samples of Cu3SbSe4-based compounds. Influence of inclusions on energy conversion efficiency of Cu3Sb1-xSnxSe4 and Cu3Sb1-xFexSe2.8S1.2 compounds was investigated using GESVR- based model. The simplicity of descriptors coupled with the demonstrated precision would facilitate the exploration of Cu3SbSe4-based materials for green applications and ultimately address the current global energy crisis. Figure of merit ; Structural risk minimization ; Chalcogenide ; Thermoelectric effect ; Thermoelectric materials ; Mean squared error ; Latin hypercube sampling ; Root mean square ; Thermoelectric generator ; Energy (signal processing) Advanced Thermoelectric Materials and Devices ; Machine Learning in Materials Science ; Heusler alloys: electronic and magnetic properties
Authors: András Stirling | Ádám Madarász | Péter Pál Fehér
Source: Research Square (preprint, 2026-01-07)
Field: Chemistry — Organic Chemistry

From Illumination to Prediction: A Kinetic Model for Photocatalytic Activity Photocatalysis ; Excited state ; Ground state ; Reduction (mathematics) ; Kinetic energy ; Excitation Radical Photochemical Reactions ; TiO2 Photocatalysis and Solar Cells ; Advanced Photocatalysis Techniques
Source: International Journal of Corrosion and Scale Inhibition (article, 2026-04-01)
Field: Materials Science — Materials Chemistry

Innovative approaches for the synthesis and application of anti-corrosion coatings for pipeline protection Corrosion of pipelines and metallic structures in the oil and gas industry leads to severe economic losses, environmental hazards, and safety risks.Protective coatings remain one of the most effective strategies to mitigate these problems.This review discusses the importance of anti-corrosion coatings and provides an overview of conventional technologies such as galvanizing, Zn-Ni, Ni-P, aluminum-based, and epoxy coatings, as well as advanced solutions including nanocomposites, graphene-based systems, and diamond-like carbon films.Special attention is given to self-healing coatings, which represent a promising direction in prolonging service life by autonomously repairing microcracks and damages through intrinsic and extrinsic mechanisms.The role of modern analytical techniques such as EIS, LPR, AFM, and SEM in evaluating coating performance is also highlighted.Comparative analysis shows that while traditional coatings offer cost-effectiveness and wide applicability, smart nanocomposite and self-healing coatings demonstrate superior durability under aggressive conditions.The integration of novel materials, sustainable approaches, and intelligent monitoring systems will be crucial for the future development of reliable corrosion protection technologies. Durability ; Corrosion ; Pipeline transport ; Coating ; Damages ; Pipeline (software) ; Service life Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Electrodeposition and Electroless Coatings
Authors: Jinxiu Guo | Haozhe Jia | Runtian Ma | Zuoxiang Ma | Yanjun Cui | Bo Hu | Zhifang Zhang | Haijiao Xie
Source: Research Square (preprint, 2026-04-03)
Field: Materials Science — Materials Chemistry

Bi2Fe4O9/reduced graphene oxide nanocomposites with enhanced peroxidase activity for sensitive glutathione detection Graphene ; Catalysis ; Oxide ; Nanocomposite ; Substrate (aquarium) ; Adsorption ; Lamellar structure ; Detection limit Advanced Nanomaterials in Catalysis ; Sulfur Compounds in Biology ; Electrochemical sensors and biosensors
Authors: Aya A. Mouhamed | Ali M. Yehia
Source: Science and Technology Nexus (article, 2026-01-23)
Field: Materials Science — Materials Chemistry

Translational Biosensors for Biomarker Detection: From Analytical Innovation to Clinical Integration and Future Technology Development Objective This review aims to describe the shift from traditional antioxidant supplements to modern, targeted therapies. It focuses on overcoming key problems like poor bioavailability and lack of specific cellular delivery that have limited older treatments. Material and Methods The analysis examines advanced delivery systems, including nanotechnology carriers such as liposomes and solid lipid nanoparticles. It also evaluates mitochondria-targeting agents like Mitoquinone and synthetic peptides, as well as enhanced formulations of plant-based compounds like curcumin and resveratrol. Results The findings show that nanotechnology carriers greatly improve the stability and absorption of antioxidants. Targeted agents successfully deliver antioxidants directly to mitochondria, the primary source of harmful molecules, showing benefits in heart, brain, and metabolic diseases. Advanced formulations of natural compounds make them more effective, often by boosting the body’s own defense systems. Conclusion The combination of nanotechnology, precise mitochondrial targeting, and enhanced natural compounds defines a new era of precision antioxidant medicine. Future success depends on confirming these benefits in human trials and designing personalized treatment strategies for complex age-related and chronic diseases. Curcumin ; Boosting (machine learning) ; Clinical trial ; Biomarker ; Liposome ; Delivery system ; Precision medicine Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Sirtuins and Resveratrol in Medicine
Authors: Osman Goni Ridwan | Sylvain Pitié | Monika Raj | D. Y. Dai | Gilles Frapper | Haolin Xue | Qiang Zhu
Source: npj Computational Materials (article, 2026-01-06)
Field: Materials Science — Materials Chemistry

AI-assisted rapid crystal structure generation towards a target local environment In material design, traditional crystal structure prediction approaches are expensive as they require extensive structural sampling through expensive energy minimization methods. Emerging artificial intelligence (AI) generative models have shown great promise in rapidly generating realistic crystals, but they typically handle only a few tens of atoms per unit cell. To overcome this limitation, we introduce a symmetry-informed approach, the Local Environment Geometry-Oriented Crystal Generator (LEGO-xtal). Our method generates initial structures using AI models trained on an augmented dataset, and then optimizes them using structure descriptors rather than energy-based optimization. We demonstrate its effectiveness by expanding from 25 known low-energy sp2 carbon allotropes to over 1700, all within 0.5 eV/atom of the ground-state energy of graphite. This framework offers a generalizable strategy for the targeted design of materials with modular building blocks, such as metal-organic frameworks and battery materials. Crystal structure prediction ; Modular design ; Crystal (programming language) ; Energy minimization ; Minification ; Generator (circuit theory) ; Crystal structure Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Thermal Expansion and Ionic Conductivity
Authors: Shixiong Zhang | Yongli Cai | Hong Wen | Liang Liu | Lei Yu | Peng Zhang | Jianping Guo | Ping Chen
Source: Nature Communications (article, 2026-04-09)
Field: Chemistry — Organic Chemistry

Synthesis of aniline from dinitrogen and benzene mediated by magnesium oxide supported sodium hydride The activation and valorization of inert molecules (e.g., dinitrogen (N<sub>2</sub>), alkanes, and alkenes) for the synthesis of nitrogen-containing organic compounds have long been a highly sought-after goal in chemistry. However, it remains a formidable challenge, stemming from the inherent chemical inertness of the robust N ≡ N and C-H bonds, as well as the competitive adsorption and activation of reactants. Consequently, examples of direct C-N bond formation using N<sub>2</sub> and alkanes/alkenes as feedstocks remain exceptionally scarce. Herein, we report that sodium hydride supported on magnesium oxide (NaH/MgO) possesses unique multiple reactive sites, which enable the conversion of N<sub>2</sub> and unactivated arenes and facilitate C-N bond formation. The synergistic interplay between sodium, magnesium, and hydride species at the NaH/MgO interface plays a pivotal role in the reduction of N<sub>2</sub> to NH<sub>x</sub> species. These reactive NH<sub>x</sub> intermediates then deprotonate the aryl C-H bond, attack the alkali-interacted aryl ring, and drive the formation of sodium anilide on the surface. Subsequent protonation of sodium anilide yields aniline with high selectivity (>90%). This work demonstrates the feasibility of transforming N<sub>2</sub> and simple arenes into key nitrogen-containing organic compounds via a solid surface-mediated process, thereby opening ample room for developing heterogeneous catalysts for the transformation of N<sub>2</sub> and organic substrates. Aniline ; Benzene ; Magnesium ; Sodium ; Sodium hydride ; Oxide Nanomaterials for catalytic reactions ; Layered Double Hydroxides Synthesis and Applications ; Magnesium Oxide Properties and Applications
Authors: Aurore E. F. Denjean | David Donat Balcells | Ainara Nova
Source: Journal of Materials Chemistry A (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Impact of metal and active site configurations in hydrogenation reactions with N-doped graphene single atom catalysts A computational study of graphene SACs (Fe, Co, Mn, Ru) shows that the active-site configuration dictates hydrogenation: pyrrolic NHNH is the most preferred, except for Ru. NBO/NEDA rationalize trends, guiding design beyond metal choice. Graphene ; Catalysis ; Metal ; Active site ; Atom (system on chip) ; Transition metal Asymmetric Hydrogenation and Catalysis ; Electrocatalysts for Energy Conversion ; Catalysis for Biomass Conversion
Authors: Yizhi Xu | Jordan Dorrell | Katarina Lisac | Ivana Brekalo | James P. Darby | Andrew George Morris | Mihails Arhangelskis
Source: ArXiv.org (article, 2026-01-08)
Field: Chemistry — Inorganic Chemistry

Hierarchical Crystal Structure Prediction of Zeolitic Imidazolate Frameworks Using DFT and Machine-Learned Interatomic Potentials Crystal structure prediction (CSP) is emerging as a powerful method for the computational design of metal-organic frameworks (MOFs). In this article we employ CSP to perform high-throughput exploration of the crystal energy landscape of zinc imidazolate (ZnIm2). As the most polymorphic member of the zeolitic imidazolate framework (ZIF) family, ZnIm2 has at least 24 reported structural and topological forms, and new polymorphs still being regularly discovered. With the aid of custom-trained machine-learned interatomic potentials (MLIPs) we have performed a high-throughput sampling of over 3 million randomly-generated crystal packing arrangements and identified 9626 energy minima characterized by 1493 network topologies, including 864 topologies that have not been reported before. Experimentally-reported structures of ZnIm2, falling within the search boundaries, were all matched with the predicted structures, demonstrating the power of the CSP method in sampling experimentally-relevant ZIF structures. Finally, through a combination of topological analysis, density and porosity considerations, we have identified a set of structures representing promising targets for future experimental screening. as well as demonstrated how structures of mechanochemically-synthesized MOFs can be identified via matching the experimental powder diffraction patterns with the simulated patterns from the predicted structures. Zeolitic imidazolate framework ; Crystal structure prediction ; Maxima and minima ; Crystal structure ; Network topology ; Topology (electrical circuits) ; Crystal (programming language) ; Imidazolate Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Zeolite Catalysis and Synthesis
Authors: Xueyang Li | Zhengtao Chen | Nana Li | Hang Bao | Bote Zhao | Feifei Dong | Meng Cheng Ni | Zhan Lin
Source: Small (article, 2026-01-17)
Field: Materials Science — Materials Chemistry

Synergistic Dual‐Site Modulation Enabling High‐Performance Cobalt‐Free Perovskite Cathodes for Intermediate‐Temperature Solid Oxide Fuel Cells Solid oxide fuel cells (SOFCs) have emerged as promising energy conversion technologies due to their high efficiency and environmental benefits. Conventional cobalt-based perovskite oxides, though widely employed as cathode materials with favorable oxygen reduction reaction activity, suffer from high cost and thermal instability, hindering their large-scale deployment. To address these limitations, a novel cobalt-free perovskite oxide, Ba<sub>0.8</sub>La<sub>0.2</sub>Fe<sub>0.95</sub>Y<sub>0.05</sub>O<sub>3-δ</sub> (BLFY), is designed through dual-site synergistic substitution of La at A-site and Y at B-site based on a BaFeO<sub>3-δ</sub> framework to enhance structural stability, oxygen vacancy concentration, and oxygen-ion transport kinetics. Comprehensive physicochemical and electrochemical characterizations confirm that BLFY adopts a single-phase cubic perovskite structure with abundant oxygen vacancies and high oxygen-ion mobility. As a result, the BLFY electrode demonstrates excellent electrochemical performance, delivering an ultralow area-specific resistance of only 0.07 Ω·cm<sup>2</sup> and a high peak power density of 1280 mW·cm<sup>-2</sup> at 600°C, outperforming its singly modified counterparts (Ba<sub>0.8</sub>La<sub>0.2</sub>FeO<sub>3-δ</sub> and BaFe<sub>0.95</sub>Y<sub>0.05</sub>O<sub>3-δ</sub>) and multiple benchmark cobalt-based cathodes. It also maintains outstanding thermal and operational stability over extended durations. These findings highlight the effectiveness of dual-site synergistic design in engineering high-performance cobalt-free perovskite cathodes, offering a promising route toward cost-efficient and durable SOFCs for intermediate-temperature operation. Perovskite (structure) ; Cathode ; Electrochemistry ; Oxide ; Electrode ; Oxygen reduction ; Fuel cells ; Oxygen ; Power density Advancements in Solid Oxide Fuel Cells ; Electrocatalysts for Energy Conversion ; Chemical Looping and Thermochemical Processes
Authors: Velid Ünsal | Leyla Ercan | Cemile Günbegi Çalışkan
Source: Discover Nano (article, 2026-03-09)
Field: Materials Science — Materials Chemistry

Characterization of zinc oxide and iron oxide nanoparticles stabilized with morin hydrate, and investigation and comparison of their antioxidant, antimicrobial, apoptotic, and anticarcinogenic properties This study aimed to synthesize and characterize morin hydrate-stabilized ZnO and FeO nanoparticles and to compare their antioxidant, antimicrobial, apoptotic, and anticarcinogenic properties in in vitro models. The data obtained from this study, through biological evaluations and various characterizations, can contribute to the development of new nanotherapy methods against various infectious diseases and cancer. The synthesized nanoparticles were characterized by UV-Visible spectrophotometry (UV-Vis), Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), and energy dispersive X-ray (EDX). The antimicrobial activity of these nanoparticles against gram-negative (E. coli ATCC 11229, K. pneumoniae ATCC 13883, S. aureus ATCC 25923, P. aeruginosa ATCC 9027), gram-positive (S. aureus ATCC 25923), and fungal (C. albicans ATCC 10231) strains was evaluated. Antioxidant capacity analyses were performed using DPPH, FRAP, and CUPRAC methods. The cytotoxic effects of nanoparticles were investigated in the HCT-116 colon cancer cell line. Cell viability and apoptosis markers were assessed using AO/EB staining, Annexin-V/Propidium Iodide (PI) staining, and flow cytometry, and cell populations were quantitatively separated. In the UV-Vis spectrum, MrZnO exhibited a broader absorption peak at approximately 300 nm, while MrFeO exhibited a broader absorption peak at approximately 350 nm. FTIR spectra (MrZnO-MrFeO) were recorded to determine the functional groups of the biomolecules involved in the synthesis. In SEM images, MrZnO showed a uniform size distribution, rectangular prism morphology, low aggregation, and smooth surface properties, while MrFeO showed a uniform size distribution and negligible aggregation properties. While MrZnO exhibited a broad spectrum of activity, MrFeO nanoparticles exhibited a narrower spectrum of activity and a more limited overall antimicrobial potential compared to MrZnO. MrFeO (IC<sub>50</sub>:210 µg/mL) exhibited a cytotoxic effect compared to MrZnO (IC<sub>50</sub>:277 µg/mL) in HCT116 colon cancer cells and higher antioxidant activity compared to MrZnO in all tests (CUPRAC, FRAP, DPPH). In conclusion, MrZnO nanoparticles exhibited higher antimicrobial activity compared to MrFeO, while MrFeO exhibited superior antioxidant properties in all tests and exhibited higher cytotoxic and apoptotic effects on cancer cells compared to MrZnO. Morin ; Zinc ; Nanoparticle ; Characterization (materials science) ; Iron oxide ; Iron oxide nanoparticles Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery ; Magnesium Oxide Properties and Applications
Authors: Ali Ghavipanjeh | Sadegh Sadeghzadeh | Nader Malih
Source: RSC Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Thermal shock resistance of various two-dimensional materials: a comparative analysis Understanding the ultrafast thermomechanical response of two-dimensional (2D) materials is crucial for their integration into next-generation nanoelectronic and thermal management technologies. In this study, molecular dynamics simulations are used to systematically evaluate the thermal shock resistance of graphene, C<sub>3</sub>N, BC<sub>3</sub>, three BC<sub>6</sub>N configurations, biphenylene, borophene, and hexagonal boron nitride (h-BN). A localised, rapid temperature increase is applied to generate stress waves, enabling direct assessment of wave-propagation velocity, decay rate, energy dissipation, atomic displacement, and temperature changes in both armchair and zigzag orientations. The findings reveal strong correlations between lattice topology and non-equilibrium thermomechanical behaviour. Graphene and C<sub>3</sub>N show exceptional shock tolerance, with high wave speeds and minimal attenuation; C<sub>3</sub>N demonstrates nearly undamped propagation. Borophene exhibits notable anisotropy, with wave transmission and dissipation depending on direction, whereas biphenylene and BC<sub>3</sub> exhibit significant damping and stress irregularities due to their structures. The trends highlight how thermal shock resistance depends on bonding structure, coordination, and lattice symmetry. This work provides a unified benchmark for transient thermal-mechanical performance in 2D materials and offers valuable guidance for selecting and designing atomically thin systems for high-thermal-demand applications. Thermal shock ; Thermal ; Ultrashort pulse ; Shock (circulatory) ; Thermal resistance ; Thermal management of electronic devices and systems Thermal properties of materials ; 2D Materials and Applications ; Boron and Carbon Nanomaterials Research
Authors: Zoobia Bashir | Mahroza Kanwal Khan | Xi Zhang
Source: Gels (article, 2026-02-24)
Field: Materials Science — Surfaces, Coatings and Films

Recent Progress and Morphological Distribution of Polydopamine-Based Biomaterials and Their Applications Polydopamine (PDA) is a bioinspired polymer known for its strong adhesiveness, biocompatibility, and functional properties, making it highly useful in biomedical applications. This review highlights recent progress in PDA-based biomaterials, with a focus on their morphology, synthesis techniques, and various biomedical uses. It examines how PDA composites, which are formed at the nanoscale and macroscale levels, contribute to drug delivery, tissue engineering, wound healing, and cancer treatment. The ability of PDA to create stable, functional coatings and composites that bond well with different biomaterials enhances its therapeutic potential. This review also discusses challenges such as structural stability, toxicity, and production scale. Additionally, it covers different polymerization mechanisms and their implications for future clinical use. With ongoing advancements, PDA-based materials hold great promise for personalized medicine, including targeted drug delivery, photothermal therapy, and tissue regeneration. Overall, this overview emphasizes the vital role of PDA in the progression of biomedical technology and its potential for future applications. Drug delivery ; Photothermal therapy ; Tissue engineering ; Cancer treatment ; Cancer therapy ; Targeted drug delivery ; Biomimetic materials Polymer Surface Interaction Studies ; Hydrogels: synthesis, properties, applications ; Electrospun Nanofibers in Biomedical Applications