jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Nele Johanna Künnecke | Irene Morales | M. W. Schaefer | Sebastian Polarz
Source: Nanomaterials (article, 2026-02-06)
Field: Materials Science — Biomaterials

Insights into Growing Silica Around Monocrystalline Magnetite Nanorods Leading to Colloids with Improved Magnetic Properties—Obstacles and Solutions Nanoparticles of ferrimagnetic magnetite (Fe<sub>3</sub>O<sub>4</sub>) are cornerstones of modern nanoscience and technology, primarily due to their superparamagnetic behavior. Beyond traditional applications in magnetorheology and magnetic hyperthermia, these materials are increasingly vital in fields like active matter, where precise surface fine-tuning is crucial. While coating isotropic, quasi-spherical magnetite nanoparticles with silica is a well-established and versatile route towards functionalization, transferring this achievement to nanorod systems remains a significant challenge. Successful coating of these high-aspect-ratio geometries would allow to exploit the direction-dependent properties and increased magnetic anisotropies. However, current literature largely focuses on polycrystalline rods composed of small, clustered subunits, which limits their magnetic potential. This work describes a breakthrough in the homogeneous silica coating and stabilization of monocrystalline magnetite nanorods. We demonstrate that the superior magnetic properties of these "naked" monocrystalline rods induce strong dipole-dipole interactions, which trigger aggregation and typically prevent the isolation of individual and homogeneously coated core-shell nanoparticles. By investigating the specific mechanisms of this aggregation, we established a robust coating procedure that yields the desired isolated particles. Critically, we show that the magnetite nanorods retain their monocrystalline integrity within the silica shell, thereby preserving the enhanced magnetic properties of the original nanocrystals. Monocrystalline silicon ; Magnetite ; Nanorod ; Coating ; Superparamagnetism ; Ferrimagnetism ; Magnetic nanoparticles ; Crystallite Nanoparticle-Based Drug Delivery ; Characterization and Applications of Magnetic Nanoparticles ; Magnetic Properties and Synthesis of Ferrites
Authors: Minglei Jia | Mengyue Lan | Tiexin Zhu | Zhaoyang Han | Chao Jin | Bing Wang
Source: Acta Materialia (article, 2026-02-02)
Field: Materials Science — Materials Chemistry

Tunable photocatalytic properties via layer-controlled polarization in 2D SnP2Se6/GaN heterostructures Photocatalysis ; Heterojunction ; Water splitting ; Polarization (electrochemistry) ; Catalysis ; Photocatalytic water splitting ; Charge carrier ; Oxygen evolution 2D Materials and Applications ; Advanced Photocatalysis Techniques ; Ga2O3 and related materials
Authors: Angelica Isabella Christian | Farah Nurlidar | Dien Puji Rahayu | Ade Lestari Yunus | Tita Puspitasari | Yudi Nugraha Thaha | Lutviasari Nuraini | Rossy Choerun Nissa | Yeyen Nurhamiyah
Source: Radiation Physics and Chemistry (article, 2026-01-30)
Field: Materials Science — Biomaterials

Gamma irradiation-induced enhancement of agar-based bioplastics incorporating poly(lactic acid) and poly(butylene adipate-co-terephthalate) Bioplastic ; Absorption of water ; Degradation (telecommunications) ; Chain scission ; Ultimate tensile strength ; Irradiation ; Absorption (acoustics) ; Fabrication biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging ; Polymer composites and self-healing
Authors: Md Sydul Islam | Matthew J. Allen
Source: Inorganic Chemistry (article, 2026-01-24)
Field: Materials Science — Materials Chemistry

Controlling the Kinetic and Electrochemical Properties of Eu <sup>II</sup> –Containing Complexes Using Peripheral Charges The development of Eu-based contrast agents for magnetic resonance imaging requires careful balance between electrochemical potential and inertness with respect to metal dissociation. Using coordination chemistry, this study aimed to understand how the distance between peripheral anionic groups and Eu<sup>II</sup> in macrocyclic complexes affects these properties. Four Eu<sup>II</sup>-containing complexes were synthesized with different maximum-possible distances between the Eu<sup>II</sup> ion and peripheral anionic groups of the ligand. Electrochemical potentials were measured using cyclic voltammetry, and dissociation rates were measured at pH 7 using an electrochemical method and at pH 1 using an acid-catalyzed dissociation method. Electrochemical studies show that increasing the maximum-possible distance between Eu<sup>II</sup> and peripheral charges shifts electrochemical potentials to more positive values. Additionally, a decrease in the dissociation rates was observed at pH 7 with increasing maximum-possible distance. The Eu<sup>II</sup>-containing complex with the largest maximum-possible distance exhibited the slowest dissociation rate. Statistical analysis confirmed that trends are significant. The findings are expected to provide a framework for the rational design of Eu<sup>II</sup>-based contrast agents for magnetic resonance imaging in which redox accessibility and kinetic inertness can be fine-tuned independently by controlling the distance of peripheral charges from Eu<sup>II</sup>. Electrochemistry ; Dissociation (chemistry) ; Kinetic energy ; Electrode ; Metal ; Peripheral ; Redox ; Ion Lanthanide and Transition Metal Complexes ; Radioactive element chemistry and processing ; Nanoparticle-Based Drug Delivery
Authors: Dr. Rakesh Kumar Kurre
Source: International Journal of Emerging Technologies and Innovative Research (article, 2026-03-10)
Field: Materials Science — Materials Chemistry

Engineering SrSnO₃ and BaSnO₃ Thin and Thick Film Gas Sensors: Structural Optimization and Integration Strategies The development of gas sensors has been completely transformed by developments in thin and thick film technologies, with SrSnO₃ and BaSnO₃ becoming materials of considerable importance. Because of their excellent sensitivity, selectivity, and thermal stability, these perovskite oxides have shown remarkable promise in industrial, automotive, and environmental monitoring applications. In order to ascertain the structural and morphological properties of these films, this research investigates the manufacturing techniques, such as sol-gel, co-precipitation, and solid-state reaction approaches. While thick films offer improved robustness and stability under harsh conditions, thin films, which are distinguished by their high surface-to-volume ratios, offer quick response and recovery periods. Doping strategies have further enhanced the performance of SrSnO₃ and BaSnO₃ through modifying electrical characteristics, increasing charge carrier mobility, and adding oxygen vacancies. Lanthanum, cerium, and zinc oxide are examples of rare earth and metal oxide dopants that have greatly increased gas-sensing efficiency for a variety of target gases, including NOx, CO, and hydrogen. Structural optimization, including control over grain size, porosity, and crystallinity, has been shown to directly impact adsorption-desorption kinetics, thereby enhancing sensitivity and selectivity. Additionally, the correlation between electronic properties, such as conductivity and bandgap, and gas-sensing performance highlights the importance of fine-tuning material properties for specific applications. The paper emphasizes the versatility of SrSnO₃ and BaSnO₃ in tackling urgent issues in gas sensing and suggests avenues for further study, such as the development of hybrid materials and incorporation into Internet of Things-enabled systems. Making use of these developments, SrSnO₃ and BaSnO₃-based gas sensors can significantly contribute to environmental sustainability and industrial safety.. Oxygen sensor ; Thin film ; Oxide ; Robustness (evolution) ; Dopant ; Perovskite (structure) ; Doping ; Thermal stability Electronic and Structural Properties of Oxides ; Gas Sensing Nanomaterials and Sensors ; Chemical and Physical Properties of Materials
Authors: Qingyi Kang | Liuying Wang | Gu Liu | Jie Huang | Kejun Xu | Wenhao Wang | Lingjie Hu | Weichao Wang | Bin Wang | Tonghao Liu
Source: Journal of Alloys and Compounds (article, 2026-03-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nitrogen-doped porous carbon for high-performance broadband microwave absorption Reflection loss ; Nanosheet ; Doping ; Pyrolysis ; Conductivity ; Absorption (acoustics) ; Microwave ; Polarization (electrochemistry) ; Absorption band Electromagnetic wave absorption materials ; Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies
Authors: Yufeng Wang | Lu Wei | Lin Liu | Hao Xu | Haibin Ling
Source: ArXiv.org (article, 2026-01-09)
Field: Materials Science — Materials Chemistry

How well can off-the-shelf LLMs elucidate molecular structures from mass spectra using chain-of-thought reasoning? Mass spectrometry (MS) is a powerful analytical technique for identifying small molecules, yet determining complete molecular structures directly from tandem mass spectra (MS/MS) remains a long-standing challenge due to complex fragmentation patterns and the vast diversity of chemical space. Recent progress in large language models (LLMs) has shown promise for reasoning-intensive scientific tasks, but their capability for chemical interpretation is still unclear. In this work, we introduce a Chain-of-Thought (CoT) prompting framework and benchmark that evaluate how LLMs reason about mass spectral data to predict molecular structures. We formalize expert chemists' reasoning steps-such as double bond equivalent (DBE) analysis, neutral loss identification, and fragment assembly-into structured prompts and assess multiple state-of-the-art LLMs (Claude-3.5-Sonnet, GPT-4o-mini, and Llama-3 series) in a zero-shot setting using the MassSpecGym dataset. Our evaluation across metrics of SMILES validity, formula consistency, and structural similarity reveals that while LLMs can produce syntactically valid and partially plausible structures, they fail to achieve chemical accuracy or link reasoning to correct molecular predictions. These findings highlight both the interpretive potential and the current limitations of LLM-based reasoning for molecular elucidation, providing a foundation for future work that combines domain knowledge and reinforcement learning to achieve chemically grounded AI reasoning. Similarity (geometry) ; Fragmentation (computing) ; Interpretation (philosophy) ; Benchmark (surveying) ; Chemical similarity ; Diversity (politics) ; Process (computing) Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Biomedical Text Mining and Ontologies
Authors: Yufeng Wang | Lu Wei | Lin Liu | Hao Xu | Haibin Ling
Source: arXiv (Cornell University) (preprint, 2026-01-09)
Field: Materials Science — Materials Chemistry

How well can off-the-shelf LLMs elucidate molecular structures from mass spectra using chain-of-thought reasoning? Mass spectrometry (MS) is a powerful analytical technique for identifying small molecules, yet determining complete molecular structures directly from tandem mass spectra (MS/MS) remains a long-standing challenge due to complex fragmentation patterns and the vast diversity of chemical space. Recent progress in large language models (LLMs) has shown promise for reasoning-intensive scientific tasks, but their capability for chemical interpretation is still unclear. In this work, we introduce a Chain-of-Thought (CoT) prompting framework and benchmark that evaluate how LLMs reason about mass spectral data to predict molecular structures. We formalize expert chemists' reasoning steps-such as double bond equivalent (DBE) analysis, neutral loss identification, and fragment assembly-into structured prompts and assess multiple state-of-the-art LLMs (Claude-3.5-Sonnet, GPT-4o-mini, and Llama-3 series) in a zero-shot setting using the MassSpecGym dataset. Our evaluation across metrics of SMILES validity, formula consistency, and structural similarity reveals that while LLMs can produce syntactically valid and partially plausible structures, they fail to achieve chemical accuracy or link reasoning to correct molecular predictions. These findings highlight both the interpretive potential and the current limitations of LLM-based reasoning for molecular elucidation, providing a foundation for future work that combines domain knowledge and reinforcement learning to achieve chemically grounded AI reasoning. Similarity (geometry) ; Fragmentation (computing) ; Interpretation (philosophy) ; Benchmark (surveying) ; Chemical similarity ; Diversity (politics) ; Process (computing) Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Biomedical Text Mining and Ontologies
Authors: Huanhuan Li | Quan Lu Li | Haoyu Wang | Yifei Liang | Ying Zheng | Xing Zhao | Xiaonan Kang | Chunlin Song | Yan Yan | Mingyuan Gao | Yuhua Sun | Hua Tan | Haibo Zhang | Gang Liu | Shengguo Lu | Shenglin Jiang
Source: Journal of Material Science and Technology (article, 2026-02-13)
Field: Materials Science — Materials Chemistry

The large electrocaloric effect with broad operational temperature range in (Ba, Sr)(Hf, Ti)O3 systems achieved through La3+-induced ferroelectric phase transition for miniaturized solid-state refrigeration Electrocaloric effect ; Refrigeration ; Dielectric ; Ferroelectricity ; Phase transition ; Electric field ; Polarization (electrochemistry) ; Adiabatic process Ferroelectric and Piezoelectric Materials ; Ferroelectric and Negative Capacitance Devices ; Microwave Dielectric Ceramics Synthesis
Authors: Zhigang Tang | Jiaxin Li | Dan Wang | Lijuan Chen | Junwei Zhao
Source: Coordination Chemistry Reviews (article, 2026-03-31)
Field: Materials Science — Materials Chemistry

Frontier advances in polyoxometalates templated by main group VI heteroatoms Heteroatom ; Group (periodic table) ; Frontier ; Polyoxometalate ; Main group element Polyoxometalates: Synthesis and Applications ; TiO2 Photocatalysis and Solar Cells ; Catalysis and Oxidation Reactions
Authors: Younes Ait Bella | Abdelali El Omrani | Macmillan Chanda | Houda Karibe | Said Sair | Mohamed Naji | Abdessamad Faik | H. Ait Ousaleh
Source: ACS Applied Materials & Interfaces (article, 2026-03-18)
Field: Materials Science — Materials Chemistry

High-Entropy Perovskite Air Electrodes: Combined DFT–AIMD and Experimental Insights into Reversible Oxygen Evolution Reaction/Oxygen Reduction Reaction Activity Despite their high bidirectional energy efficiency, the advancement of reversible solid oxide cells (R-SOCs) is constrained by the limited catalytic activity and durability of bifunctional air electrodes governing the oxygen reduction reaction/oxygen evolution reaction. First-principles calculations (density functional theory + U/ab initio molecular dynamics (AIMD)) were conducted to uncover the structure-property relationships in high-entropy perovskites La<sub>0.2</sub>Pr<sub>0.2</sub>Ba<sub>0.2</sub>Sm<sub>0.2</sub>Sr<sub>0.2</sub>Co<sub>0.8</sub>M<sub>0.2</sub>O<sub>3-δ</sub> (M = Cu, Fe) as air electrodes for R-SOCs. Explicitly disordered supercells revealed composition with induced structural distortions affecting local octahedral environments, while DFT-optimized lattice parameters in excellent agreement with X-ray diffraction data (error < 0.5%) have been achieved. Fe-/Cu-doped material shows a metallic character supporting good electronic conductivity. The O 2p band center location correlates with structural stability (cohesive energy), yielding high (3.19 eV) and low (1.56 eV) oxygen vacancy formation energies for Fe- and Cu-doped materials, respectively. Consistently, experimental results confirm that Fe-doping enhanced structural and thermal stability, while Cu-doping reveals an ease in oxygen vacancy creation with high reactivity. Diffusion analyses using the climbing image nudged elastic band, SoftBV, and AIMD revealed both open and closed oxygen pathways, governed by local bottleneck geometry and disorder, with Fe-doping exhibiting more continuous channels, as confirmed by a higher oxygen diffusion coefficient in AIMD simulation. Electrochemical impedance spectroscopy measurements demonstrate a defect-creation-dominated electrochemical response for Cu-doped material, while a more diffusion-controlled behavior with comparatively stable impedance evolution has been noticed for Fe-doped perovskite. Finally, the O<sub>2</sub> adsorption calculations identified Co sites as the most catalytically active, with adsorption energies of -1.98 and -1.65 eV for Fe- and Cu-doped materials, respectively. Together, these insights highlight the critical role of configurational entropy in fine-tuning electronic structure, defect formation, and oxygen transport for high-performance bifunctional electrodes. Oxygen evolution ; Density functional theory ; Perovskite (structure) ; Dielectric spectroscopy ; Vacancy defect ; Oxygen ; Oxide ; Bifunctional ; Diffusion Advancements in Solid Oxide Fuel Cells ; High Entropy Alloys Studies ; High-Temperature Coating Behaviors
Authors: Tatevik Sargsyan | Silva M. Jamgaryan | Lala Stepanyan | Avetis Tsaturyan | В. О. Миттова | Zurab Tsetskhladze | Nino Motsonelidze | Ekaterine Gorgoshidze | Niccolò Nova | Hayarpi Simonyan | Karapet R. Ghazaryan | Franco Bisceglie | Giovanni N. Roviello
Source: Results in Chemistry (article, 2026-03-07)
Field: Chemistry — Organic Chemistry

Solvent-modulated antioxidant activity and molecular binding of a heterocyclic sulfur dipeptide: A spectroscopic and theoretical study A novel sulfur-containing heterocyclic dipeptide (compound 3) was synthesized and preliminarily evaluated for its therapeutic potential in combination with bioactive plant extracts. The antioxidant activity of the dipeptide was assessed using DPPH radical scavenging and phosphomolybdate assays. In the DPPH assay, compound 3 exhibited dose-dependent activity, with EC₅₀ values of 2.39 ± 0.24 mg/mL in methanol and 2.84 ± 0.29 mg/mL in DMSO, indicating greater efficacy in methanol. Conversely, the phosphomolybdate assay revealed higher total antioxidant capacity in DMSO, suggesting solvent-dependent behavior. Antibacterial activity was tested against Escherichia coli ATCC 25922 using the Kirby–Bauer diffusion method. While compound 3 alone showed no inhibitory effect at concentrations up to 50 mg/disk, its combination with methanolic extracts of Paeonia daurica subsp. mlokosewitschii (leaves and roots) resulted in a dose-dependent reduction of the plant extracts' antibacterial activity, indicating a modulatory interaction that may influence phytotherapeutic efficacy. Independently, the plant extracts demonstrated measurable antibacterial activity, with inhibition zones of 13.61 ± 0.17 mm (leaves) and 13.75 ± 0.05 mm (roots) at 200 μg/disk. Circular dichroism (CD) spectroscopy using bovine serum albumin (BSA) revealed specific peptide–protein binding interactions, supporting the biological relevance of the dipeptide. These findings were further supported by Density Functional Theory (DFT) calculations, molecular docking, and CD spectral deconvolution, providing insight into the compound's structural and interaction properties. Overall, the study highlights the potential of compound 3 as a modulator of plant-derived bioactivities and its relevance in the development of synergistic therapeutic strategies. • Novel sulfur-containing dipeptide (3) synthesized and structurally analyzed. • Dipeptide shows solvent-dependent antioxidant activity via DPPH and TAC assays. • Combined with Paeonia extracts, 3 modulates antibacterial efficacy dose-wise. • CD and DFT studies confirm peptide binding to BSA and structural stability. • Zongertinib-like synergy suggests potential for phytotherapeutic fine-tuning. Antioxidant ; Sulfur ; Spectroscopy ; Density functional theory ; Molecule Free Radicals and Antioxidants ; Organic Chemistry Cycloaddition Reactions ; Sulfur Compounds in Biology
Authors: Hsiao-Ching Su | Chiun-Wei Huang | Sheng-Hung Wang | Chien-Yi Chang | Jia-Yu Lin | Yi-Hsiang Tseng | Hung-Hsiang Wu | Nan-Wei Su | Feng-Ting Huang
Source: International Journal of Biological Macromolecules (article, 2026-02-01)
Field: Materials Science — Biomaterials

Structure-guided rational design of ferritin nanocages unlocks thermoresponsive channels for accelerated drug encapsulation Nanocages ; Rational design ; Drug design ; Ferritin ; Molecular dynamics ; Peptide ; Limiting ; Drug delivery ; Protein engineering ; Nanoparticle Nanoparticle-Based Drug Delivery ; Advanced biosensing and bioanalysis techniques ; Iron Metabolism and Disorders
Authors: Swarnima Tiwari | Anirudh Srivastava | Malik Abdul Rub
Source: Colloid Journal (article, 2026-02-01)
Field: Materials Science — Materials Chemistry

Eco-Responsive Biosynthesis of Silver Nanoparticles Using Chenopodium album: Influence of Environmental Parameters and pH This study reports the eco-friendly synthesis of silver nanoparticles (AgNPs) using Chenopodium album (CA) leaf extract and evaluates their antifungal efficacy against Rhizoctonia solani. UV–Vis spectroscopy confirmed nanoparticle formation through pH- and extract volume-dependent red-shifts in surface plasmon resonance (SPR) peaks (405–435 nm), indicative of increased particle size and yield. Tauc plot analysis revealed a non-linear band gap variation (2.97 to 2.58 eV), reflecting quantum confinement effects influenced by pH. XRD patterns confirmed the crystalline nature and FCC structure of the AgNPs, while DLS and TEM analyses showed particle growth from 16.36 nm (pH 6) to 78.26 nm (pH 12), accompanied by morphological shifts and aggregation. Zeta potential values decreased from –30.92 to –14.75 mV, indicating reduced colloidal stability under alkaline conditions. In vitro assays demonstrated significant mycelial growth inhibition (MGI), with up to 91% suppression at pH 12 using 1.0 mL of CA extract. EC50 values confirmed enhanced dose- and pH-dependent antifungal potency. Notably, seasonal and temporal cues critically shaped the biosynthesis of CA-AgNPs; spring in Meerut (25°C, 55% RH) yielded ultra-small, stable particles (26 nm, SPR 410 nm) and peak antifungal performance (MGI 89%). These findings reveal how nature’s rhythm–via temperature, humidity, and harvest timing–can be harnessed to fine-tune nanoparticle functionality, presenting a promising green route for antifungal nanomaterial development. Surface plasmon resonance ; Silver nanoparticle ; Zeta potential ; Nanoparticle ; Biosynthesis ; EC50 ; Nanomaterials ; Particle size ; Mycelium Nanoparticles: synthesis and applications ; Diatoms and Algae Research ; Plant Growth Enhancement Techniques