jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sergey A. Sapchenko | Rodion V. Belosludov | Íñigo J. Vitórica‐Yrezábal | Iván da Silva | X. Chelsea Chen | George F. S. Whitehead | John Maddock | Louise S. Natrajan | Meredydd Kippax‐Jones | Dukula De Alwis Jayasinghe | Carlo Bawn | Daniil M. Polyukhov | Yinlin Chen | Vladimir P. Fedin | Sihai Yang⧫ | Martin Schröder
Source: Nature Communications (article, 2025-02-12)
Field: Chemistry — Inorganic Chemistry

Direct synthesis of a semiconductive double-helical phosphorus allotrope in a metal-organic framework There remains much ambiguity regarding the structure of red phosphorus. We report the adsorption and photo-polymerisation of P<sub>4</sub> molecules encapsulated in an indium(III)-based metal-organic framework to afford a double-helical chain composite comprising of [P<sub>8</sub>] units. The similarity between the Raman spectrum of bulk red phosphorus and of the metal-organic framework - (P<sub>8</sub>)<sub>n</sub> adduct suggests the presence of such helical chains in the structure of amorphous red phosphorus. This provides crystallographic evidence of the structural building blocks of the red phosphorus allotrope stabilized within the pores of a metal-organic host. The (P<sub>8</sub>)<sub>n</sub> inclusion compound is an air-stable semiconductor with a band gap of 2.3 eV, which is relevant for gas detection and photo-catalysis. We demonstrate that this phosphorus adduct demonstrates a 10-fold increase in conversion in the oxidation of methyl orange dye compared with the parent metal-organic framework material. Adduct ; Phosphorus ; Metal-organic framework ; Materials science ; Catalysis ; Adsorption ; Raman spectroscopy ; Metal ; Band gap ; Molecule ; Inorganic chemistry ; Chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; 2D Materials and Applications ; Inorganic Chemistry and Materials
Authors: Rushiraj P. Bhosale | Shruti Gupta | Balasubramanian Kandasubramanian
Source: ChemistrySelect (article, 2025-03-01)
Field: Chemistry — Inorganic Chemistry

Advances in Metal‐Organic Frameworks for Use in 3D Printing Techniques Abstract This study delves into the innovative intersection of 3D printing and metal‐organic frameworks (MOFs), highlighting their potential to revolutionize material science and engineering. MOFs, known for their crystalline architecture, high porosity, and functional versatility, have traditionally been synthesized using conventional methods, which face challenges in scalability and customization. This work explores the advantages of 3D printing in fabricating MOF‐based materials, enabling precise geometric tailoring and enhanced structural integration. The classification into zeolitic MOFs, hierarchically organized MOFs, and porous coordination polymers underscores their diverse applications across fields such as energy storage, gas separation, and biomedical engineering. Furthermore, the potential of 3D‐printed MOFs in advanced applications like drug delivery, environmental remediation, and electronic devices is thoroughly analyzed. This comprehensive review emphasizes the transformative role of 3D printing in unlocking the full potential of MOFs, providing a pathway for novel material innovations and multidisciplinary applications. 3D printing ; Metal-organic framework ; Computer science ; Nanotechnology ; Materials science ; Metallurgy ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Covalent Organic Framework Applications
Authors: Kaaviah Manoharan | Martin Pumera
Source: npj Flexible Electronics (article, 2025-12-01)
Field: Materials Science — Materials Chemistry

Integrated health monitoring system with flexible asymmetric supercapacitors based on 2D Ti₃C₂ MXene and transitional metal oxides Abstract Developing flexible, lightweight, and portable medical devices for continuous health monitoring requires compact and sustainable energy storage solutions. Traditional devices often rely on bulky wired equipment or battery-powered systems requiring frequent recharging, limiting practicality. We developed a flexible and stable asymmetric supercapacitor using MXene and transition metal oxide nanocomposite. In half cells, the electrolyte was 1M H₂SO₄; in full cells, a PVA/H₂SO₄ gel was used. Among the composites, Fe₂O₃@Ti₃C₂ showed superior electrochemical performance due to surface redox reactions enhancing pseudocapacitance. The Fe₂O₃@Ti₃C₂||Ti₃C₂ electrode delivered high specific capacitance, excellent power density, remarkable cyclic stability, and mechanical durability over 10,000 bending cycles. The assembled device successfully powered small electronics (LEDs and digital thermometers). Also, integrated with a pressure sensor to monitor human heartbeat signals in real time, with wireless data transmission to a mobile device. This work demonstrates the efficiency and applicability of Fe₂O₃@Ti₃C₂ flexible supercapacitors for next-generation wearable and biomedical electronics. Supercapacitor ; Wearable computer ; Capacitive sensing ; Energy storage ; Electronics ; Wearable technology ; Pressure sensor ; Energy transformation ; Electrode MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials
Authors: Zhussupbek M. Salikhodzha | Guldari B. Bairbayeva | Anatoli I. Popov | Raigul N. Suleimen | K.B. Zhangylyssov | Е. Н. Попова | Marina Koņuhova
Source: Solids (article, 2025-09-25)
Field: Materials Science — Materials Chemistry

DFT Study of Oxygen Ion Migration in Mg-Doped Cubic Zirconia This work presents a theoretical investigation of ionic conductivity in cubic zirconia (c-ZrO2) doped with magnesium, using density functional theory (DFT) with the hybrid B3LYP functional as implemented in the CRYSTAL23 software package. It was found that the spatial arrangement of magnesium atoms and oxygen vacancies significantly affects the energy barriers for oxygen ion migration. Configurations with magnesium located along and outside the migration path were analyzed. The results show that when Mg2+ is positioned along the migration trajectory and near an oxygen vacancy, stable defect complexes are formed with minimal migration barriers ranging from 0.96 to 1.32 eV. An increased number of Mg atoms can lead to a further reduction in the barrier, although in certain configurations the barriers increase up to 3.0–4.6 eV. When doping occurs outside the migration path, the energy profile remains symmetric and moderate (0.9–1.1 eV), indicating only a weak background influence. These findings highlight the critical role of coordinated distribution of Mg atoms and oxygen vacancies along the migration pathway in forming efficient ion-conducting channels. This insight offers potential for designing high-performance zirconia-based electrolytes for solid oxide fuel cells and sensor applications. Density functional theory ; Oxygen ; Cubic zirconia ; Electrolyte ; Doping ; Oxide ; Ionic conductivity ; Work (physics) Catalytic Processes in Materials Science ; Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides
Authors: Sandra Guzman-Sanchez | Niketan Patel | Alexandre Soares Rosado
Source: Frontiers in Bioengineering and Biotechnology (article, 2025-10-17)
Field: Materials Science — Surfaces, Coatings and Films

Recent progress of polydopamine nanoparticles as advanced antimicrobial nanomaterials The global rise of antimicrobial resistance has driven the search for novel antimicrobial strategies with higher effectiveness than common antibiotics. Among various solutions, polydopamine nanoparticles (PDA NPs) have gained widespread attention owing to their biocompatibility, functional versatility, and responsiveness to environmental stimuli. This review summarizes recent advances in the synthesis, functionalization, and antimicrobial applications of PDA NPs, highlighting their potential as smart nanomaterials. PDA NPs exhibit intrinsic antimicrobial activity, large drug delivery capabilities, and excellent photothermal properties. Moreover, they can potentially eradicate biofilms; can be synergistically combined with other entities such as metal ions, antimicrobial peptides, and Fenton-like catalysts; and can provide <i>in vivo</i> models of bacterial infection. Despite these advantages, the widespread use of PDA NPs is limited by low synthesis reproducibility, insufficient accurate characterization, and lack of comprehensive biocompatibility assessment. Resolving these challenges is essential for fully comprehending and using the potential of PDA-based antimicrobial platforms. This review aims to explain the current landscape of PDA-based nanoformulations and to inspire future research toward clinically viable PDA-based nanoformulations. Antimicrobial ; Photothermal therapy ; Drug delivery ; Biocompatibility ; Antimicrobial drug ; Nanomaterials Polymer Surface Interaction Studies ; Antimicrobial agents and applications ; Quantum Dots Synthesis And Properties
Authors: Yinghao Wang | Geqian Fang | Vitaly V. Ordomsky | Andreï Y. Khodakov
Source: Chemical Communications (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

Polyoxometalate photocatalysts: solar-driven activation of small molecules for energy conversion and greenhouse gas valorization The efficient transformation of small molecules including CO<sub>2</sub>, H<sub>2</sub>O, CH<sub>4</sub>, and N<sub>2</sub>, critical to energy systems and environmental sustainability is fundamental to addressing global energy challenges and advancing a sustainable future. Key technologies driving this progress include photocatalytic CO<sub>2</sub> reduction reaction (CO<sub>2</sub>RR), overall water splitting (OWS), direct selective methane conversion (DSMC), and nitrogen fixation reaction (NFR). The development of advanced photocatalysts is essential to accelerate sluggish reaction kinetics and improve the selectivity. Polyoxometalates (POMs), as a unique class of multi-electron transfer catalysts, have attracted considerable interest due to their tunable geometric and electronic structures, excellent redox properties, reversible electron storage capacity and stability. Their capacity to extend light absorption into the visible spectrum and offer specific active sites significantly enhances their potential for photocatalytic oxidation and reduction reactions. This review summarizes recent progress in utilizing POM-based materials for CO<sub>2</sub>RR, OWS, DSMC and NFR. Significant advancements in enhancing photocatalytic selectivity and activity have been achieved by managing charge generation and recombination, engineering band structures and active sites, and optimizing reaction parameters. The advantages, challenges, strategies and outlooks of POM-based materials for improving photocatalytic performance are discussed. Polyoxometalate ; Greenhouse gas ; Solar energy conversion ; Molecule ; Chemistry ; Solar energy ; Photochemistry ; Energy transformation ; Materials science ; Chemical engineering ; Environmental chemistry ; Environmental science ; Nanotechnology ; Catalysis ; Organic chemistry ; Physics Polyoxometalates: Synthesis and Applications ; Advanced Photocatalysis Techniques ; TiO2 Photocatalysis and Solar Cells
Authors: Han Xiao | Haiqing Wang | Chunhui Sun | Hao Xue
Source: SmartMat (article, 2025-11-18)
Field: Materials Science — Biomaterials

External‐Field‐Driven Functional Nanomaterials for Interdisciplinary Engineering‐Medicine Applications ABSTRACT The interdisciplinary integration of medicine and engineering serves as a central technological driver for advancing the regulation of stem cell differentiation toward specific lineages in tissue repair. In contrast to biological and chemical signals, physical signals (light, acoustic, magnetic, mechanical, and electrical) offer superior tunability and spatiotemporal precision. However, macroscopic external physical fields alone are generally ineffective for modulating stem cell fate. Nanostructure‐mediated physical signals allow the generation of localized, quantifiable, and dynamically controllable cues that can be specifically recognized by cell surface receptors, ultimately regulating stem cell differentiation through nanoscale extracellular matrix components such as fibrin and polysaccharide fibers. The core mechanisms governing this process include field‐induced material polarization, nanostructure‐mediated signal amplification, energy conversion effects, and synergistic activation of downstream gene expression. A novel concept‐termed “regulation of stem cell fate via nanostructure‐mediated physical signals” has emerged as a critical frontier across biomaterials, cell biology, and tissue engineering. Building on recent advances in external‐field‐responsive functional nanomaterials, this perspective not only synthesizes the mechanisms and effects of diverse nanostructure‐mediated physical signals but also inspires further interdisciplinary collaboration in engineering‐medicine applications. Stem cell ; Process (computing) ; Regenerative medicine ; Tissue engineering ; Extracellular matrix ; Cell Electrospun Nanofibers in Biomedical Applications ; 3D Printing in Biomedical Research ; Nanoplatforms for cancer theranostics
Authors: L. Guelmami | Mondher Dhifet | Khadija Zaki | Norah Alwadai | Hammadi Khmissi | Mohamed Bouzidi | Bouzid Gassoumi | Mohammed Bouachrıne
Source: Frontiers in Chemistry (article, 2025-11-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis, structural characterization, spectroscopic analyses, DFT-modeling, and RDG-NCI assessment of 4-dimethylaminopyridinium dihydrogen monophosphate An organoammonium-dihydrogenphosphate compound (C<sub>7</sub>H<sub>11</sub>N<sub>2</sub>)H<sub>2</sub>PO<sub>4</sub> was synthesized and characterized. The intra-and intermolecular interactions responsible for the stability of our compound within the crystal lattice have been thoroughly discussed. FT-IR spectroscopic analyses have confirmed the well atomic organization and stability of our compound. Using the RDG and NCI approaches, we identified strong N-H···O and O-H···H hydrogen bonds, along with notable van der Waals (vdW) interactions between the cationic units and the phosphate anion, confirming the key role of non-covalent forces in stabilizing the crystal structure. Intermolecular interactions were further elucidated by Hirshfeld surface analysis. Moreover, dispersion-corrected Density Functional Theory provided insights into chemical reactivity properties. The compound was also analyzed using solid-state spectroscopies. This contribution enhances the understanding of the structural diversity of organic-dihydrogenphosphate compounds. van der Waals force ; Intermolecular force ; Density functional theory ; Crystal structure ; Hydrogen bond ; Cationic polymerization ; Reactivity (psychology) ; Chemical stability Nonlinear Optical Materials Research ; Crystal structures of chemical compounds ; Crystallography and molecular interactions
Authors: Ricardo J. C. Fernandes | Beatriz D. Cardoso | Ana Rita Silva | Leonardo Pereira | Paulo J. G. Coutinho
Source: Environmental Science Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Potential of magnetic silver-coupled zinc and copper ferrite nanoparticles as visible-light photocatalysts towards the degradation of dyes Increased environmental concerns about water pollution and scarcity have driven the development of innovative processes and technologies, such as visible-light photocatalysis employing magnetic nanoparticles to address these issues. Zinc ; Copper ; Degradation (telecommunications) ; Visible spectrum ; Ferrite (magnet) ; Nanoparticle ; Materials science ; Zinc ferrite ; Silver nanoparticle ; Chemical engineering ; Photochemistry ; Metallurgy ; Nanotechnology ; Chemistry ; Optoelectronics ; Composite material ; Computer science Copper-based nanomaterials and applications ; Advanced Photocatalysis Techniques ; Magnetic Properties and Synthesis of Ferrites
Authors: Vanja Kokol | Subramanian Lakshmanan | Vera Vivod
Source: Gels (article, 2025-04-03)
Field: Materials Science — Materials Chemistry

Electrochemical Capacitance of CNF–Ti3C2Tx MXene-Based Composite Cryogels in Different Electrolyte Solutions for an Eco-Friendly Supercapacitor Cellulose nanofibrils (CNFs) are promising materials for flexible and green supercapacitor electrodes, while Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene exhibits high specific capacitance. However, the diffusion limitation of ions and chemical instability in the generally used highly basic (KOH, MXene oxidation) or acidic (H<sub>2</sub>SO<sub>4</sub>, CNF degradation) electrolytes limits their performance and durability. Herein, freestanding CNF/MXene cryogel membranes were prepared by deep freeze-casting (at -50 and -80 °C), using different weight percentages of components (10, 50, 90), and evaluated for their structural and physico-chemical stability in other less aggressive aqueous electrolyte solutions (Na<sub>2</sub>/Mg/Mn/K<sub>2</sub>-SO<sub>4</sub>, Na<sub>2</sub>CO<sub>3</sub>), to examine the influence of the ions transport on their pseudocapacitive properties. While the membrane prepared with 50 wt% (2.5 mg/cm<sup>2</sup>) of MXene loading at -80 °C shrank in a basic Na<sub>2</sub>CO<sub>3</sub> electrolyte, the capacitance was performed via the forming of an electroactive layer on its interface, giving it high stability (90% after 3 days of cycling) but lower capacitance (8 F/g at 2 mV/s) than in H<sub>2</sub>SO<sub>4</sub> (25 F/g). On the contrary, slightly acidic electrolytes extended the cations' transport path due to excessive but still size-limited diffusion of the hydrated ions (SO<sub>4</sub><sup>2-</sup> > Na<sup>+</sup> > Mn<sup>2+</sup> > Mg<sup>2+</sup>) during membrane swelling, which blocked it, reducing the electroactive surface area and lowering conductivities (<3 F/g). Electrolyte ; Supercapacitor ; Materials science ; Capacitance ; Chemical engineering ; Electrochemistry ; Composite number ; Electrode ; Composite material ; Chemistry MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials
Authors: Margarita Milanova | Xinhao Yang | Pamela Vargas | Nataly Carolina Rosero‐Navarro | Ruzha Harizanova | Bojidar Jivov | L Aleksandrov | Reni Iordanova | Maya Shopska | Savina Koleva
Source: Inorganics (article, 2025-08-26)
Field: Materials Science — Ceramics and Composites

Structure and Electrochemical Performance of Glasses in the Li2O-B2O3-V2O5-MoO3 System Applying the melt quenching method (cooling rate 101–102 K/s), new multicomponent vanadate glasses were synthesized, containing different amounts of MoO3 at the expense of B2O3 with the composition 20Li2O:(30 − x)B2O3:50V2O5:xMoO3, x = 10, 20 mol%. The obtained samples were characterized by X-ray diffraction, infrared spectroscopy, differential scanning calorimetry and impedance spectroscopy. The density of the glasses was measured by the Archimedes method, on the basis of which the physicochemical parameters molar volume, oxygen molar volume and oxygen packing density were calculated. It was found that the replacement of B2O3 with MoO3 leads to changes in electrical conductivity, which are a consequence of the increase in non-bridging oxygen atoms in the amorphous structure. The electrochemical characterization of the 20Li2O:(30 − x)B2O3:50V2O5:20MoO3 glass obtained was performed by assembling an all-solid-state cell, employing 20Li2O:(30 − x)B2O3:50V2O5:20MoO3 glass as a cathode active material. The obtained results show that the studied glass compositions are interesting in view of their potential application as cathode materials in all-solid-state lithium-ion batteries. Electrochemistry ; Materials science ; Chemical engineering ; Engineering physics ; Chemistry ; Physics ; Physical chemistry ; Electrode ; Engineering Glass properties and applications ; Transition Metal Oxide Nanomaterials ; Material Science and Thermodynamics
Authors: Ntsoaki Mphuthi | Lucky Mashudu Sikwhivhilu | Suprakas Sinha Ray | Bulelwa Ntsendwana
Source: Frontiers in Sensors (article, 2025-10-21)
Field: Materials Science — Polymers and Plastics

Electrooxidation of dopamine using MoS2-Ag conductive ink on screen-printed electrodes for electrochemical sensing Abnormal dopamine (DA) levels in the human body are associated with severe health conditions, making their accurate detection crucial for early diagnosis and monitoring. Therefore, the development of a highly sensitive electrochemical sensor for DA detection is of significant importance in physiological, biochemical, pharmaceutical, and medical applications. In this study, screen-printed electrodes (SPEs) were fabricated using MoS 2 -based conductive inks containing varying concentrations of silver nanoparticles (Ag NPs) to enhance electrocatalytic activity. The ink composition included ethyl cellulose and polyvinylpyrrolidone (PVP) as binders, providing structural integrity and adhesion, while terpineol was used as the solvent to achieve the desired viscosity for smooth and consistent printing. The printed electrodes underwent comprehensive electrochemical characterization to assess their performance, including stability, reproducibility, and sensitivity. Electrochemical analysis revealed that the SPCE/MoS 2 -Ag,4 electrode exhibited the best sensing characteristics due to the optimized interaction between MoS 2 and Ag NPs, which facilitated improved electron transfer and enhanced detection capability. The electroanalytical performance of the sensors was assessed using cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and chronoamperometry. The SPCE/MoS 2 -Ag,4 sensor demonstrated a wide linear detection range from 0.01 to 0.08 mM and an exceptionally low limit of detection (LOD) of 0.016 μM for DA. Additionally, the sensor exhibited excellent reproducibility, high sensitivity, and strong selectivity, making it a promising candidate for reliable dopamine detection in biomedical and clinical applications. Electrode ; Dielectric spectroscopy ; Amperometry ; Electrochemistry ; Detection limit ; Cyclic voltammetry ; Conductive ink ; Biosensor ; Polyvinylpyrrolidone Conducting polymers and applications ; 2D Materials and Applications ; Gas Sensing Nanomaterials and Sensors
Authors: Min Wang | Xiongfei Luo | Qunying Wang | Veronika Strehmel | Zhijun Chen | Shujun Li | Bernd Strehmel
Source: Communications Chemistry (article, 2025-07-05)
Field: Chemistry — Organic Chemistry

Soda lignin as a sustainable photosensitive component for conventional and controlled radical photopolymerization Valorization of waste for chemical processes addresses a challenging task for the society. Soda lignin (AL) available in the pulp industry operated in a photocatalytic cycle CuX<sub>2</sub>/L (X: Br, Cl; L: Me<sub>6</sub>TREN: Tris[2-(dimethylamino)ethyl]amine) and to initiate radical photopolymerization of methyl methacrylate (MMA) with α-bromophenylacetate (EBPA) by exposure at 420 nm. This resulted in poly(methyl methacrylate) (PMMA) exhibiting a dispersity <1.3 with CuX<sub>2</sub>/L loading of ≲52 ppm. Deactivator reduction increased dispersity. MMA, styrene, and benzyl methacrylate successfully served as monomers for chain extension and block copolymerization experiments. This worked with CuX<sub>2</sub>/L ≥ 6.5 ppm, although conventional radical polymerization additionally competed. Adding of sodium pyruvate enabled radical photopolymerization under air. Modification of lignin with an aryl sulfonate group resulted in a one-component photoinitiator. It successfully initiated radical photopolymerization of a monomer mixture of (hydroxyethyl)methacrylate (HEMA) and urethane dimethacrylate (UDMA). Scale-up experiments approved practicability of photo-ATRP. Photopolymer ; Methacrylate ; Methyl methacrylate ; Monomer ; Polymerization ; Photoinitiator ; Polymer chemistry ; Dispersity ; Radical polymerization ; Copolymer ; Chemistry ; Radical initiator ; Styrene ; Materials science ; Organic chemistry ; Polymer Photopolymerization techniques and applications ; Lignin and Wood Chemistry ; Polymer composites and self-healing