jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Priyanka Mahesha | Nitinkumar S. Shetty | Suresh D. Kulkarni
Source: Discover Applied Sciences (article, 2025-12-29)
Field: Materials Science — Materials Chemistry

Synergistic experimental and computational insights into the photophysical tuning of cyanopyridines via conjugation extension Abstract There is an immense demand for novel fluorescent cyanopyridines with superior photophysical characteristics appropriate for optoelectronic applications. Herein, we synthesized the Toluene substituted Cyanopyridine derivative TC (1–4) by hetero cyclization of chalcone using malononitrile and sodium methoxide. These compound structures were analyzed using Infrared spectroscopy (IR) analysis, 1 H NMR, 13 C NMR, and mass spectral methods. Their optical properties were experimentally explored with the help of UV–visible spectroscopy and Fluorescence spectroscopy. Cyanopyridines' structures, electronic absorption, and emission spectra have all been investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT). Effects of elongation of conjugation chain, solvents, and substituents have all been studied in relation to photophysical properties. Due to a dimethyl amino group, the high conjugated chalcone TC4's absorption maxima exhibited a notable redshift. In acetonitrile, all showed good emission; however, TC2 exhibited prominent dual emission bands due to its extended conjugation and structural flexibility. The minimal difference in absorption maxima of fluorophores in various solvents indicates that their local environments are the same in the ground state. On the other hand, emission maxima showed a notable solvent polarity dependence. A positive solvatochromic effect is observed as the solvent's polarity changes from non-polar to polar. Solvatochromism ; Fluorescence ; Absorption (acoustics) ; Conjugated system ; Density functional theory ; Toluene ; Absorption spectroscopy ; Malononitrile ; Spectroscopy Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Synthesis and biological activity
Authors: Sankarasekaran Shanmugaraju | Deivasigamani Umadevi | Aramballi J. Savyasachi | Chris S. Hawes | Jonathan A. Kitchen | Gavin McManus | Thorfinnur Gunnlaugsson
Source: Small Science (article, 2025-10-21)
Field: Chemistry — Spectroscopy

Real‐Time In Situ Imaging of Aggregation‐Induced Emission and Solvent‐Guided Morphogenesis of a “V‐Shaped” 4‐Amino‐1,8‐Naphthalimide Tröger's Base Supramolecular Scaffold The influence of solvent polarity on the self-assembly processes and its effect on the morphological outcome of self-assembled aggregates is another domain that requires a comprehensive study. The present investigation aims to address these issues by employing a unique "V-shaped" luminogen (<b>TBNap</b>, N-(3-pyridyl)-4-amino-1,8-naphthalimide Tröger's base), where the two 1,8-naphthalimide units are nearly orthogonal to each other. The <b>TBNap</b> is synthesized in high yield and fully characterized using standard characterization methods, including X-ray diffraction analysis, which reveals distinctly different structural arrangements of <b>TBNap</b> crystallized as different solvates in various solvent media. Furthermore, due to its internal charge transfer nature, the <b>TBNap</b> exhibits positive solvatochromism and solvent-guided morphogenesis. Given the unique structure, <b>TBNap</b> displays aggregation-induced emission enhancement in THF-H<sub>2</sub>O medium and forms self-assembled fluorescent nanoaggregates as imaged using different microscopic imaging techniques such as scanning electron microscopy (SEM) and confocal fluorescence microscopy. Furthermore, the latter is employed to demonstrate the in situ real-time visualization of these fluorescent nanoaggregates formations in native conditions and correlate the morphological outcome with SEM imaging. Fluorescence ; Solvatochromism ; Supramolecular chemistry ; In situ ; Characterization (materials science) ; Polarity (international relations) ; Diffraction ; Confocal ; Solvent Molecular spectroscopy and chirality ; Molecular Sensors and Ion Detection ; Supramolecular Self-Assembly in Materials
Authors: V Manju | R. Rohith | Anandhu Thejas Prasannakumar | Ranjini R. Mohan | Sreekanth J. Varma
Source: Chemistry - A European Journal (article, 2025-08-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Hierarchical MnO<sub>2</sub> Nanoflowers and SnO<sub>2</sub> Nanoparticles on Rhombohedral LaMnO<sub>3</sub> for 2 V Supercapacitor Electrodes The strategy of forming hierarchical nanostructures of electroactive materials has shown enhancements in supercapacitor performances. In this study, two hierarchical electrodes are prepared by directly growing MnO<sub>2</sub> nanoflowers and SnO<sub>2</sub> nanoparticles on rhombohedral LaMnO<sub>3</sub> nanostructures using a facile method. An extended potential window of 2 V in a neutral aqueous electrolyte with superior electrochemical characteristics compared to pristine LaMnO<sub>3</sub> electrodes is exhibited by these electrodes. Moreover, LaMnO<sub>3</sub>/MnO<sub>2</sub> shows the best performance among the two hierarchical nanostructures. The optimized LaMnO<sub>3</sub>/MnO<sub>2</sub> electrode delivers a high capacity of 426 C g<sup>-1</sup> at a current density of 1 A g<sup>-1</sup>, nearly 4.6 times compared to pristine LaMnO<sub>3</sub>. This hierarchical electrode, due to the synergistic effect, exhibits appreciable cycling stability, outperforming the electrodes based on pristine MnO<sub>2</sub> and LaMnO<sub>3</sub>. The aqueous symmetric supercapacitor fabricated using this electrode shows a capacity of 64 C g<sup>-1</sup> (32 F g<sup>-1</sup>) at 1 A g<sup>-1</sup>, with a high energy density of 17.8 Whkg<sup>-1</sup> at a constant power density of 2000 W kg<sup>-1</sup>. Further, the device delivers 89% of its initial capacitance even after 10 000 charge/discharge operations at 10 A g<sup>-1</sup>. This study presents the possibility of using these hierarchical nanostructures in high-performance aqueous electrolyte supercapacitors (SCs). Supercapacitor ; Materials science ; Nanoparticle ; Trigonal crystal system ; Electrode ; Nanotechnology ; Chemical engineering ; Electrochemistry ; Crystallography ; Crystal structure ; Chemistry ; Physical chemistry Supercapacitor Materials and Fabrication ; Transition Metal Oxide Nanomaterials ; Advanced battery technologies research
Authors: Abhay Santosh Ingale
Source: International Journal of Advanced Research in Science Communication and Technology (article, 2025-01-07)
Field: Materials Science — Biomaterials

Integrating A Role of Injectable Hydrogel for Localized Cancer Therapy Traditional intravenous chemotherapy is often associated with adverse effects in normal cells and tissues including liver or kidney dysfunction and neurotoxicity, myelosupression. As an alternative approach Localized chemotherapy can minimise the toxicity and side effects. As an alternative method, the injectable hydrogel can effectively reduce this type of adverse effects by releasing drugs topically at the tumor site . Based on the different types of stages of Cancer a number of Hydrogel based drug delivery have been developed that is thermo sensitive ,pH sensitive, photo sensitive and dual sensitive hydrogel. The recent advancement in this hydrogels and related drug discovery mostly injectable hydrogel for localised cancer therapy is used more effectively than traditional chemotherapy. This therapy is briefly discussed in this article. Self-healing hydrogels ; Adverse effect ; Chemotherapy ; Drug delivery ; Cancer therapy ; Neurotoxicity ; Drug ; Medicine ; Toxicity ; Cancer ; Pharmacology ; Cancer chemotherapy ; Side effect (computer science) ; Anticancer drug ; Nanotechnology ; Surgery ; Chemistry ; Internal medicine ; Materials science ; Computer science Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Hydrogels: synthesis, properties, applications
Authors: Ke Gai | Qian Wang | Ketian Guan | Xiaohu Li | Weisen Liu | Yuan Li | Hongwei Zhao | Tong Zhao
Source: Materials (article, 2025-11-21)
Field: Materials Science — Ceramics and Composites

The Inhibitory Effect of Hafnium Oxide on Grain Growth in Yttrium Aluminum Garnet Composite Fiber Yttrium aluminum garnet (YAG, Y<sub>3</sub>Al<sub>5</sub>O<sub>12</sub>) fibers are promising materials for high-power lasers and high-temperature structural materials, and it is anticipated that the improvement in the stability of grain size would extend their service life at high temperatures. In this work, YAG-HfO<sub>2</sub> composite ceramic fibers were obtained by the solution blow spinning of YAG-HfO<sub>2</sub> composite precursor and sintering in steam. The effect of HfO<sub>2</sub> on the crystal phase transition and grain growth of YAG-HfO<sub>2</sub> fibers was further studied by in situ X-ray Diffraction (XRD), Scanning Electron Microscope (SEM), and Transmission Electron Microscope (TEM). The results show that the HfO<sub>2</sub> addition increased the crystallization temperature of the YAG phase from 900 °C to 950 °C and reduced the crystal size at 1400 °C from 41.9 nm to 31.8 nm. The HfO<sub>2</sub> grains were distributed at the boundary of YAG grains, which enabled the fiber to maintain its dense structure and uniform grain size even at 1500 °C, exhibiting excellent high-temperature grain size stability of composite fibers. Yttrium ; Composite number ; Scanning electron microscope ; Grain growth ; Grain size ; Transmission electron microscopy ; Fiber ; Ceramic Advanced ceramic materials synthesis ; Solid State Laser Technologies ; Luminescence Properties of Advanced Materials
Authors: Antonia Albers | Sebastian Baumert | Constantin G. Daniliuc | Gustavo Fernández
Source: ChemistryEurope (article, 2025-10-21)
Field: Materials Science — Biomaterials

Modular Amphiphilic Design Enables Control of Oblique vs J‐Type Exciton Coupling in Aqueous Self‐Assembly Molecular design strategies are essential for rationalizing the aqueous self‐assembly behavior of π ‐conjugated amphiphilic molecules and for clarifying the relationship between their photophysical properties and nanostructure morphology. Despite notable advances in understanding structure–property relationships that enable the selective formation of face‐to‐face (H‐type) and slipped (J‐type) aggregates in water, accurately predicting self‐assembly outcomes and resulting functions remains challenging. This is partly because the molecular requirements governing other exciton coupling modes, such as oblique‐type interactions, and their effects on aggregate morphology are still poorly understood. Herein, a molecular design strategy employing amphiphilic aza‐BODIPY dyes that enables precise tuning of exciton coupling (J‐type vs oblique) and nanoscale morphology in aqueous environments is presented. By systematically varying both the number and positioning of hydrophilic triethylene glycol chains and the length of hydrophobic alkyl substituents, the structure–property relationships that govern self‐assembly behavior, employing a combination of theoretical, spectroscopic, and microscopic methods are elucidated. This work advances the understanding of exciton coupling beyond the well‐studied H‐ and J‐type aggregates and provides new design principles for engineering functional materials through supramolecular self‐assembly. Amphiphile ; Supramolecular chemistry ; Exciton ; Aqueous solution ; Triethylene glycol ; Coupling (piping) ; Nanostructure ; Alkyl ; Molecule Supramolecular Self-Assembly in Materials ; Luminescence and Fluorescent Materials ; Perovskite Materials and Applications
Authors: Yu Li | Shaoqi Zhang | Yang Wang | Liu Yina | Lin Liu | Yiming Bai | Xingming Bian | Yue Shuaifei | Wang Fuzhi | Tan Zhanao
Source: Advanced Materials Interfaces (article, 2025-10-22)
Field: Materials Science — Materials Chemistry

PTAA/TPBi Host–Guest Engineering Enables High‐Brightness Yellow Carbon Dot Based Light‐Emitting Diodes through Electron Confinement Abstract Carbon dots have been extensively studied as a ‐stable, tunable, and environmentally friendly light‐emitting material in light‐emitting diodes. However, it has been found that no matter how the properties of carbon dots (CDs) are optimized, the device performance is still unsatisfactory, and even solid‐state CDs with high quantum yields do not necessarily imply better device performance. In this study, CDs are doped into host materials— to form an emissive layer. When excited by an applied electric field, the CDs act as luminescent guest molecules, while the host material provides the desired charge transport properties and stability. This method‐ improves the morphology of the emissive layer and balances the charge transport and distribution, thus increasing the charge compounding efficiency and improving the device performance, with poly[bis(4‐phenyl)(2,4,6‐trimethylphenyl)amine] as the hole transport layer and 1,3,5‐tris(1‐phenyl‐1H‐benzimidazol‐2‐yl)benzene as the host material doped with CDs, the luminance is as high as 9754 cd m −2 and the efficiency is 8.53 cd A −1 . The results of the study show that in addition to the synthesis of highly efficient solid‐state fluorescent CDs, the design of the device structure and the development of more efficient hole‐transporting materials are also key factors to improve the performance of CDs‐based light‐emitting diodes. Quantum dot ; Carbon fibers ; Doping ; Diode ; Layer (electronics) ; Luminescence ; Charge carrier ; Electron Carbon and Quantum Dots Applications ; Quantum Dots Synthesis And Properties ; Perovskite Materials and Applications
Authors: Shengxiang Ge | Lei Yang | Zongtao Wang | Tao Du | Qing Guo | Manying Liu | Mengzhen Du | Erjun Zhou
Source:  (preprint, 2025-05-28)
Field: Chemistry — Organic Chemistry

Tailoring Photoelectronic Properties and Aggregation Behavior in Shamrock-shaped Non-fullerene Acceptors via Isomeric End-Group Engineering End-group halogenation strategy in banana-shaped Y-series non-fullerene acceptors (NFAs) play a crucial role in the development of organic solar cells (OSCs). Compared to fluorinated end-groups, chlorinated end-groups offer advantages such as simpler Group (periodic table) ; Fullerene ; Materials science ; Chemistry ; Nanotechnology ; Organic chemistry Fullerene Chemistry and Applications ; Molecular Junctions and Nanostructures ; Machine Learning in Materials Science
Authors: Cordula Braun | Senthil Kumar Kuppusamy | Pascal Uhlemann | Peter Höhn
Source: Chemistry - A European Journal (article, 2025-04-07)
Field: Chemistry — Inorganic Chemistry

Structure and Photoluminescence Properties of EuSiN <sub>2</sub> With the europium nitridosilicate, EuSiN<sub>2</sub> a novel member of the multifaceted MSiN<sub>2</sub> family is presented and compared with the structural similar compounds MSiN<sub>2</sub> (M = Ca, Sr, Ba). A different way of presenting the structure as M-N polyhedra layers is introduced. The crystal structure of EuSiN<sub>2</sub>, being isotypical to SrSiN<sub>2</sub>, was determined and refined based on powder X-ray diffraction data in space group P2<sub>1</sub>/c (no. 14) with a = 5.96381(2) Å, b = 7.25982(3) Å, c = 5.488338(19) Å, β = 113.33°, V = 218.18(5) Å<sup>3</sup>, and Z = 4. As the Eu<sup>2+</sup>-doped MSiN<sub>2</sub> compounds show excellent luminescence properties as LED phosphors, the luminescence behaviour of dark red emitting EuSiN<sub>2</sub> has been investigated as well. Two emission peaks are visible at 708 nm and 764 nm. Many europium-doped nitridosilicates show more or less developed shoulders for their luminescence peaks, but two clearly shaped emission peaks are a novel feature for nitridosilicates. Comprehensive and detailed comparisons are given and discussed based on works in literature. The chromaticity coordinate positions of EuSiN<sub>2</sub> in the CIE 1931 diagram are x = 0.678 and y = 0.284. Chromaticity ; Europium ; Luminescence ; Phosphor ; Photoluminescence ; Materials science ; Crystal structure ; Crystallography ; Doping ; Diffraction ; Analytical Chemistry (journal) ; Chemistry ; Optics ; Optoelectronics ; Physics Inorganic Chemistry and Materials ; Luminescence Properties of Advanced Materials ; Inorganic Fluorides and Related Compounds
Authors: Tim Dirks | Sabrina Klopsch | Davina Stoesser | Sophie Desdemona Trenkle | Abdulkadir Yayci | Steffen Schüttler | Judith Golda | Julia E. Bandow
Source: Applied Microbiology and Biotechnology (article, 2025-09-02)
Field: Chemistry — Spectroscopy

The CYP152-family P450 enzyme CypC of Bacillus subtilis converts non-natural substrates in plasma-driven biocatalysis Plasma-driven biocatalysis utilizes in situ H<sub>2</sub>O<sub>2</sub> production by atmospheric pressure plasmas to drive H<sub>2</sub>O<sub>2</sub>-dependent enzymatic reactions. Having previously established plasma-driven biocatalysis using recombinant unspecific peroxygenase from Agrocybe aegerita (rAaeUPO) to produce (R)-1-phenylethanol from ethylbenzene, we here employed CypC from Bacillus subtilis 168 (synonyms: YbdT, P450BSβ), an integral enzyme of surfactin and fengycin biosynthesis. CypC naturally hydroxylates medium and long-chain carboxylic acids. With short-chain carboxylic acids as decoy molecules, it also converts non-natural substrates such as ethylbenzene. We optimized production and heme loading of CypC and established guaiacol and ABTS-based reactions to assess compatibility of CypC with plasma-driven biocatalysis regarding temperature and H<sub>2</sub>O<sub>2</sub> operating windows. With heptanoic acid as the decoy molecule and H<sub>2</sub>O<sub>2</sub> from stock solution, guaiacol and ABTS conversion yielded 18.28 and 21.13 nmol product min<sup>-1</sup> nmol<sup>-1</sup><sub>CypC</sub>, respectively. We then supplied H<sub>2</sub>O<sub>2</sub> using a capillary plasma jet operated with 1280 ppm H<sub>2</sub>O in helium to convert ethylbenzene with immobilized CypC in a rotating bed reactor (5 ml reaction volume). After 120 min run time, a turnover number (TON) of 18.82 mol<sub>(R)-1-PhOl</sub> mol<sup>-1</sup><sub>CypC</sub> was reached, demonstrating that plasma-driven biocatalysis can be extended to H<sub>2</sub>O<sub>2</sub>-dependent enzymes beyond rAaeUPO to expand the product range. Biocatalysis ; Guaiacol ; Chemistry ; Ethylbenzene ; Bacillus subtilis ; Stereochemistry ; Organic chemistry ; Enzyme ; Catalysis ; Biology ; Reaction mechanism ; Bacteria Mass Spectrometry Techniques and Applications ; Enzyme function and inhibition ; Polyamine Metabolism and Applications
Authors: paragon-plus: 6499819 | paragon-plus: 6649911 | Iain D.; paragon-plus: 899519 Baikie | paragon-plus: 517988 | paragon-plus: 269045 | paragon-plus: 864689
Source: Apollo (University of Cambridge) (article, 2025-09-03)
Field: Chemistry — Electrochemistry

Absolute Calibration for Cyclic Voltammetry from the Solution-Phase Ionisation of Ferrocene Publication status: Published Calibration ; Analytical Chemistry (journal) ; Ionization ; Ferrocene ; Cyclic voltammetry Electrochemical Analysis and Applications ; Mass Spectrometry Techniques and Applications ; Molecular Sensors and Ion Detection
Authors: R. A. Thite | K. R. Desai | P. K. Gaikwad | S. R. Kadam | V. S. Shinde | R. H. Kadam
Source: International Journal of Research Publication and Reviews (article, 2025-12-01)
Field: Materials Science — Materials Chemistry

Correlation Between Microstructure and Magnetic Properties in Sr Hexaferrites Co Doped with Co–Al and Cr–Al Strontium hexaferrites doped with transition metals exhibit excellent magnetic properties suitable for permanent magnet and microwave absorption applications.In this study, we report the synthesis and comprehensive characterization of two co-doped Sr hexaferrite samples with compositions Sr0.6Co0.4Fe11.2Al0.4O19(Sample A) and SrFe11.2Cr0.4Al0.4O19(Sample B) prepared via solid-state ceramic route.The structural properties were analyzed using X-ray diffraction (XRD), while microstructural evolution was examined through scanning electron microscopy (SEM).Magnetic characterization was performed using vibrating sample magnetometry (VSM).XRD analysis confirms the formation of single-phase hexagonal structures in both samples with distinct crystallographic parameters.SEM micrographs reveal significant morphological differences, with Sample A displaying finer grain structure (~100-200 nm) compared to larger aggregates in Sample B (~300-500 nm).VSM measurements demonstrate enhanced saturation magnetization in Sample B (43.2 emu/gm) relative to Sample A (61.8 emu/gm), with notable reduction in coercivity upon Cr-Al substitution.The correlation between structural modifications and magnetic behavior highlights the influence of dopant substitution on ferrimagnetic interactions.These results suggest potential applications in high-frequency magnetic devices and permanent magnet systems. Microstructure ; Doping ; Magnetization ; Ferromagnetism ; Magnetometer ; Cobalt Magnetic Properties and Synthesis of Ferrites ; Metallic Glasses and Amorphous Alloys ; Electromagnetic wave absorption materials
Authors: Paolo Accardo | Francesco Cancilla | Annalisa Martorana | Filippo Calascibetta | Giandomenico Amico | Giovanna Pitarresi | Calogero Fiorica | Cinzia Maria Chinnici | Fabio Salvatore Palumbo
Source: International Journal of Molecular Sciences (article, 2025-11-28)
Field: Materials Science — Biomaterials

Eco-Friendly Fabrication of Secretome-Loaded, Glutathione-Extended Waterborne Polyurethane Nanofibers The development of advanced delivery systems for bioactive factors is a critical focus in regenerative medicine and tissue engineering. In this study, we present a waterborne polyurethane (WPU)-based scaffold fabricated through a fully aqueous electrospinning process, providing a solvent-free and green method for delivering secretome derived from human mesenchymal stromal cells (MSCs). We optimized the electrospinning parameters to enable efficient secretome incorporation while preserving fiber morphology, sterility, and biocompatibility. The resulting membranes exhibited a uniform nanofibrous architecture, supported high cell viability, and demonstrated effective secretome loading and release, detected following release of vascular endothelial growth factor (VEGF)-A over 24 h. Overall, our findings highlight the potential of WPU nanofibrous scaffolds as sustainable and functional platforms for the delivery of MSC-derived bioactive factors in biomedical applications. Electrospinning ; Nanofiber ; Scaffold ; Polyurethane ; Mesenchymal stem cell ; Tissue engineering ; Stromal cell ; Fiber Electrospun Nanofibers in Biomedical Applications ; Polymer composites and self-healing ; Hydrogels: synthesis, properties, applications