jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ritu Gopal | SUDHAKAR V. S. ANAGHA | Arya PB | Deepthi John | Vijisha K. Rajan | N.K. Renuka
Source: Chemistry - An Asian Journal (article, 2025-05-09)
Field: Materials Science — Materials Chemistry

Influence of Solvent in Modulating Optoelectronic and Sensing Properties of Carbon Nanodots Carbon nanodots (CNDs), boasting biocompatibility, structural versatility, and tuneable photoluminescence, are promising candidates in luminescent materials. This study demonstrates how the optical properties of N, S co-doped carbon nanodots can be effectively tuned through variation in solvents. Drastic change is noted in the physico-chemical features of CNDs achieved using sulphuric acid and water through solvothermal route. A red shift in emission is noted in system achieved using sulfuric acid medium. The synthesized CNDs are explored for light emitting diode (LED) application. CNDs achieved using hydrothermal method (MCDs) lead to pure white light (CIE coordinates: 0.33, 0.38) emitting LEDs, and sulfuric acid modification (SMCD) produces LEDs emitting in yellowish-orange light (CIE coordinates: 0.57, 0.42), due to enhanced oxidation of carbon core. Further, the difference in solvents is also reflected in the response of these CNDS toward external analytes. Picric acid induced luminescence quenching of SMCDs enabled selective detection of the analyte among 11 nitroaromatic compounds, highlighting the impact of surface functionalization in tuning the response toward external environments. The sensing mechanism, involving the inner filter effect and static quenching, as well as the selective response to picric acid, was confirmed through optical characterization and frontier molecular orbital (FMO) analysis. Materials science ; Luminescence ; Photoluminescence ; Picric acid ; Light-emitting diode ; Nanodot ; Sulfuric acid ; Surface modification ; Photochemistry ; Carbon fibers ; Analyte ; Quenching (fluorescence) ; Optoelectronics ; Chemical engineering ; Chemistry ; Fluorescence ; Organic chemistry ; Optics ; Physical chemistry ; Composite material Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Graphene and Nanomaterials Applications
Authors: Ahmed Falah Imran | Hayder Hameed Saeed | Khaldoon Jasim Mohammed
Source: AUIQ complementary biological system. (article, 2025-10-31)
Field: Materials Science — Materials Chemistry

Comparison of Metal Nanoparticles as Antifungal Agents: Efficacy, Mechanisms, and Toxicity against &lt;i&gt;Candida, Aspergillus, and Cryptococcus&lt;/i&gt; Candida albicans, Aspergillus fumigatus, and Cryptococcus neoformans are the invasive fungi whose diseases are becoming a growing health issue in the global community, particularly in immunocompromised people. The increasing resistance of the conventional antifungals and the shortage of the existing treatment methods require alternative methods. The present review is an evaluation of the antifungal activity of metal-based nanoparticles, including silver (Ag), copper (Cu), zinc oxide (ZnO), titanium dioxide (TiO2), and selenium (Se) in relation to the three predominant pathogenic fungi. It also talks about their mode of action, relative efficacy, toxicity and their possible future clinical use. Multimodal effects of metal nanoparticles are reactive oxygen species (ROS) formation, membrane destabilization, and enzyme inhibition, and biofilm disruption. Silver and zinc oxide nanoparticles are very effective against C. albicans particularly in biofilm-associated infections. Copper and titanium dioxide nanoparticles also work against A. fumigatus and selenium nanoparticles have been encouraging against C. neoformans including blood-brain barrier penetration. Toxicity comparison reveals variations, with ZnO and TiO2 demonstrating favorable biocompatibility. Metal nanoparticles can serve as effective alternatives to traditional antifungal agents, particularly for drug-resistant and biofilm-associated infections. Their physicochemical versatility and ability to target various fungal structures favor their potential integration into next-generation antifungal strategies, pending further optimization to ensure safety and regulatory approval. Aspergillus fumigatus ; Toxicity ; Cryptococcus neoformans ; Candida albicans ; Zinc ; Antifungal ; Nanoparticle ; Metal toxicity Nanoparticles: synthesis and applications ; Selenium in Biological Systems ; Carbon and Quantum Dots Applications
Authors: Marianna Barbalinardo | Giuseppe Falini | Devis Montroni
Source: Polymers (article, 2025-01-08)
Field: Materials Science — Biomaterials

Sustainable 3D Scaffolds Based on β-Chitin and Collagen I for Wound Dressing Applications The development of greener substitutes for plastics is gaining massive importance in today's society. This also involves the medical field, where disposable materials are used to grant sterility. Here, a novel protocol using only a water-based solvent for the preparation of bio-based composite foams of actual β-chitin and collagen type I is presented. The influence of the ratio of this chitin polymorph to the collagen on the final material is then studied. The samples with 50:50 and 75:25 ratios produce promising results, such as remarkable water absorption (up to 7000 wt.%), exposed surface (up to 7 m<sup>2</sup>·g<sup>-1</sup>), and total pore volume (over 80 vol.%). The materials are also tested using wet mechanical compression, exhibiting a Young's modulus and tenacity (both calculated between 2% and 25% of deformation) of up to 20 Pa and 9 kPa, respectively. Fibroblasts, keratinocytes, and osteoblasts are grown on these scaffolds. The viability of fibroblasts and keratinocytes is observed for 72 h, whereas the viability of osteoblasts is observed for up to 21 days. Under the two conditions mentioned, cell activity and adhesion work even better than under its counterpart condition of pure collagen. In conclusion, these materials are promising candidates for sustainable regenerative medicine scaffolds or, specifically, as biodegradable wound dressings. Chitin ; Wound dressing ; Wound healing ; Chitosan ; Materials science ; Polymer science ; Biomedical engineering ; Chemistry ; Composite material ; Medicine ; Surgery ; Biochemistry Silk-based biomaterials and applications ; Electrospun Nanofibers in Biomedical Applications ; Collagen: Extraction and Characterization
Authors: Valay Agarawal | Rishu Khurana | Cong Liu | Matthew R. Hermes | Christopher Knight | Laura Gagliardi
Source: ChemRxiv (preprint, 2025-05-01)
Field: Materials Science — General Materials Science

Enabling Multireference Calculations on Multi-Metallic Systems with Graphic Processing Units Modeling multimetallic systems efficiently enables faster prediction of desirable chemical properties and design of new materials. This work describes an initial implementation for performing multireference wave function method localized active space self-consistent field (LASSCF) calculations through the use of multiple graphics processing units (GPUs) to accelerate time-to-solution. Density fitting is leveraged to reduce memory requirements, and we demonstrate the ability to fully utilize multi-GPU compute nodes. Performance improvements of 5-10x in total application runtime were observed in LASSCF calculations for multimetallic catalyst systems up to 1200 AOs and an active space of (22e,40o) using up to four NVIDIA A100 GPUs. Written with performance portability in mind, comparable performance is also observed in early runs on the Aurora exascale system using Intel Max Series GPUs. Computer science Material Properties and Applications ; Manufacturing Process and Optimization
Authors: Marie Auvray | Tanja Koenen | Olexandr Dybkov | Henning Urlaub | Gražvydas Lukinavičius
Source: Nature Communications (article, 2025-12-11)
Field: Chemistry — Organic Chemistry

Biocompatible sulfonium-based covalent probes for endogenous tubulin fluorescence nanoscopy in live and fixed cells Fluorescent probes enable precise visualization of dynamic cellular processes, especially when combined with super-resolution imaging techniques that overcome the diffraction limit. However, traditional labeling strategies, including fluorescent protein fusions (e.g., GFP) or ligand-linked fluorophores, often perturb protein function or induce biological side effects. Here, we report a covalent fluorescent probe for endogenous tubulin, a key cytoskeletal protein governing cell division, motility, and intracellular transport. Using cabazitaxel as a tubulin targeting moiety and silicon-rhodamine as a cell permeable fluorophore, we designed and optimized probe, 6-SiR-o-C<sub>9</sub>-CTX, containing a biocompatible cleavable linker with a sulfonium center. It exhibits cell permeability, fluorogenic behavior, and efficient covalent labeling of tubulin across multiple human cell lines. Importantly, taxane targeting moiety can be removed post-labeling, preserving tubulin's functions. This labeling strategy is compatible with STED nanoscopy in both live and fixed cells, enabling high-resolution, minimally invasive cytoskeletal imaging, and advancing the toolkit for studying dynamic cellular processes. Tubulin ; Cytoskeleton ; Linker ; Moiety ; Fluorescence ; Biocompatible material ; Covalent bond ; Microtubule ; STED microscopy Click Chemistry and Applications ; Supramolecular Chemistry and Complexes ; Molecular Sensors and Ion Detection
Authors: Aslıhan Aycan Tanrıverdi | Ümit Yıldıko
Source: International Journal of Chemistry and Technology (article, 2025-06-02)
Field: Materials Science — Materials Chemistry

Investigation of Theoretical Properties of Axially Disubstituted Silicon (iv) Phthalocyanine Compound by Computational Chemistry The electronic properties of phthalocyanine compound were investigated by computational chemistry. These quantum chemical studies are expected to contribute to the development of new solar cells. The energy and photophysical characteristics of the Si-Pc derivative were investigated through quantum chemical studies using density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches. In addition, the following global descriptor types were estimated: hardness (η), electron affinity (EA), bandgap energies (Egap), ionisation potential (IP), highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and electrophilicity index (Ω). The theoretical results in this regard agree well with DFT approaches. Phthalocyanine ; Axial symmetry ; Silicon ; Computational chemistry ; Chemistry ; Materials science ; Nanotechnology ; Organic chemistry ; Mathematics ; Geometry Porphyrin and Phthalocyanine Chemistry ; Magnetism in coordination complexes ; Photosynthetic Processes and Mechanisms
Authors: Nurliyana Mohamad Arifin | Rosniza Hussin | Nik Hisyamudin Muhd Nor | mohd zamzuri mohammad zain | Masanobu IZAKI
Source: International Journal of Nanoelectronics and Materials (IJNeaM) (article, 2025-12-31)
Field: Materials Science — Materials Chemistry

Development of Homogenous n-ZnO/TiO₂ Thin Film Dual-Layer Structure Utilizing the Spin-Coating Technique Titanium dioxide (TiO₂) and zinc oxide (ZnO) thin films have recently garnered attention as promising inorganic semiconductor materials in thin-film photovoltaic applications. Aside from a single layer, a combination of TiO₂ and ZnO layers has been studied since both materials have enormous potential in optical applications. This paper demonstrated deposition of n-ZnO/TiO₂ dual-layer thin films utilizing the sol-gel deposition via spin coating. One of the important steps for n-ZnO/TiO₂ dual-layer thin film to undergo the recrystallization process is the annealing treatment to produce a high-quality thin film. By varying different annealing temperatures, the optimal annealing setting for n-ZnO/TiO₂ dual-layer thin film was 500 °Ⅽ for 2 hours. For structural properties, high intensity with preferred oriented n-(002)ZnO/(101)TiO₂ dual-layer thin film was achieved, showing anatase phase for TiO₂ and hexagonal wurtzite structure for ZnO. A compact, dense, and uniform surface morphology was observed for the n-ZnO/TiO₂ dual-layer thin film. The thickness was 266 nm for TiO₂ and 233 nm for the ZnO layer. The transmittance spectrum has also been achieved up to 70% at a wavelength of 400 nm. After the extrapolated plot, the band gap energy evaluated was 3.15 eV. In summary, the solar cell performance benefited from annealing treatment in refining the characteristics of the thin film. Thin film ; Annealing (glass) ; Wurtzite crystal structure ; Transmittance ; Band gap ; Recrystallization (geology) ; Spin coating ; Sapphire ZnO doping and properties ; TiO2 Photocatalysis and Solar Cells ; Copper-based nanomaterials and applications
Authors: Pan Duan | Julia‐Maria Hübner | Florian Puls | V.V. Romaka | Hans‐Joachim Knölker | Michael Ruck
Source: ChemistryOpen (article, 2025-10-09)
Field: Chemistry — Physical and Theoretical Chemistry

Cyanoacetamidobetaine—A Zwitterionic Nitrile Derivative Cyanoacetamidobetaine, or N-cyano-2-(trimethylammonio)acetaminide, is obtained from a reaction of sodium dicyanamide and betainium chloride in an aqueous solution after 4 h at 30 °C. By adding DCM, single-crystals suitable for diffraction experiments are obtained. The compound crystallizes in the monoclinic space group P2<sub>1</sub>/c with lattice parameters a = 7.3365(2) Å, b = 8.8351(3) Å, c = 11.0977(4) Å, and β = 91.948(2)°. The unexpected reaction product comprises a trimethylammonium head group linked via a methylene bridge to a negative cyanoacetaminide moiety, highlighting the thermodynamic preference for intramolecular charge compensation over salt formation of betainium with dicyanamide. The findings are supported by infrared and nuclear magnetic resonance spectra and density functional theory calculations. Dicyanamide ; Monoclinic crystal system ; Methylene ; Derivative (finance) ; Nitrile ; Density functional theory ; Aqueous solution ; Infrared spectroscopy ; Intramolecular force Crystallography and molecular interactions ; Phenothiazines and Benzothiazines Synthesis and Activities ; Energetic Materials and Combustion
Authors: Keiko Yamashita | Kenji Suzuki
Source: International Journal of Renewable Green and Sustainable Energy (article, 2025-04-01)
Field: Chemistry — Analytical Chemistry

INFLUENCE OF CATALYSTS ON BIO-OIL PRODUCTION FROM CASTOR CAKE VIA HYDROTHERMAL LIQUEFACTION: YIELD AND COMPOSITIONAL ANALYSIS This study investigates the impact of various catalysts on bio-oil production from castor cake using the hydrothermal liquefaction (HTL) process. Castor cake, a non-edible agricultural residue, serves as a promising biomass feedstock for sustainable fuel generation. The experiments were conducted under subcritical water conditions, with different heterogeneous and homogeneous catalysts to evaluate their effects on bio-oil yield and composition. The presence of catalysts significantly influenced the deoxygenation and cracking reactions, leading to variations in the physicochemical properties of the resulting bio-oil. Catalysts such as Na₂CO₃ and ZnCl₂ demonstrated enhanced bio-oil yields and favorable hydrocarbon profiles. Gas chromatography–mass spectrometry (GC-MS) and elemental analysis revealed improved energy content and reduced oxygen content in catalyst-assisted runs. These findings highlight the critical role of catalytic selection in optimizing bio-oil quality and yield, supporting the advancement of sustainable biofuel production technologies. Hydrothermal liquefaction ; Hydrothermal circulation ; Yield (engineering) ; Liquefaction ; Castor oil ; Catalysis ; Chemistry ; Pulp and paper industry ; Chemical engineering ; Materials science ; Metallurgy ; Organic chemistry ; Engineering Petroleum Processing and Analysis ; Biodiesel Production and Applications ; Catalysis and Hydrodesulfurization Studies
Authors: Wei Huang | Yunlei Zhang | K.-C. Wen | Scott T. Laughlin
Source: ChemRxiv (preprint, 2025-07-13)
Field: Chemistry — Organic Chemistry

Modular caged chlorooximes for cell-selective bioorthogonal labeling Conventional bioorthogonal reactions label biomolecules indiscriminately across the entire cell or organism, which can produce unwanted background signal that complicates analyses of specific cell types, tissues, or disease states. Activatable bioorthogonal reactions have been developed to address this limitation. These reactions enable selective labeling through activation of one bioorthogonal reaction partner, often by using light. Here, we report a modular, activatable bioorthogonal reaction by caging the reactivity a of chlorooxime. Our results show that caged chlorooximes have enhanced bioorthogonality relative to their uncaged counterparts, remaining unreactive with biological thiols. When activated by uncaging, the chlorooximes react rapidly with popular bioorthogonal dienophiles. Furthermore, the modular design of the caged chlorooxime allows activation by both external (light) and internal (enzymes and metabolites) stimuli. This method enabled cell-selective live-cell imaging, expanding the application repertoire of activatable bioorthogonal reactions. Bioorthogonal chemistry ; Modular design ; Chemistry ; Computer science ; Combinatorial chemistry ; Computational biology ; Programming language ; Biology ; Click chemistry Click Chemistry and Applications ; Cancer, Stress, Anesthesia, and Immune Response ; Chemical Synthesis and Analysis
Authors: Dipak Nath | A. Robert Xavier
Source: International Research Journal on Advanced Engineering and Management (IRJAEM) (article, 2025-08-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tailoring Structure, Morphology, And Magnetic Behavior in Eu-Doped Bafeo₃ Perovskite Nanomaterials This study examines the influence of Europium (Eu) doping on the structural, morphological, and magnetic properties of barium ferrate (BaFeO₃), a perovskite oxide with potential for use in advanced technologies. BaFeO₃ samples were synthesized via the solution combustion method, a simple, rapid, and energy-efficient technique that produces fine, uniform powders with high purity. X-ray diffraction (XRD) analysis confirmed the formation of a single-phase cubic spinel perovskite structure. As the Eu doping concentration increased (0%, 5%, and 9%), a gradual decrease in crystallinity was observed, suggesting lattice distortion without any phase change. Field Emission Scanning Electron Microscopy (FESEM) showed a reduction in particle size and noticeable changes in surface morphology at higher doping levels. Magnetic measurements carried out using a Vibrating Sample Magnetometer (VSM) revealed significant changes in magnetic behavior due to Eu doping, including variations in saturation magnetization and coercivity. These findings indicate that Eu doping is an effective approach to modify and improve the physical and magnetic characteristics of BaFeO₃, making it more suitable for future functional, magnetic, and electronic applications. Nanomaterials ; Morphology (biology) ; Doping ; Materials science ; Perovskite (structure) ; Nanotechnology ; Chemistry ; Optoelectronics ; Crystallography ; Geology Magnetic and transport properties of perovskites and related materials ; Multiferroics and related materials ; Ferroelectric and Piezoelectric Materials
Authors: Monir Shalbafan | H. Bayati | Ebrahim Hashemi
Source: Orbital - The Electronic Journal of Chemistry (article, 2025-05-01)
Field: Materials Science — Materials Chemistry

The Influence of Tackifier Concentration on Acrylic Pressure Sensitive Adhesives Different combinations of tackifiers were used to create a series of pressure-sensitive adhesives (PSAs) in order to find the optimal balance between peel resistance, tack, and shear resistance. The goal of the study was to analyze how varying levels of tackifier content, specifically rosin ester (RS), impact the key characteristics of an acrylic PSA, such as tack, peel, and shear strength. The addition of rosin ester tackifiers to acrylic PSAs was found to increase the viscosity of the adhesive due to the surface-active nature of the tackifiers. As the concentration of tackifier increased, the number of micelle particles in the solution also increased, leading to higher viscosity and particle size. Increasing the tackifier concentration saturated the active space in the adhesive structure, resulting in the formation of smaller and weaker polymers. This change in the polymerization process led to a decrease in Tack and Peel strength. The study indicated that RS showed the highest compatibility with the synthesized PSA. Interestingly, the inclusion of 2 wt % of RS caused significant changes in the tack and peel properties of the PSA, but it also led to a notable decrease in shear strength. Adhesive ; Pressure sensitive ; Materials science ; Composite material ; Acrylic resin ; Acrylic polymer Silicone and Siloxane Chemistry ; Synthesis and properties of polymers ; Adsorption, diffusion, and thermodynamic properties of materials
Authors: Stefania Caragnano | Raffaele De Palo | Felice Alberto Sfregola | Caterina Gaudiuso | Francesco P. Mezzapesa | Pietro Patimisco | Antonio Ancona | Annalisa Volpe
Source:  (article, 2025-12-22)
Field: Materials Science — Surfaces, Coatings and Films

Femtosecond Laser Micro- and Nanostructuring of Aluminium Moulds for Durable Superhydrophobic PDMS Surfaces Surface functionalisation of polymers is essential for enhancing properties such as wettability and mechanical resistance. This study presents a scalable, coating-free approach to fabricate hydrophobic and superhydrophobic Polydimethylsiloxane (PDMS) surfaces. Aluminium (AA2024) moulds were microstructured using a TruMicro femtosecond laser system to generate grid patterns with controlled hatch distances and depths, as well as laser-induced periodic surface structures (LIPSSs). These features were accurately replicated onto PDMS, as confirmed by scanning electron miscoscopy (SEM) and profilometry. Contact angle measurements showed a marked increase in hydrophobicity, reaching superhydrophobicity for optimised parameters, with surface stability maintained over four months without degradation. Polydimethylsiloxane ; Femtosecond ; Wetting ; Aluminium ; Contact angle ; Laser ; Polymer Surface Modification and Superhydrophobicity ; Laser Material Processing Techniques ; Nanofabrication and Lithography Techniques
Authors: Lubabalo Ndima | Eric C. Hosten | Richard Betz
Source: IUCrData (article, 2025-11-06)
Field: Chemistry — Inorganic Chemistry

Triclinic polymorph of 1-hydroxycyclohexanecarboxylic acid The asymmetric unit of the title compound, C<sub>7</sub>H<sub>12</sub>O<sub>3</sub>, an α-hy-droxy-carb-oxy-lic acid, contains two complete mol-ecules. In the extended structure, O-H⋯O hydrogen bonds connect the mol-ecules into sheets lying perpendicular to the crystallographic <i>b</i> axis. Triclinic crystal system ; Crystal structure ; Hydrogen bond ; Unit (ring theory) ; Perpendicular ; Crystal (programming language) Crystal structures of chemical compounds ; Carbohydrate Chemistry and Synthesis ; Crystallography and molecular interactions