jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xu Zhang | Xin Yu | Hao Wang | Yongjun Dang | Wenhui Wang | Yi Gao | Han Yu | Ran Kang | Qinghua Shi | Han Du
Source: International Journal of Molecular Sciences (article, 2025-10-12)
Field: Materials Science — Materials Chemistry

Nitrogen-Doped Carbon Dots Alleviate Pesticide Toxicity in Tomato by Regulating Antioxidant Systems The overuse of pesticides has raised serious food-safety and environmental concerns. Carbon dots (CDs) can act as biostimulants by enhancing photosynthesis, thereby promoting plant growth and stress tolerance. However, their roles in plant pesticide detoxification remain unclear. This study synthesized nitrogen-doped carbon dots (N-CDs) with strong blue fluorescence, excellent biocompatibility, and no cytotoxicity observed in HEK 293T cells. The N-CDs were synthesized from 1.025 g citric acid and 0.379 g urea, producing particles with a size of around 2.42 nm and abundant hydrophilic groups. When applied to tomato plants, N-CDs (especially at 150 mg·L<sup>-1</sup>) significantly reduced chlorothalonil (CHT) residues affecting tomato, by up to 66%. Importantly, N-CDs also improved tomato plant growth, reversing the negative effects of CHT on key parameters such as height, leaf area, and biomass. Indeed, under CHT conditions, N-CDs significantly reduced the contents of malondialdehyde, superoxide, and hydrogen peroxide. In contrast, N-CDs significantly increased the activities of superoxide dismutase, peroxidases, catalase, and ascorbate peroxidase to 117.57%, 158.53%, 162.79%, and 152.23%, respectively. Notably, N-CDs dramatically changed the glutathione pool for tomato detoxification. Overall, this study synthesized the non-cytotoxic N-CDs that not only promote tomato growth but also alleviate CHT toxicity by strengthening the tomato's antioxidant defense system. Antioxidant ; Toxicity ; Citric acid ; Pesticide ; Chlorothalonil ; Peroxidase ; Cytotoxicity ; Carbon fibers Carbon and Quantum Dots Applications ; Molecular Sensors and Ion Detection ; Electrochemical sensors and biosensors
Authors: B. D. Mahapane | C. Fwalo | C. A. Bekeur | R.E. Mapasha
Source: Journal of Solid State Electrochemistry (article, 2025-06-09)
Field: Materials Science — Materials Chemistry

The effects of in-plane strains on the electrochemical properties of Li adatoms on the ZrS2 monolayer: a first-principles study Abstract In this study, we use density functional theory (DFT) with a Hubbard (U) parameter, implemented in the Quantum Espresso code, to investigate the interactions between Li-ions and the ZrS 2 monolayer under the influence of in-plane uniaxial and biaxial strains, specifically within the context of lithium-ion batteries. This is to ensure the ZrS 2 monolayer is more robust against the Coulomb forces arising from interactions between multiple lithium ions. This study objectively examines the impact of tensile and compressive strains ranging from − 5% to 5% on the energetic stability and electrochemical properties of the lithiated ZrS 2 electrode monolayer. For a single Li adatom on a 3 × 3 ZrS 2 monolayer, the compressed structure (at − 5% strain) becomes more energetically favorable, exhibiting a low adsorption energy of − 1.41 eV. In contrast, the stretched structure (at + 5% strain) has a higher adsorption energy of − 0.95 eV compared to the unstrained structure (− 1.16 eV), although exothermic interaction is maintained. The ZrS 2 electrode monolayer has a shallow energy barrier of 0.23 eV for Li-ion diffusion, indicating greater mobility, which is slightly enhanced by compressive strain. The application of − 5% (compressive strain) resulted in an average OCV of 0.93 V, and 0.78 V for unstrained, while + 5% (tensile strain) yielded an OCV of 0.69 V, which is in the range of commercial anode materials. The tensile strain on a ZrS 2 electrode monolayer would be more effective in mitigating the dendrite formation. The introduction of a Li adatom rearranged the conduction band minimum, leading to the hybridized Zr d orbital states crossing the Fermi level and becoming more populated as the number of Li adatoms increases, leading to a more conductive electrode. Additionally, the strain reduced the band gap, causing the induced electronic states to be continuous from the VBM to the CBM edges, which enhances the electronic conductivity of the material, ensuring the excellent LIBs operation during the charge and discharge processes. Monolayer ; Electrochemistry ; Materials science ; Plane (geometry) ; Nanotechnology ; Chemical physics ; Crystallography ; Chemistry ; Condensed matter physics ; Physical chemistry ; Physics ; Electrode ; Mathematics ; Geometry MXene and MAX Phase Materials ; 2D Materials and Applications ; Advancements in Battery Materials
Authors: Vikram Gharge | Vikas L. Mohite | Balasaheb S. Jadhav | Niraj Patil | Mangesh R. Jagdale | Deepti D. Masne | Jay A. Sonule
Source: Discover Chemistry. (article, 2025-07-19)
Field: Chemistry — Analytical Chemistry

Advancements in stability assessment: a novel method for impurity profiling in Montelukast and Fexofenadine dosage forms by RP-HPLC This study aims to develop and validate a specific, precise, and robust RP-HPLC method for the impurity profiling of Montelukast sodium and Fexofenadine in their combined tablet formulation. The method ensures accurate detection and quantification of impurities and degradation products, supporting quality control and stability testing. Chromatographic separation was achieved using a YMC Pack ODS column (150 × 4.6 mm, 3 μm) coupled with an Adhoc Scientific Ghost Terminator column (50 × 4.6 mm). A gradient elution was employed, starting at 0% mobile phase B, increasing to 20% at 15 min, 47% at 45 min, 70% at 50 min, 75% at 62 min, and 80% at 70 min, followed by re-equilibration to initial conditions by 80 min. Mobile phase A consisted of 0.01 M ammonium acetate buffer (pH 6.0): acetonitrile (80:20), and mobile phase B was acetonitrile: methanol (80:20). The flow rate was 1.0 mL/min, with a column temperature of 40 °C, sample temperature of 5 °C, and an injection volume of 15 µL. Detection was carried out at 240 nm using a UV/PDA detector. The method was validated for linearity, precision, accuracy, and stability-indicating capability. It showed excellent linearity (r² >0.999) from the LOQ to 150% of impurity limits. Recovery ranged from 80.0 to 120.0%, with %RSD below 5.0%, confirming high precision and accuracy. The method effectively identified known impurities, such as Fexofenadine-related compound A, Fexofenadine-related compound C, Montelukast sulfoxide, Montelukast cis, Montelukast ketone and Montelukast styrene and degradation products, proving its suitability for routine quality control and stability assessment in pharmaceutical manufacturing. Fexofenadine ; Montelukast ; Chromatography ; High-performance liquid chromatography ; Chemistry ; Impurity ; Pharmacology ; Medicine ; Internal medicine ; Organic chemistry ; Asthma Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography ; Antibiotics Pharmacokinetics and Efficacy
Authors: Jenny Geiger | Fabian Kloetzer | Nadine Pollak | Gavin Fullstone | Markus Rehm
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-05-03)
Field: Materials Science — Materials Chemistry

Stochasticity contributes to explaining minority and majority MOMP during apoptosis Abstract Apoptosis dysfunction is linked to diseases like cancer and neurodegenerative disorders. A key event during apoptosis is mitochondrial outer membrane permeabilization (MOMP), which typically proceeds in a rapid all-or-none fashion. If MOMP occurs only in a subset of mitochondria (minority MOMP), it can be sublethal and contribute to tumorigenesis and cancer progression. Similarly, individual mitochondria escaping widespread MOMP (majority MOMP) can allow cancer cells to recover if apoptosis execution fails. How such heterogeneities in mitochondrial MOMP responsiveness arise within cells is incompletely understood. In particular, whether stochasticity in subcellular protein distributions and interactions across cytosol and mitochondria can realistically contribute to mitochondrial MOMP heterogeneity has not yet been studied. To assess this, we sequentially built and experimentally parameterized a particle-based, cell-sized model including cytosolic and mitochondrial compartments, and that featured a reduced interactome of MCL-1, BAK and tBID. High-performance computing enabled cell-scale simulations of protein distributions and interactions to understand how and under which conditions stochasticity could contribute to heterogeneity in MOMP susceptibility. Our results show that stochastic effects strongly predispose sub-pools of fragmented mitochondria to MOMP under low apoptotic stress. At higher apoptotic stress, fractions of small mitochondria were more likely to escape MOMP than large mitochondria. Retrospective quantification of mitochondrial sizes in experimental scenarios of minority and majority MOMP confirmed these findings. We therefore conclude that stochasticity substantially contributes to enabling small or fragmented mitochondria to undergo MOMP in minority MOMP scenarios and to escape MOMP in majority MOMP scenarios. Political science ; Apoptosis ; Biology ; Genetics Advanced Nanomaterials in Catalysis
Authors: Ahmat Fauzi | Amin Pamungkas | Zaenal Arifin Siregar | Toni Dwi Novianto | Ridha Fathihatunnisa
Source: IOP Conference Series Earth and Environmental Science (article, 2025-05-01)
Field: Materials Science — Biomaterials

Optimization of Edible Coating Formulations from Marine Resources: Carrageenan Combined with Cornstarch Using Response Surface Methodology Abstract This study focuses on optimizing carrageenan-cornstarch edible coatings to address the challenges of water resistance and improve the functional properties of biopolymer-based food packaging. Unlike previous studies, this research emphasizes the use of Response Surface Methodology (RSM) to systematically optimize the formulation, providing a novel approach to achieving multi-response optimization with minimal experimental effort. Thirteen formulations were prepared with varying concentrations of carrageenan (1-2 grams), cornstarch (0-2 grams), and glycerol (1% v/v) to minimize key parameters, including thickness, moisture content, swelling, solubility, spectrophotometric properties, and Water Vapor Transmission Rate (WVTR). The R² values for these properties were: 81.18% (thickness), 98.51% (moisture content), 63.88% (swelling), 96.69% (solubility), 74.04% (spectrophotometric properties), and 64.09% (WVTR). The optimal formulation (1.04 grams of carrageenan and 1.69 grams of cornstarch) produced an edible coating with desirable properties: 0.08 mm thickness, 32.18% moisture content, 11.48% swelling, 1.81% solubility, 4.90% spectrophotometric, and 0.04 g/(m 2 .24h) WVTR. This formulation achieved a desirability score of 0.6321, demonstrating its potential as a sustainable alternative for food packaging with enhanced performance. Response surface methodology ; Carrageenan ; Coating ; Biochemical engineering ; Materials science ; Chemistry ; Food science ; Chromatography ; Composite material ; Engineering Nanocomposite Films for Food Packaging ; Seaweed-derived Bioactive Compounds ; Polymer composites and self-healing
Authors: Guangjing Li | Jie Qi | Wenying Xu | Linlin Chen | Ashadu Nyande | Zhouli Xie | Jiangjiang Gu | Zhaohu Li | Honghong Wu
Source: Global Challenges (article, 2025-07-20)
Field: Materials Science — Materials Chemistry

Negatively but Not Positively Charged Nanoceria Promoted Lateral Root Growth via Modulating the Distribution of Reactive Oxygen Species Rather than Auxin Lateral root (LR) formation is important for plant growth. ROS (reactive oxygen species)play an important role in LR formation. While how nanomaterials affect ROS distribution to promote LR formation and the role of ROS in primordia in LR formation are rarely known. Cerium oxide nanoparticles (nanoceria), as a potent ROS scavenger, are widely used in plants. This study investigates the effects of poly (acrylic acid) nanoceria (PNC, 6.5 nm, -36 mV), aminated nanoceria (ANC, 6.9 nm, 30 mV), and bulk nanoceria (BNC, 84.9 nm, -5.5 mV) on LR formation in <i>Arabidopsis</i>. Only PNC increased LR numbers by 73.5%, reducing root H<sub>2</sub>O<sub>2</sub> levels by up to 90.44% and altering O₂<sup>•-</sup> distribution in LR primordia (LRP). Furthermore, DPI (diphenyleneiodonium, O₂<sup>•-</sup> inhibitor) decreased LR numbers by 18.9%, while PNC treatment reversed this inhibition (12.25 ± 0.53 vs 8.38 ± 0.52). Transcriptome analysis shows PNC regulated ROS metabolism via genes like peroxiredoxins and peroxidases, promoting LR formation. Interestingly, PNC does not affect auxin distribution (confirmed by DR5pro::GFP lines) or alleviate NPA-induced (N-1-naphthylphthalamic acid, an auxin transport inhibitor) LR inhibition. These findings suggest that PNC enhances LR formation through ROS modulation rather than auxin signaling. Auxin ; Reactive oxygen species ; Oxygen ; Chemistry ; Biophysics ; Distribution (mathematics) ; Lateral root ; Cell biology ; Biology ; Arabidopsis ; Biochemistry ; Gene Advanced Nanomaterials in Catalysis ; Carbon and Quantum Dots Applications ; Electrocatalysts for Energy Conversion
Authors: Guillaume Krieger | Chia-Ping Su | Hoshang Sahib | R. Fan | P. Steadman | Alexandre Gloter | N. Viart | Daniele Preziosi
Source: Journal of Applied Physics (article, 2025-03-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tailoring the breathing-mode distortions in nickelate/ferroelectric heterostructures In transition metal oxides, electron–electron interaction and lattice degree of freedom are basic ingredients of emergent phenomena, such as metal-to-insulator transition (MIT) and superconductivity. Perovskite rare-earth nickelates are largely studied for their temperature-driven MIT, which is accompanied by a breathing-mode distortion and associated with a bond-disproportionation of the expanded (3d8L0) and compressed (3d8L2) NiO6 octahedra. Steric effects control the onset temperature of the MIT, the latter being concomitant or not with a complex antiferromagnetic spin arrangement depending upon the choice of the rare-earth ion (TMIT ≥ TNéel). Interface engineering of oxygen octahedra tilting, as imposed by the symmetry and orientation of the substrate, has resulted in an efficient pathway to modify both TMIT and TNéel, hence suggesting a key role of the electron–phonon coupling for both transport and magnetic properties in nickelate thin films. Here, via a combination of resonant elastic x-ray scattering and transport experiments, we show control over both TMIT and TNéel in heteroepitaxial PbZr0.2Ti0.8O3(d)/NdNiO3(7 nm)//SrTiO3 heterostructures, which are characterized by different strains and polarization states of the PbZr0.2Ti0.8O3 layer grown at different thicknesses d. We found the expected NdNiO3 bulk behavior (TMIT = TNéel), for a fully relaxed PbZr0.2Ti0.8O3 layer showing a monodomain polarization state. On the other side, an almost 30 K difference (TMIT &amp;gt; TNéel), is found for a fully strained PbZr0.2Ti0.8O3 characterized by a multidomain texture of the polarization state. We discuss our results in terms of an altered breathing distortion pattern of the underlying nickelate layer as supported by x-ray absorption spectroscopy measurements. We infer that locally different polar distortions controlled by a combination of polarization direction and strength of the strain state play the main role in the observed TMIT and TNéel variations. Condensed matter physics ; Materials science ; Ferroelectricity ; Antiferromagnetism ; Heterojunction ; Polarization (electrochemistry) ; Octahedron ; Crystallography ; Dielectric ; Crystal structure ; Physics ; Chemistry ; Optoelectronics Magnetic and transport properties of perovskites and related materials ; Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials
Authors: F. Offi | F. Borgatti | P. Orgiani | Vincent Polewczyk | Sandeep Kumar Chaluvadi | Shyni Punathum Chalil | A. Yu. Petrov | Federico Motti | Gian Marco Pierantozzi | G. Panaccione | Bogdan Rutkowski | P. Mengucci | G. Barucca | Deepnarayan Biswas | Tien-Lin Lee | Emiliano Marchetti | Alberto Martinelli | Davide Peddis | Gaspare Varvaro
Source: Nanoscale (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Exploring interfacial magnetism in all-spinel Fe<sub>3</sub>O<sub>4</sub>/MgCr<sub>2</sub>O<sub>4</sub>/Fe<sub>3</sub>O<sub>4</sub> epitaxial heterostructures Epitaxial heterostructures integrating thin Fe<sub>3</sub>O<sub>4</sub> films hold great potential for spintronics, magnetoionics, and multifunctional device development. In this work, the morpho-structural and magnetic properties of all-spinel Fe<sub>3</sub>O<sub>4</sub>/MgCr<sub>2</sub>O<sub>4</sub>/Fe<sub>3</sub>O<sub>4</sub> trilayers grown on an MgCr<sub>2</sub>O<sub>4</sub> buffer layer, exhibiting very close lattice matching, were investigated using both surface- and bulk-sensitive techniques. The close lattice match between Fe<sub>3</sub>O<sub>4</sub> and MgCr<sub>2</sub>O<sub>4</sub> enables the growth of epitaxial heterostructures with magnetically decoupled Fe<sub>3</sub>O<sub>4</sub> layers for spacer thicknesses of ≥1.6 nm, while reducing the formation of antiphase boundaries. Despite localized interphase diffusion, which leads to the formation of a mixed Cr/Fe spinel oxide with magnetically polarized Cr ions at the Fe<sub>3</sub>O<sub>4</sub>/MgCr<sub>2</sub>O<sub>4</sub> interfaces, the overall magnetic properties remain largely consistent with those of the individual Fe<sub>3</sub>O<sub>4</sub> layers. This study sheds light on the magnetic interactions within Fe<sub>3</sub>O<sub>4</sub> layers mediated by an MgCr<sub>2</sub>O<sub>4</sub> spacer and demonstrates the feasibility of the approach in preserving the properties of thin Fe<sub>3</sub>O<sub>4</sub> films in complex heterostructures, thus offering a promising pathway for designing advanced all-spinel oxide devices. Magnetism ; Spinel ; Heterojunction ; Materials science ; Epitaxy ; Condensed matter physics ; Nanotechnology ; Metallurgy ; Optoelectronics ; Physics Magnetic Properties and Synthesis of Ferrites ; Multiferroics and related materials ; Advanced Condensed Matter Physics
Authors: Rabiul Islam Sikder | Myung Gi Ji | Jaeyoun Kim
Source: Advanced Photonics Research (article, 2025-01-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Diffractive Synthesis of Multipole Interference States Using Low‐Index Mesoscale Dielectric Structures The multipole interference (MPI) effect plays pivotal roles in the formation of electromagnetic responses in various settings. In the optics regime, it has been realized typically through the Mie resonance that necessitates high‐index, deep‐subwavelength‐scale dielectric resonators that are challenging to fabricate. Herein, a new, diffraction‐based MPI scheme that can be realized with low‐index, mesoscale dielectric structures is demonstrated. It is verified that this “diffractive MPI” concept by realizing various MPI states using micrometric polymeric cuboids fabricated by soft‐lithography. Subsequent analyses reveal that the MPI states with a distinct near‐zero forward scattering (NZFS) characteristic played crucial roles in shaping the cuboid's transmission spectrum. A hitherto unreported NZFS state, which exhibits a unique, “trifolium” radiation pattern, is also identified. The spectral position of such NZFS states turns out to be strongly dependent on the cuboid's geometry. By combining these results, the diffractive NZFS formation is related to the important phenomena of induced transparency and structural color generation. Multipole expansion ; Mesoscale meteorology ; Interference (communication) ; Index (typography) ; Dielectric ; Materials science ; Physics ; Optoelectronics ; Meteorology ; Computer science ; Telecommunications ; Quantum mechanics ; World Wide Web Metamaterials and Metasurfaces Applications ; Photonic Crystals and Applications ; Photonic and Optical Devices
Authors: Heather N. Judd | Karol M. Sanchez | Leah S. Dublino | Guanshi Zhang | Daniel Gal | Ricardo L. Couto-Rodríguez | Julie A. Maupin‐Furlow
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-05-29)
Field: Materials Science — Materials Chemistry

GNAT family Pat2 lysine acetylation of glycerol kinase and its key role in glycerol metabolism in hypersaline-adapted archaea Lysine acetylation is a widespread post-translational modification (PTM) involved in regulating key biological processes including central metabolism and chromatin dynamics, yet its roles in archaea remain poorly understood. Here, we investigated two GNAT (Gcn5-related N-acetyltransferase) family homologs, <i>pat1</i> and <i>pat2</i>, in the halophilic archaeon <i>Haloferax volcanii</i> (Hv). We found that a <i>pat2</i> mutant exhibited impaired growth and premature cell death on glycerol, a phenotype not observed in the parent strain, <i>pat1</i> mutant, or during growth on glucose. Complementation with plasmid-expressed <i>pat2</i> restored growth on glycerol, confirming this biological role. <i>In vitro</i> assays demonstrated that HvPat2 catalyzes the lysine acetylation of HvGlpK, a glycerol kinase essential for glycerol metabolism. Computational modeling predicted that HvPat2 residues E105, Y154, V110, and N147 may form hydrogen bonds with acetyl-CoA. To assess the functional importance of these residues, alanine substitutions were introduced at each site. Growth assays revealed that E105A and Y154A variants failed to restore growth on glycerol, while V110A and N147A had no significant effect. <i>In vitro</i>, HvPat2 Y154A, E105A, and V110A lacked acetyltransferase activity toward GlpK, whereas N147A retained partial activity. HvPat2 Y154A co-purified with a protein partner, potentially explaining the discrepancy between <i>in vivo</i> and <i>in vitro</i> results. These findings highlight the critical role of the GNAT HvPat2 in mediating lysine acetylation in regulating glycerol metabolism in archaea and offer mechanistic insight into GNAT family acetyltransferases. Glycerol kinase ; Archaea ; Glycerol ; Acetylation ; Lysine ; Metabolism ; Biochemistry ; Key (lock) ; Chemistry ; Biology ; Ecology ; Amino acid ; Gene Enzyme Structure and Function ; Microbial Metabolic Engineering and Bioproduction ; Glycosylation and Glycoproteins Research