jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Laura Laverdure | Nisha Mammen | Hannu Häkkinen | Karoliina Honkala
Source: ACS electrochemistry. (article, 2025-09-03)
Field: Materials Science — Materials Chemistry

Effects of Charge, Dopant, and H Saturation on the Hydrogen Evolution Activity of Au <sub>25</sub> -Based Thiolate-Protected Nanoclusters This study examines the effects of charge, dopant type, and hydrogen saturation on the hydrogen evolution reaction (HER) activity of thiolate-protected Au25-based nanoclusters using density functional theory (DFT). By extending the analysis to include up to 10 hydrogen atoms, this work captures the behavior of these nanoclusters under realistic HER reaction conditions, providing a broader understanding of the catalytic properties. Our findings, supported by Pourbaix diagrams, reveal that high hydrogen coverages dominate under HER-relevant potentials. Pt- and Pd-doped clusters exhibit remarkable structural stability, retaining their icosahedral core even at high hydrogen coverage. The detachment of thiol (HSR) and HAu-S(R)H molecules creates more accessible active sites enhancing catalytic efficiency. These clusters also support low H (2H) coverage states at less negative potentials, further contributing to their promising catalytic activity reported in the experimental literature. In contrast, Cu-, Ag-, Zn-, Cd-, and Hg-doped clusters undergo structural collapse of the icosahedral core as hydrogen coverage increases and stabilize only high coverage clusters (>7H), correlating with their lower reactivity observed experimentally. These results highlight the critical role of dopant-induced structural and electronic dynamics in governing HER pathways and provide new insights into designing efficient nanocluster catalysts for sustainable hydrogen production. Nanoclusters ; Dopant ; Charge (physics) ; Saturation (graph theory) ; Materials science ; Chemical physics ; Hydrogen ; Nanotechnology ; Doping ; Crystallography ; Chemistry ; Optoelectronics ; Physics ; Mathematics ; Organic chemistry ; Quantum mechanics ; Combinatorics Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Trace Elements in Health
Authors: Sukhjit Singh | Surajit Kayal | Brijesh Kumar Mishra | N. Sathyamurthy
Source: ChemPhysChem (article, 2025-12-21)
Field: Chemistry — Organic Chemistry

Amino Acids Trapped Inside C <sub>100</sub> : A Computational Study The feasibility of the C<sub>100</sub> fullerene as a nanocontainer for glycine, alanine, and serine has been investigated using density functional theory (B3LYP-D3), second-order Møller-Plesset perturbation theory, and the domain-based local pair natural orbital-coupled cluster singles doubles and perturbative triples (DLPNO-CCSD(T)) method. The interaction energies for glycine@C<sub>100</sub>, alanine@C<sub>100</sub>, and serine@C<sub>100</sub> are calculated to be -47.8, -45.5, and -43.8 kcal mol<sup>-1</sup>, respectively, for their most stable conformers, at the DLPNO-CCSD(T) level, indicating favorable host-guest interactions. Furthermore, encapsulation leads to substantial stabilization of both the intramolecular hydrogen-bonded and nonhydrogen-bonded conformers of the amino acids. Vibrational frequency analysis shows a blueshift for most of the vibrational modes, indicative of restricted motion due to the confined space. However, the OH-stretch mode, especially for the intramolecular hydrogen-bonded conformers, exhibits a large redshift upon encapsulation, suggesting a strengthening of the hydrogen bond due to confinement. The results of the dipole moment calculations reveal a significant reduction in the dipole moment after encapsulation, indicating an effective screening of the dipole by the C<sub>100</sub> cage. <sup>1</sup>H NMR chemical shift calculations reveal a large downfield shift, consistent with the deshielding effects experienced by the encapsulated molecules due to the unique electronic environment within the fullerene cavity. Intramolecular force ; Dipole ; Conformational isomerism ; Hydrogen bond ; Blueshift ; Molecule ; Density functional theory ; Fullerene ; Molecular vibration Fullerene Chemistry and Applications ; Advanced Chemical Physics Studies ; Synthesis and Properties of Aromatic Compounds
Authors: A. D. Kulkarni | Anil K. Jaiswal | Runali Chalke | Sejal Rathod
Source: International Journal For Multidisciplinary Research (article, 2025-12-14)
Field: Materials Science — Biomaterials

Extraction and Characterization of Cellulose from Plant Biomass The growing demand for cellulose-based products has raised concerns about deforestation, prompting the search for sustainable alternatives. This study explores the extraction and characterization of cellulose from sugarcane bagasse and rice husk, both of which serve as abundant agricultural residues. The results demonstrated that sugarcane bagasse and rice husk yielded high-purity cellulose, highlighting their potential as eco-friendly alternatives to wood-derived cellulose. The extracted cellulose is suitable for paper production and other applications, including pharmaceuticals, food additives, and biodegradable packaging. Additionally, functionalized cellulose composites embedded with silver nanoparticles offer potential for antimicrobial applications in the medical and packaging industries. A pilot-scale process for the production of paper from the extracted cellulose was carried out, with the paper subjected to assessments of strength, flexibility, and utility (wettability, ink retention etc.). This research highlights the importance of utilizing agricultural residues in cellulose production, thereby contributing to environmental sustainability and promoting circular economy practices. Bagasse ; Cellulose ; Husk ; Biomass (ecology) ; Extraction (chemistry) ; Raw material ; Characterization (materials science) ; Agriculture ; Reuse Advanced Cellulose Research Studies ; Biofuel production and bioconversion ; Lignin and Wood Chemistry
Authors: Nurbatyr Mukhametgazy | K.M. Temirkulova | Balausa Balgabayeva | Bekzat G. Khamzin | Сейтхан Азат | Zhazira Supiyeva | Qamar Abbas
Source: Eurasian Journal of Chemistry (article, 2025-06-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effect of Activating Agent and Temperature Conditions on the Electrochemical Performance of Rice Husk-Based Activated Carbon in Supercapacitors This study investigates the electrochemical properties of activated carbon (AC) derived from rice husk, focusing on the influence of activation conditions using NaOH and KOH at temperatures of 650 °C, 750 °C, and 850 °C. The results demonstrate that RH-AC/KOH activated at 750 °C exhibits the highest capacitance retention (159‒165 F·g–1) and superior electrochemical performance, attributed to its optimized microporous structure and enhanced electrical conductivity. These properties make it an excellent candidate for electrode material in supercapacitors. Electrochemical evaluations, including cyclic voltammetry (CV), galvanostatic charge-discharge (GCD), and electrochemical impedance spectroscopy (EIS), confirm that RH-AC/KOH activated at 750 °C delivers the highest current density, stable performance across a wide voltage range (0.6‒1.5 V), and the longest discharge duration. A comparison of the specific current change (∆Sc) at low potentials (0.6‒1.0 V) for the four samples AC/NaOH at 850 °C and RH-AC/KOH at 750 °C, 650 °C, and 850 °C shows the following trend: 281.2 &gt; 269.2 &gt; 267.6 &gt; 190.5 mA·g–1. At higher potentials (1.2–1.5 V), the ∆Sc values follow the order: 341.9 ≈ 340.0 &gt; 314.6 &gt; 247.8 mA·g–1. These findings identify RH-AC/KOH activated at 750 °C as a highly promising electrode material for next-generation supercapacitors, offering unique energy storage capacity, stability, and long-term durability. Supercapacitor ; Cyclic voltammetry ; Dielectric spectroscopy ; Activated carbon ; Electrochemistry ; Husk ; Microporous material ; Materials science ; Capacitance ; Electrode ; Chemistry ; Composite material ; Organic chemistry ; Adsorption ; Botany Supercapacitor Materials and Fabrication ; Fuel Cells and Related Materials ; Electrocatalysts for Energy Conversion
Authors: Anju Bishnoi | Manoj Duhan | Satish Khasa
Source: International Journal of Basic and Applied Sciences (article, 2025-07-27)
Field: Materials Science — Ceramics and Composites

Synergistic Effect of Mixed Transition Metals and Rare Earth Doping on Lithium Borate Glasses: A Structural and Optical Perspective Lithium borate glasses doped with transition metal and rare earth elements have gained ‎prominence for their tunable optical properties and diverse technological applications. In this ‎research article, we delve into the unique contributions of key elements, dysprosium (Dy), ‎titanium (Ti), and vanadium (V), in lithium borate glass matrices. The titanium borovandate ‎glass system doped with Dy3+ ions with molar compositions xTiO2·(10-x)V2O5·30Li2O·60B2O3 ‎‎+ 1 mol% Dy2O3 glasses (with x = 0,1,3,5,9,10) have been synthesised using the melt quench ‎technique. An extensive investigation of the structural and optical features has been carried out ‎to evaluate the effects of titanium ions as an addition to the glass matrix. Multiple valence states ‎of titanium (Ti3+ and Ti4+) and that of vanadium (V3+, V4+, and V5+) were unveiled through ‎density variations and UV absorbance analysis. The shifts in bandgap have been ascertained by ‎using a Tauc plot. Photoluminescence spectroscopy (PL) has been utilised to investigate the ‎existence of intrinsic defects in the glass system and the influence of transition metal ions ‎‎(TiO2 and V2O5) on the emission spectra. CIE chromaticity coordinates of the samples have ‎been analysed in the white region, revealing their potential applications in display devices and ‎optical filters‎. Vanadium ; Titanium ; Transition metal ; Boron ; Photoluminescence ; Valence (chemistry) ; Chromaticity ; Doping ; Dysprosium Glass properties and applications ; Photorefractive and Nonlinear Optics ; Luminescence Properties of Advanced Materials
Authors: Giorgio Regazzini | Andrea Mescola | Riccardo Tassinari | Alessia Gallerani | Chiara Zannini | Domenico Di Rosa | Claudia Cavallini | Martina Marcuzzi | Valentina Taglioli | Beatrice Bighi | Roberta Ettari | Vincenzo Zappavigna | Carlo Ventura | Andrea Alessandrini | Lorenzo Corsi
Source: Preprints.org (preprint, 2025-01-23)
Field: Chemistry — Organic Chemistry

A Novel Benzodiazepine-Derived Molecule Interferes with the Bio-Mechanical Properties of Glioblastoma-Astrocytoma Cells Altering Their Proliferation and Migration Glioblastoma multiforme (grade IV glioma) is characterized by a high invasive potential making surgical intervention extremely challenging and patient survival very limited. Current pharmacological approaches show at best slight improvements in the therapy against this type of tumour. Microtubules are often the target of antitumoral drugs, and specific drugs affecting their dynamics by acting on microtubule associated proteins (MAPs) without producing their depolymerization could affect both glioma cell migration/invasion and cell proliferation. Here we analysed, on a cellular model of glioblastoma multiforme, the effect of a molecule (hereafter defined as “1g”) which was shown to act as a cytostatic drug in other cell types by affecting microtubule dynamics. We found that the molecule acts also as a migration suppressor by inducing a loss of cell polarity. We characterized the mechanics of U87MG cell aggregates exposed to 1g by Micropipette Aspiration and we analyzed the effect of the drug on invasion and traction force of spheroids embedded in a 3D gel matrix. To grasp the biochemical pathway through which this molecule acts, we moved to 2D cell cultures testing substrates of different stiffness. We established that this molecule selectively produces an almost instantaneous loss of cell polarity blocking migration and, at the same time, a disorganization of the mitotic spindle when cells reach mitosis, leading to frequent mitotic slippage events followed by cell death. We can state that the studied molecule produces similar effects to other molecules that are known to affect the dynamics of microtubules, but probably indirectly via microtubule-associated proteins (MAPs) and following different biochemical pathways. Consistently, we report evidence that, regarding its effect on cell morphology, this molecule shows a specificity for some cell types such as glioma cells. Interestingly, being a molecule derived from a benzodiazepine, 1g chemical structure could allow this molecule to easily cross the Blood Brain Barrier. Glioblastoma ; Astrocytoma ; Cell biology ; Cancer research ; Chemistry ; Neuroscience ; Glioma ; Biology Synthesis and pharmacology of benzodiazepine derivatives ; Neuroscience and Neuropharmacology Research ; Synthesis of Tetrazole Derivatives
Authors: P. Srividya, P. Bharath, P. V Surendra Gupta, B. Sree Ramudu, D. Ramachandran
Source: Journal of Carcinogenesis (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Simultaneous Determination Of Probenecid And Sulopenem Etzadroxil Using RP-UPLC With Pda Detector Objective: The present study aimed to verify the cancer healing medications (Probenecid and Sulopenem Etzadroxil) by means of a UPLC (Waters Acquity) apparatus that had a PDA detector, and to separate them. Methods: The isocratic RP-UPLC technique for the quantitative measurement of Probenecid and Sulopenem Etzadroxil is characterized by its simplicity, selectivity, validation, and well-defined stability. The Acquity UPLC BEH chemistry Shield RP-18 column, with dimensions 50x2.1 mm and 1.7 micron, was used in the chromatographic technique. The mobile phase consisted of a mixture of acetonitrile and 0.1% perchloric acid (30+70). The elution method was isocratic. Using the PDA detector, the instrumental parameters were adjusted at a 272 nm wavelength and a flow rate of 0.2 ml/min. Results: Sulopenem Etzadroxil had a limit of detection (LOD) of 0.5 µg/ml and a limit of quantification (LOQ) of 2.0 µg/ml, whereas Probenecid had limits of 0.5 µg/ml and 2.0 µg/ml. An R2 value greater than 0.999 indicates that the calibration charts were linear. While validating the technique, we checked its recovery, specificity, linearity, accuracy, robustness, and ruggedness, and all were within acceptable ranges. We followed the rules set forth by the International Conference on Harmonization (ICH) when we validated the suggested technique. Conclusion: In an experimental setting, the suggested approach should work quickly, easily, practically, and cheaply. It has several applications in stability testing, including regular examination of industrial samples and medication sample quality verification. Probenecid ; Detection limit ; Calibration ; Perchloric acid ; High-performance liquid chromatography ; Detector Analytical Methods in Pharmaceuticals ; Environmental Chemistry and Analysis ; Inflammatory mediators and NSAID effects
Authors: Xinyu Mi | Fanyuan Guan | Yuyan Zheng | Jing Fan | Hailing Qiu | Bowen Gao | Xiao Liu | Juan Wang | Jun Li | Shepo Shi | Xiaohui Wang | Pengfei Tu
Source: Plant Biotechnology Journal (article, 2025-09-02)
Field: Chemistry — Organic Chemistry

<scp> <i>Aquilaria sinensis</i> MYB </scp> ‐Like Transcription Factor <scp>AsMYB1</scp> Promotes 2‐(2‐Phenylethyl)Chromone Biosynthesis Through Interacting With 14‐3‐3 Family Protein <scp>AsGRF1</scp> 2-(2-Phenylethyl)chromones (PECs) are the primary constituents of agarwood, a valuable aromatic resin widely used in traditional oriental medicine and incense production, exhibiting diverse pharmacological activities. While we have previously reported a polyketide synthase (AsPECPS) playing a crucial role in the biosynthesis of PECs in agarwood, the intrinsic regulatory mechanisms underlying PEC biosynthesis remain largely elusive. Here, we successfully characterised a new 1R-subtype myeloblastosis (MYB) transcription factor (AsMYB1) from Aquilaria sinensis whose expression is significantly induced under salt treatment. Further overexpression, RNA interference (RNAi) and gene-editing experiments confirmed the positive regulatory role of AsMYB1 in PEC biosynthesis. AsMYB1 specifically bound to cis-elements in the promoter of AsPECPS to enhance its transcription, thereby promoting PEC accumulation under salt stress. A 14-3-3 family protein designated AsGRF1 was characterised to interact with AsMYB1 both in vivo and in vitro, and knockdown or knockout of AsGRF1 led to a dramatic reduction in AsPECPS expression and PECs' accumulation. Furthermore, AsGRF1 may positively facilitate AsMYB1-mediated activation of PEC production under salt stress by elevating AsPECPS expression through increasing the transcriptional activity, nuclear localisation and stability of AsMYB1. Our findings suggest that the AsGRF1-AsMYB1-AsPECPS module synergistically facilitates salt-induced PEC metabolism, inspiring potential biotechnological strategies to improve agarwood quality through metabolic engineering. Agarwood ; Biology ; Transcription factor ; Biosynthesis ; RNA interference ; Gene knockdown ; Polyketide ; Biochemistry ; MYB ; Chromone ; Transcription (linguistics) ; Gene ; Cell biology ; RNA ; Genetics Wood and Agarwood Research ; Microbial Metabolism and Applications ; Plant biochemistry and biosynthesis
Authors: Wesley S. Silva | Wagner F. Silva | Uéslen Rocha | Dianne S. V. Medeiros | Rayssa Jossanea Brasileiro Motta | Nelson G. C. Astrath | Noélio O. Dantas | Anielle Christine Almeida Silva | Carlos Jacinto
Source: Chemistry - An Asian Journal (article, 2025-05-06)
Field: Materials Science — Materials Chemistry

Influence of Nd <sup>3</sup> ⁺ Doping and Thermal Annealing on Luminescent Properties and Thermal Sensing of Na₂Ti₆O₁₃ Nanocrystals This study investigates the effects of Nd<sup>3</sup>⁺ doping and thermal annealing (at 250, 500, 650, and 800 °C) on the structural and luminescent properties of Nd<sup>3</sup>⁺-doped Na₂Ti₆O₁₃ nanocrystals (NCs), with a focus on their potential for thermal sensing applications. The optimal doping concentration was found to be 0.5 wt% Nd<sup>3</sup>⁺, where luminescence intensity decreases with higher concentrations due to concentration quenching. Thermal annealing significantly enhances both the crystallinity and luminescence intensity of the NCs, with the most notable improvements observed up to 500 °C. However, heating beyond 650 °C induces a phase transition from Na₂Ti₆O₁₃ to TiO₂, which impacts the NCs' structural and luminescent properties. Thermal sensing performance was evaluated using the fluorescence intensity ratio (FIR) between emissions at 1060 nm and 1340 nm across a temperature range of 300-343K, revealing the highest relative thermal sensitivity (S<sub>r</sub>) of 3.28% K⁻¹ in the sample annealed at 250 °C. For applications requiring high emission intensity, the 0.5 wt% Nd<sup>3</sup>⁺-doped Na₂Ti₆O₁₃ NCs annealed at 800 °C exhibited the highest figure of merit, combining high luminescence intensity at 1060 nm with excellent S<sub>r</sub>, making them ideal for nanothermometry. Notably, the excitation (808 nm) and emission wavelengths (900, 1060, and 1340 nm) fall within the biological tissue windows, suggesting significant potential for biological nanothermometry applications. This study underscores the critical role of optimizing both doping concentration and thermal annealing conditions to enhance the properties of NCs, offering new insights into their use for advanced thermal sensing applications in biological and medical fields. Luminescence ; Materials science ; Crystallinity ; Doping ; Annealing (glass) ; Analytical Chemistry (journal) ; Emission intensity ; Nanocrystal ; Photoluminescence ; Nanotechnology ; Optoelectronics ; Chemistry ; Composite material ; Organic chemistry Luminescence Properties of Advanced Materials ; Perovskite Materials and Applications ; Optical properties and cooling technologies in crystalline materials
Authors: Fatemeh Sadeghikia | Kazem Zafari | Mohamed Himdi | Ali K. Horestani
Source: Scientific Reports (article, 2025-07-01)
Field: Materials Science — Surfaces, Coatings and Films

A gain-reconfigurable flat gradient refractive index plasma lens This paper presents a novel reconfigurable flat gradient-index (GRIN) lens antenna utilizing plasma dielectric materials. The lens structure consists of multiple nested cylindrical plasma layers whose plasma frequencies are controllable by adjusting the excitation parameters in each plasma layer. It is demonstrated that the control over the plasma permittivity of different layers enables agile beam shaping of the lens antenna. Analytical equations for the design of GRIN plasma lenses with optimal dimensions and radiation gain are derived. Numerical simulations based on the analytical design equations demonstrate a gain enhancement of over 10 dB for the antenna using GRIN plasma lens. For the experimental proof-of-concept, a one-dimensional low-cost prototype of the proposed GRIN plasma lens is realized using commercial fluorescent lamps. Experimental results confirm gain enhancement of the utilized feeding horn antenna at the E-plane, reaching approximately 3.5 dB when the plasma lens is excited. The close agreement between simulated and measured results validates the proposed concept, analytical model, and design methodology. To benchmark the proposed system against recent advances, a comparative analysis is included, highlighting the distinctive features of the flat GRIN plasma lens in terms of its reconfigurability, beam control capabilities, and practical implementation aspects. Refractive index ; Lens (geology) ; Index (typography) ; Plasma ; Optics ; Computer science ; Physics Optical Coatings and Gratings ; Plasma Diagnostics and Applications ; Surface Roughness and Optical Measurements
Authors: Raúl Peralta | Alfonso M. Vidal | Manuel Moya | Francisco Espínola
Source: Food and Bioprocess Technology (article, 2025-12-06)
Field: Chemistry — Organic Chemistry

Box–Behnken Design to Maximize Extraction and Minority Compound Content of Picual Variety Olive Oils Abstract This work analysed the combined influence of fruit ripeness and key technological variables—malaxation time, talc dosage, and crusher grid size—on different responses of extra virgin olive oil (EVOO) obtained from Picual olives. Box-Behnken experimental designs were used for four maturity indices (MI 1.8 to 4.7), enabling the assessment of both main effects and interactions among factors. The results revealed consistent group-level trends: extraction efficiency increased with ripeness; phenolic content and antioxidant capacity peaked at intermediate ripening stages; and volatile compounds were most abundant at early maturity, optimising under short malaxation times for the last group. Significant interactions were observed between crusher grid size and malaxation time for the phenolic content, revealing that the optimal extraction strategy depends on a balance between mechanical rupture and enzymatic exposure. At higher MI, gentle crushing combined with short malaxation helps preserve them, whereas at early maturity, more intense crushing and longer malaxation favour maximal phenolic release. A key novelty of this work lies in the identification of compounds exhibiting behaviour that deviates from the general group trends. For instance, oleocanthal reached its maximum concentration at an early stage of maturity and under longer malaxation times. These compound-specific responses, together with statistically significant interactions among factors, underscore the utility of factorial experimental designs in uncovering complex response patterns. This approach offers valuable insights for optimizing EVOO production to enhance both nutritional and sensory quality attributes. Ripeness ; Extraction (chemistry) ; Ripening ; Maturity (psychological) ; Sorting ; Factorial experiment Edible Oils Quality and Analysis ; Nuts composition and effects ; Food Chemistry and Fat Analysis