jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Norshafidah Binti Abu Shafian
Source: Progress in Computers and Learning (article, 2025-07-24)
Field: Chemistry — Physical and Theoretical Chemistry

MolEdu: Empowering Chemistry Education with Open-Source Cheminformatics for Molecular Drawing Understanding molecular structures is a fundamental aspect of learning chemistry, as it forms the basis for grasping concepts such as functional groups, stereochemistry, and chemical reactivity. Traditional teaching tools often rely on static textbook images or proprietary software that may limit user accessibility and interaction. Many users, particularly beginners, may struggle with drawing complex molecules or interpreting structural representations without guided support. To address this challenge, this research introduces MolEdu, an open-source educational application that enables users to input chemical formulas or SMILES strings and receive immediate visual feedback in both two-dimensional (2D) and three-dimensional (3D) formats. The purpose of this study is to evaluate the effectiveness of MolEdu in supporting molecular visualization and conceptual understanding in chemistry education. The application automatically retrieves molecular data, generates the corresponding structural representation, and displays key molecular properties such as IUPAC name, molecular formula, and molecular weight. Through the integration of interactive visualization and automated chemical analysis, users can explore molecular geometry without the need to manually sketch structures. The results indicate that MolEdu enhances user engagement, improves accuracy in interpreting molecular structures, and supports inquiry-based learning. Additionally, MolEdu provides a scalable, accessible, and interactive platform that empowers users to explore and understand chemical structures, promoting a deeper appreciation for molecular science in educational contexts. Cheminformatics ; Open source ; Chemistry education ; Chemistry ; Computer science ; Data science ; World Wide Web ; Computational biology ; Computational chemistry ; Epistemology ; Biology ; Software ; Programming language ; Philosophy Various Chemistry Research Topics ; Genetics, Bioinformatics, and Biomedical Research ; Chemistry and Chemical Engineering
Authors: Sepideh Gharehyakheh | Changiz Karami | Sadaf Pirouzi
Source: Research Square (preprint, 2025-11-10)
Field: Materials Science — Materials Chemistry

Sensitive Fluorescence Detection of Metronidazole Residues in Traditional Dairy Products Using Green-Synthesized Carbon Quantum Dots from Rosa canina: Combining Experimental Design and Machine Learning for Food Safety Detection limit ; Repeatability ; Fluorescence ; Carbon quantum dots ; Quenching (fluorescence) ; Reproducibility ; Quantum dot ; Linear range Carbon and Quantum Dots Applications ; Melamine detection and toxicity ; Electrochemical sensors and biosensors
Authors: Patrick Langlois | Chavdar Chilev | Farida Lamari
Source: Preprints.org (preprint, 2025-12-12)
Field: Materials Science — Materials Chemistry

Reassessed Ability of Carbon-Based Physisorbing Materials to Keep Pace with Evolving Practical Targets for Hydrogen Storage This study provides a comprehensive overview of research and advancements on carbon materials with regard to practical targets for hydrogen storage in terms of gravimetric and volumetric capacities. For the sake of clarity, only the most relevant references on hydrogen storage by adsorption are presented, although the study was conducted in the same exhaustive manner as the one initially carried out by Anne C. Dillon and Michael J. Heben [Appl. Phys. A 2001, 72, 133–142] with a particular emphasis on emerging technologies and potential applications in various sectors, and focusing on the importance of carbon-based materials with high specific surface areas and porous structures optimised to maximise adsorption — including at high pressure —, while primarily limiting references herein to experimentally validated results. It therefore offers insights into the porous materials as well as the methodologies — including a fully comprehensive and so far proven highly transferable intermolecular hydrogen model combining van-der-Waals's and Coulomb's forces — used to improve hydrogen solid storage efficiency. Limiting ; Hydrogen storage ; Hydrogen ; Adsorption ; Carbon fibers ; Gravimetric analysis Hydrogen Storage and Materials ; Covalent Organic Framework Applications ; Mesoporous Materials and Catalysis
Authors: Ziyu Liu | Zhaofan He | Huimin Liu | Qian Wang | Jin Liang | Zhen Yu | Ruizhe Xing | Jie Kong
Source: Journal of Advanced Ceramics (article, 2025-11-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Hierarchical SiBCNFe composite ceramics enabling broadband electromagnetic wave absorption and corrosion resistance Electromagnetic wave (EMW) absorbers with broadband attenuation and long-term stability are important for applications in marine environments. Dielectric ceramics excel in thermal and chemical resistance but offer limited impedance matching, whereas magnetic materials provide strong absorption yet degrade rapidly due to corrosion. Herein, we present an engineering approach for polymer-derived ceramics that utilizes ferric crosslinking to integrate both magnetic functionality and hierarchical structure within a single system. By reacting iron (III) acetylacetonate with Si-H groups in polyborosilazane, the uniformly distributed ferric polymer network is formed. Subsequent pyrolysis drives carbon nanotube growth and Fe<sub>x</sub>Si<sub>y</sub> phase formation, yielding a distinctive hierarchical “mushroom-like” structure composed of SiBCN matrices, carbon nanotube stems, and carbon-encapsulated Fe<sub>x</sub>Si<sub>y</sub> caps. This structure promotes EMW absorption via magneto-dielectric synergy, rich interfaces, and multiple scattering, while carbon-encapsulated Fe<sub>x</sub>Si<sub>y</sub> in the SiBCN matrix provides corrosion resistance. The effective absorption bandwidth (EAB, defined as reflection loss less than -10 dB) of h-SiBCNFe reaches up to 8.16 GHz, while also exhibits a corrosion potential (<em>E</em><sub>corr</sub>) of 0.033 V and an ultralow corrosion current (<em>I</em><sub>corr</sub>) of 0.63 μA·cm<sup>-2</sup>. These features highlight a new design strategy for developing advanced EMW absorbers tailored for marine applications. Corrosion ; Reflection loss ; Ceramic ; Absorption (acoustics) ; Dielectric loss ; Carbon nanotube ; Composite number ; Dielectric ; Attenuation Electromagnetic wave absorption materials ; Magnetic Properties and Synthesis of Ferrites ; Aluminum Alloys Composites Properties
Authors: Jotypriya Sarkar | Sachin M. B. Gautham | Fariyad Ali | Mithun Madhusudanan | Harshit Yadav | Anindya Datta | Tarak K. Patra | Sivasurender Chandran | Mithun Chowdhury
Source: ChemRxiv (preprint, 2025-01-24)
Field: Materials Science — Polymers and Plastics

Nanotetrapods Promote Polymer Flow Through Confinement Induced Packing Frustration Processing ultra-high molecular weight polymers presents significant experimental challenges due to their high viscosity, which requires elevated shear rates and consequently increases energy demands. Here, we explored the role of the geometry of nanoparticles – spheres, rods, and tetrapods – in controlling the effective viscosity of polymer nanocomposites. Intriguingly, our combined experiments and molecular dynamics simulations reveal a significant decrease in the viscosity of composites with tetrapod nanoparticles, without compromising mechanical or thermal integrity. On the other hand, the composites with spherical particles and rods exhibit an increase in its viscosity at the same level of loading. We show that the inner curvatures of the tetrapods impose strong physical confinement introducing an entropic cost for polymers to access this space. The inaccessible volume creates polymer packing frustration around tetrapod surfaces, which, in turn, increases their mobility and decreases the overall viscosity of the composite. Nanotetrapods prove to be effective flow promoters while preserving good dispersion within a polymer melt, offering significant potential for advanced polymer processing applications. Frustration ; Flow (mathematics) ; Materials science ; Nanotechnology ; Condensed matter physics ; Physics ; Mechanics Polymer crystallization and properties ; Polymer Foaming and Composites ; Rheology and Fluid Dynamics Studies
Authors: Hanlu Wang | Chang Liu | Man-Bo Li
Source: Chinese Science Bulletin (Chinese Version) (article, 2025-04-01)
Field: Materials Science — Materials Chemistry

Nitrogen-containing multidentate ligand-stabilized coin metal nanoclusters 金属团簇作为一种具有独特物理化学性质的纳米材料，在催化、光电、传感等领域具有重要的应用前景，特别是币金属（金、银、铜）团簇，由于其天然的稳定性和易于构筑的特性，成为研究的热点。有机配体在稳定金属核，调控团簇电性、位阻等方面发挥着重要作用，含氮配体通常被认为与软酸性的币金属作用较弱，难以稳定特定几何构型的币金属团簇。近年来，通过设计含氮多齿配体、调控氮原子电负性，研究者成功合成了一系列稳定性高、性质独特的含氮多齿配体稳定的币金属团簇，不仅丰富了金属团簇的结构类型，揭示了新的金属-配体作用机制，还开发了其在发光、催化等方面的应用。本文综述了含氮多齿配体在稳定币金属团簇方面的最新研究进展，从多个氮原子与金属直接作用稳定金属核、氮原子包含在多齿配体中但不与金属直接作用这两个视角，呈现这类团簇的特殊结构和有趣的性质。 Chemistry Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Magnetism in coordination complexes
Authors: Laraib Shafi | Asifa Akhtar | Sameera Shafi | S Nayer | Jaweria Sattar | Muhammad Asad | Shuanghu Wang | Chuxiao Shao | Naeem Akhtar | Saadat Majeed | Ayesha Younas
Source: Sensing and Bio-Sensing Research (article, 2025-08-01)
Field: Materials Science — Materials Chemistry

Sensing of creatinine on chlorophyll–cysteine capped cadmium selenium quantum dots conjugate as a creatinine-triggered quenching probe This work presents a chlorophyll-cysteine-capped cadmium selenide conjugate (Chl-Cys-CdSe) probe for the sensitive and selective detection of creatinine, a critical biomarker for renal dysfunction analysis. The study aims to address the need for precise and selective detection tools by enhancing the emission properties of cysteine-capped CdSe quantum dots through modification with chlorophyll. Characterization of material was conducted using fourier transform infrared spectroscopy, energy-dispersive X-ray spectroscopy, transmission electron microscopy, and X-ray diffraction. The results revealed that the Chl-Cys-CdSe conjugate exhibited a hexagonal morphology with an average particle size of 7–8 nm. The sensing mechanism relies on the fluorescence quenching of the Chl-Cys-CdSe QDs, which is most pronounced at pH 8, corresponding to optimal interactions with creatinine. The color changes in the paper strips were captured under UV light and quantified using ImageJ software to measure RGB intensity. The detection limits were determined through paper-based analysis, fluorescent, and UV–Visible spectrometric techniques. These results highlight the probe sensitivity and selectivity for creatinine detection. The Chl-Cys-CdSe conjugate-based probe represents a promising advancement in the field of renal health monitoring, offering a versatile and robust detection system that integrates fluorescent and colorimetric methods with advanced imaging techniques. This approach holds significant potential for clinical diagnostics and real-time health monitoring. • Water-dispersed chlorophyll-cysteine-capped CdSe QDs were synthesized for creatinine detection. • Chlorophyll was used to enhance emission and sensing properties. • The sensing mechanism was based upon quenching of emission and absorbance intensity upon addition of the analyte. • Chl-cysteine-capped CdSe QDs conjugate immobilized on a paper strip, which interacts with serum creatinine by changing color. • Analysis of creatinine concentration using smartphone RGB imaging. Creatinine ; Selenium ; Conjugate ; Cadmium ; Quenching (fluorescence) ; Cysteine ; Quantum dot ; Chemistry ; Materials science ; Fluorescence ; Nanotechnology ; Biochemistry ; Physics ; Mathematics ; Optics Quantum Dots Synthesis And Properties ; Nanocluster Synthesis and Applications ; Carbon and Quantum Dots Applications
Authors: Ninniri, Matteo | Podda, Marco | Bacciu, Davide
Source: ArXiv.org (preprint, 2025-06-06)
Field: Materials Science — Materials Chemistry

Graph Diffusion that can Insert and Delete Generative models of graphs based on discrete Denoising Diffusion Probabilistic Models (DDPMs) offer a principled approach to molecular generation by systematically removing structural noise through iterative atom and bond adjustments. However, existing formulations are fundamentally limited by their inability to adapt the graph size (that is, the number of atoms) during the diffusion process, severely restricting their effectiveness in conditional generation scenarios such as property-driven molecular design, where the targeted property often correlates with the molecular size. In this paper, we reformulate the noising and denoising processes to support monotonic insertion and deletion of nodes. The resulting model, which we call GrIDDD, dynamically grows or shrinks the chemical graph during generation. GrIDDD matches or exceeds the performance of existing graph diffusion models on molecular property targeting despite being trained on a more difficult problem. Furthermore, when applied to molecular optimization, GrIDDD exhibits competitive performance compared to specialized optimization models. This work paves the way for size-adaptive molecular generation with graph diffusion. Probabilistic logic ; Molecular graph ; Graph ; Monotonic function ; Noise reduction ; Property (philosophy) ; Noise (video) Machine Learning in Materials Science ; Advanced Graph Neural Networks ; Computational Drug Discovery Methods
Authors: Elisabetta Poeta | Estefanía Núñez-Carmona | Veronica Sberveglieri | A. Albert Bernal | Jesús Lozano | Ramiro Sánchez
Source: Preprints.org (preprint, 2025-11-19)
Field: Chemistry — Organic Chemistry

MOX Sensors for Authenticity Assessment and Adulteration Detection in Extra Virgin Olive Oil (EVOO) Food fraud, particularly in the olive oil sector, represents a pressing concern within the agri-food industry, with implications for consumer trust and product authenticity. Certified products like Protected Designation of Origin (PDO) extra virgin olive oil (EVOO) are premium products that undergo strict quality controls, must comply with specific production regulations, and generally have a higher market price. These characteristics make them particularly vulnerable to economically motivated adulteration. In this study, the adulteration of PDO EVOO with olive pomace oil and refined olive oil was investigated through a combined analytical approach. A traditional technique, gas chromatography–mass spectrometry with solid-phase micro-extraction detection (GC-MS SPME), was employed alongside an innovative method based on an electronic nose equipped with metal oxide semiconductor (MOX) sensors. GC-MS analysis enabled the identification of characteristic volatile compounds, providing a detailed chemical fingerprint of the different oil samples. Concurrently, the MOX sensor array successfully detected variations in the volatile profiles released by the adulterated oils, demonstrating its potential as a rapid and cost-effective screening tool. The complementary use of both techniques highlighted the reliability of MOX sensors in differentiating authentic PDO EVOO from adulterated samples and underscored their applicability in routine quality control and fraud prevention strategies. Pomace ; Olive oil ; Electronic nose ; MOX fuel ; Edible oil ; European union ; Product (mathematics) ; Wine Edible Oils Quality and Analysis ; Advanced Chemical Sensor Technologies ; Identification and Quantification in Food
Authors: Leila Emami | Ladan Baziyar | Al-Anood M. Al-Dies | Sara Sadeghian | Bi Bi Fatemeh Mirjalili | Zeinab Faghih | Sajad Khorasani | Leila Zamani | Soghra Khabnadideh
Source: BMC Chemistry (article, 2025-05-16)
Field: Chemistry — Organic Chemistry

Fe3O4@SiO2-SnCl4-promoted synthesis, cytotoxic evaluation, molecular docking, and MD simulation of some indenopyrido[2,3-d]pyrimidine derivatives In this study, an efficient and environmentally friendly method for the one-pot synthesis of indenopyrido[2,3-d]pyrimidine derivatives was developed using Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>-SnCl<sub>4</sub> nanoparticles as a catalyst. Indenopyrido[2,3-d]pyrimidines (4a-4j) were synthesized via three-component couplings of 6-amino-2-(methylthio)pyrimidin-4(3H)-one, 1,3-indanedione, and aldehydes in water as the solvent. In this reaction, Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>-SnCl<sub>4</sub> demonstrated a highly catalytic nature, an easy handling procedure, short reaction times, recyclability exploitation, and excellent yields. The cytotoxic activities of the synthesized indenopyrido[2,3-d] pyrimidines analogues were evaluated against three cancer cell lines; MCF-7 (breast carcinoma), A549 (lung non-small cell carcinoma), and SKOV3 (ovarian carcinoma) using MTT assay. Additionally, molecular docking studies and molecular dynamics (MD) simulation of the investigated compounds was performed to verify their binding modes toward EGFR kinase receptor as the possible targets. This analysis aimed to predict the antitumor mechanisms of the synthesized compounds. The binding free energy values of the compounds showed a satisfactory correlation with their cytotoxic activities. Pyrimidine ; Docking (animal) ; Chemistry ; Cytotoxic T cell ; Combinatorial chemistry ; Stereochemistry ; Biochemistry ; Medicine ; In vitro ; Veterinary medicine Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Balaji Wamanrao Matore | Anjali Murmu | Jagadish Singh | Partha Pratim Roy
Source: Medinformatics (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Combinatorial Design of Imidazole/Triazole Linked Aryl-Substituted Derivatives as CYP17 Inhibitors Exploring Hansch and Molecular Docking Approach Prostate cancer is an age-related most common cancer characterized by uncontrolled cell growth that develops in the walnut-sized prostate gland in men that potentially forms tumors and metastases to other parts of the body that are untreated. It is widely recognized that 80% of the prostate cancers are androgen-dependent. Thus, inhibition of CYP17 hydroxylase and lyase will stop the androgen synthesis and testosterone over production and ultimately help in treating prostate cancer. Heterocyclic scaffolds (especially imidazole and triazole) have great affinity and potency against the CYP17 hydroxylase and lyase. In this study, we developed a statistically robust and reliable predictive model using Hansch and topological parameters with a series of phenyl alkyl imidazole-based 17α-hydroxylase/17-20-lyase inhibitors. The promising scaffolds were optimized based on the mechanistic interpretations of substitutions, fragments, and branching, and a total of 3645 novel compounds were designed and screened over topological models to identify drug-like potential inhibitors. Molecular docking analysis depicted binding patterns, interaction energies, and a possible mechanism of inhibition of potential molecules. Finally, six potential hydroxylase and nine lyase inhibitors were reported based on the docking score and binding free energy. The novel 369 and 318 are the most promising designed candidates for prostate cancer treatment, while the compound 625 is a potential selective lyase inhibitor with 375-fold activity over the hydroxylase. The ADMET study states the compounds are drug-like and non-toxic. The findings of this study will definitely help the experimental researchers with a prior basis for the potential of novel, promising CYP-17 inhibitors of this class. Imidazole ; Docking (animal) ; Triazole ; Aryl ; Combinatorial chemistry ; Chemistry ; 1,2,3-Triazole ; Stereochemistry ; Organic chemistry ; Medicine Click Chemistry and Applications ; Synthesis and Biological Evaluation ; Synthesis and Reactions of Organic Compounds
Authors: Yuanhang Li
Source: Applied and Computational Engineering (article, 2025-09-09)
Field: Materials Science — Materials Chemistry

Plasma Surface Modification for Regulating Material Insulation Performance: Mechanism Diagnostics and Applications Protecting insulating materials from extreme environmental conditions to maintain their insulation performance, dielectric properties, and long-term durability is a critical challenge that researchers must address. This review examines the mechanisms and applications of plasma treatment technology in enhancing the insulation performance of materials. First, from a material performance perspective, the effects of plasma modification on key endurance characteristics—such as breakdown strength, flashover voltage, and contact angle—as well as various dielectric properties are analyzed. Second, the specific application outcomes of non-thermal plasma treatment technologies, including dielectric barrier discharge (DBD), corona discharge, microwave discharge, and radiofrequency (RF) discharge, are discussed in detail regarding their effectiveness in improving and enhancing the insulation and dielectric properties of insulators. Finally, a comprehensive assessment of recent research progress is provided. Arc flash ; Dielectric ; Plasma ; Surface modification ; Durability ; Dielectric strength ; Dielectric barrier discharge High voltage insulation and dielectric phenomena ; Advanced Sensor and Energy Harvesting Materials ; Ga2O3 and related materials
Authors: Hyun Kil Shin | Youngho Sihn
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Quantitative structure–activity relationship model to predict the stability constant of uranium coordination complexes for novel uranium adsorbent design A quantitative structure-activity relationship (QSAR) model for predicting the stability constant of uranium coordination complexes to accelerate the discovery of novel uranium adsorbents was developed and evaluated. Effective uranium adsorbents are crucial for mitigating environmental and health risks associated with uranium wastewater, an unavoidable byproduct of nuclear fuel production and power generation, as well as for sequestering uranium from seawater. QSAR modeling addresses the limitations of quantum mechanics calculations and offers a time- and cost-efficient computational approach for exploring vast chemical spaces. The QSAR model was built using a dataset of 108 uranium complexes, incorporating features such as physicochemical properties, coordination numbers of ligands, molecular charge, and the number of water molecules. Catboost regressor achieved an <i>R</i> <sup>2</sup> of 0.75 on the external test set after hyperparameter optimization. Applicability domain analysis was conducted to evaluate model predictive performance. The QSAR model predicts stability constants from the molecular composition alone and is a valuable tool for the efficient design of safer and more sustainable uranium adsorption materials, potentially improving uranium collection processes. Uranium ; Adsorption ; Quantitative structure–activity relationship ; Chemistry ; Constant (computer programming) ; Stability (learning theory) ; Materials science ; Physical chemistry ; Computer science ; Stereochemistry ; Metallurgy Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; Extraction and Separation Processes