jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: G.K. Mukusheva | Nurizat N. Toigambekova | Victor A. Savelyev | Аndrei I. Khlebnikov | Liubov G. Burova | Sofiia D. Afanaseva | О. А. Нуркенов | А.S. Kishkentayeva | Aikerim S. Olzhabayeva | Yu. V. Gatilov | Роза Б. Сейдахметова | А. Н. Евстропов | Elvira E. Shults
Source: Molecules (article, 2025-11-10)
Field: Chemistry — Organic Chemistry

Synthesis, Antibacterial Properties and Molecular Docking Studies of Nitrogen Substituted 9-(((4X-But-2-ynyloxy)methyl)-1,2,3-triazolyl)–Cinchona Alkaloid Conjugates The year 2024 marked the 80th anniversary of Woodward's total synthesis of quinine. Quinine is a natural alkaloid from the bark of the cinchona tree that has been used for years as an antimalarial drug. The antibacterial effect of quinine salts has also been regarded. With this in mind, a series of original 9-deoxycinchone alkaloid derivatives bearing a dialkylamino- or heterocyclic moiety at the 4 position of the 9-(((4-X-but-2-ynyloxy)methyl)-1,2,3-triazolyl)-substituent was synthesized. The copper-catalyzed three-component A<sup>3</sup>-coupling reaction of 9-(((4-prop-2-ynyloxy)methyl)-1,2,3-triazolyl)- substituted cinchona alkaloid derivatives with secondary amines and formaldehyde was the main route of synthesis. The present study attempted to examine the antibacterial properties of 9-substituted 9-desoxyquinine-derived compounds and their antibacterial activity against pathogenic bacterial strains, e.g., <i>Staphylococcus aureus</i>, <i>Bacillus subtillis</i>, <i>Bacillus cereus</i>, and <i>Escherichia coli</i>. The difference in the antibacterial activity profile of diastereoisomeric 9-(((4-X-but-2-ynyloxy)methyl)-1,2,3-triazolyl)-substituted derivatives of cinchona alkaloids indicated the importance of the nature of nitrogen substituents in the molecules. In a concentration-dependent pattern, (9<i>R</i>)- and (9<i>S</i>)- (((4-asocan-1yl)-but-2-ynyl-oxy)methyl)-1,2,3-triazolyl)-substituted compounds demonstrated considerable biofilm-inhibitory efficacy against the <i>S. aureus</i> bacterial strain. A detailed study of the molecular interactions with the targeted protein MurB was performed using docking simulations, and the obtained results are quite promising. Alkaloid ; Cinchona ; Moiety ; Antibacterial activity ; Cinchona Alkaloids ; Quinine ; Docking (animal) ; Conjugate Click Chemistry and Applications ; Synthesis and biological activity ; Synthesis and bioactivity of alkaloids
Authors: Sema Özalp | Sedef Şişmanoğlu | Ümit Tayfun | Carmen‐Mihaela Popescu | Fazilat B. Kairliyeva | Yasin Kanbur
Source: SPE Polymers (article, 2025-07-01)
Field: Materials Science — Polymers and Plastics

Evaluation of the Mechanical and Physical Behaviors of Flax Fiber‐Reinforced Polybutylene Succinate Biodegradable Composites in Packaging Applications ABSTRACT Applying surface modification routes to natural fibers is a practical option for solving the incompatibility problem in polymeric composites. This study aimed to improve the properties of biodegradable and environmentally friendly polybutylene succinate (PBS) composites involving flax fiber (FF) with unmodified, alkalization, and silanization surface modification applied at 20 wt%. The surface modifications were successfully characterized by FTIR and SEM. The composites were prepared using a twin‐screw extruder followed by injection molding. The mechanical, thermal, thermo‐mechanical, wear, water absorption, biodegradation, and morphological properties were evaluated. The incorporation of FF improved the mechanical and thermal performance of PBS, while the surface modifications further increased the fiber‐matrix adhesion. In particular, the silanized FF provided water resistance due to the hydrophobic nature of siloxane and exhibited the lowest biodegradation rate under fungal exposure. In the case of silanized FF, a 5.4% improvement in tensile strength and nearly 3% of water absorption capacity were reached. Based on these outcomes, the silanized FF‐filled PBS composite was suitable for packaging applications where biodegradable, water‐resistant, and mechanically strong materials are required. Polybutylene succinate ; Materials science ; Absorption of water ; Composite material ; Silanization ; Biodegradation ; Ultimate tensile strength ; Natural fiber ; Biocomposite ; Fiber ; Surface modification ; Composite number ; Fourier transform infrared spectroscopy ; Chemical engineering ; Chemistry ; Organic chemistry Natural Fiber Reinforced Composites ; biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging
Authors: Laura-Bianca Paşca | Yuanbin Liu | Andy S. Anker | Ludmilla Steier | Volker L. Deringer
Source: Journal of Materials Chemistry A (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Machine-learning-driven modelling of amorphous and polycrystalline BaZrS<sub>3</sub> We present a bespoke machine-learned interatomic potential (MLIP) model for the emerging solar-cell material BaZrS 3 . This potential can be used to simulate both the amorphous precursor and the polycrystalline material with complex grain boundaries. Crystallite ; Amorphous solid ; Materials science ; Crystallography ; Metallurgy ; Chemistry Machine Learning in Materials Science ; Phase-change materials and chalcogenides ; Advanced Thermoelectric Materials and Devices
Authors: Stefano Falletta | Jennifer Coulter | Joel B. Varley | Daniel Åberg | Babak Sadigh | Boris Kozinsky | Alfredo Pasquarello
Source: Research Square (preprint, 2025-12-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Equivalence of charged and neutral density functional formulations for correcting the many-body self-interaction of polarons Polaron ; Density functional theory ; Electron ; Equivalence (formal languages) ; Charge (physics) ; Charge density ; Electric charge Ga2O3 and related materials ; Electronic and Structural Properties of Oxides ; Copper-based nanomaterials and applications
Authors: Rachchanon Yodrach | Purita Rattanabundan | Pimprapa Chaijak
Source: Journal of Degraded and Mining Lands Management (article, 2025-06-30)
Field: Chemistry — Inorganic Chemistry

Simultaneous electricity and bacterial nanocellulose (BNC) production from mature coconut water (MCW) waste Mature coconut water (MCW) is a by-product of various coconut industries. It is produced in large quantities annually. If untreated, this waste can pollute groundwater systems upon discharge. In this study, MCW was used as a low-cost medium for bacterial nanocellulose (BNC) production. The effects of exogenous carbon and nitrogen sources were studied under static conditions. Suitable conditions were then selected for use in a microbial fuel cell (MFC) to generate electrical energy from BNC fermentation. Subsequently, the BNC was immobilized with silver nanoparticles (AgNPs) and used against the pathogenic bacteria Escherichia coli and Staphylococcus aureus. The results showed that the system generated maximum current density (CD) and power density (PD) of 54.250 ± 0.180 mA/m² and 5.886 ± 0.039 mW/m², respectively. The AgNPs-immobilized BNC film effectively inhibited the growth of both Gram-negative E. coli and Gram-positive S. aureus with inhibition zones measuring 26.0 ± 0.3 mm and 30.1 ± 0.2 mm, respectively. This study provides new insights into producing electrical energy during BNC synthesis fermentation. Nanocellulose ; Pulp and paper industry ; Wastewater ; Waste management ; Production (economics) ; Electricity ; Environmental science ; Chemistry ; Cellulose ; Environmental engineering ; Engineering ; Biochemistry Coconut Research and Applications ; Microbial Fuel Cells and Bioremediation ; Innovations in Aquaponics and Hydroponics Systems
Authors: Jacob Jeffries | Bochuan Sun | Enrique Martinez
Source: Computational Materials Science (article, 2025-11-07)
Field: Materials Science — Materials Chemistry

A generalized and adaptable tensor-contraction-based cluster expansion formalism for multicomponent solids Density functional theory (DFT)-based simulations of materials have first-principles accuracy, but are very computationally expensive. For simulating various properties of multi-component alloys, the cluster expansion (CE) technique has served as the standard workaround to improve computational efficiency. However, the standard CE technique is difficult to extend to exotic and/or low-symmetry lattices, often implemented via iteration over particular cluster types, which must be enumerated per lattice structure. In this work, we introduce the tensor cluster expansion (TCE), implemented in the open-source code tce-lib, which maps correlation functions to mixed tensor contractions, eliminating the need to iterate over cluster types and additionally making the calculation of correlation functions well-suited for massively parallel architectures like GPUs. We show that local interaction energies are an immediate consequence of the TCE formalism, yielding nearly O ( 1 ) energy difference calculations. We then use this formalism to fit CE models for the TaW and CoNiCrFeMn systems, and use these models to respectively compute the enthalpy of mixing curve and Cowley short-range order parameters, showing excellent agreement with ground truth data. • We introduce a tensor cluster expansion (TCE) effective Hamiltonian for multicomponent solids. • The TCE is generalizable to any periodic lattice, as well as vectorial properties like stress. • Local energies are a direct consequence of the TCE, yielding more efficient Monte Carlo simulations. • Pipelines for training and deploying TCE models are implemented in the open-source code tce-lib. • tce-lib is then used to train and deploy TCE models for TaW and CoNiCrFeMn, in excellent agreement with ground truth data. Cluster expansion ; Coupled cluster ; Monte Carlo method ; Hamiltonian (control theory) ; Cluster (spacecraft) ; Tensor (intrinsic definition) ; Formalism (music) ; Massively parallel ; Thermal expansion Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Quantum many-body systems
Authors: Touqeer Ahmad Raza | Muhammad Kamran | Subhash Shah | Muhammad Bashir
Source: Surfaces (article, 2025-06-19)
Field: Materials Science — Materials Chemistry

Wettability’s Challenge to High-Voltage Insulators: Polyurethane as Preventive Coating The failure of a porcelain insulator on a transmission line is a crucial cause of power supply interruptions, leading to poor reliability and revenue loss. The insulator’s performance is adversely affected by environmental contaminants, and wettability intensifies this adverse effect by developing a conductive path along the insulator’s surface, leading to premature flashover and insulator failure. This work aims to analyze the response of the electric field distribution and current density using the finite element method (FEM) under different wettability conditions. Discrete water droplets were placed along the surface, and the contact angle was varied to represent different levels of surface hydrophobicity. Abrupt rises and spikes were observed on the plots for the electric field and current density distribution, indicating distortion; however, the distortion kept on decreasing with the increase in the contact angle. Overall, the average stress followed a declining pattern, where the values of the electric field were reduced from 2.588 to 2.412 kV/cm, and current the density was reduced from 0.187 to 0.068 nA/cm2 for an increase in the contact angle from 60° to 140°. Simulation results advocate for hydrophobic insulator surfaces. Therefore, a proper coating is necessary to enrich hydrophobicity and mitigate the adversity of wettability. Polyurethane, due to its excellent hydrophobic and insulating properties, offers a potential coating. Flashover voltage tests have been performed for the coated insulator under dry and wet conditions, where the flashover voltage improved from 79.14 kV to 82.04 kV and 48.4 kV to 53.8 kV, respectively, which supports the simulations’ outcomes. Materials science ; Insulator (electricity) ; Wetting ; Composite material ; Contact angle ; Coating ; Electric field ; Arc flash ; Voltage ; High voltage ; Finite element method ; Forensic engineering ; Electrical engineering ; Structural engineering ; Engineering High voltage insulation and dielectric phenomena ; Aerosol Filtration and Electrostatic Precipitation ; Thermal Analysis in Power Transmission
Authors: Marco Antonio Pérez-Castillo | Rubén Caro‐Briones | Mariangely López-González | Gabriela Martínez‐Mejía | M. Corea | Lazaro Ruiz-Virgen
Source:  (article, 2025-11-25)
Field: Materials Science — Biomaterials

Solubility-Driven Prediction of Electrospun Nanofibers’ Diameters via Generalized Linear Models Electrospinning is a versatile technique for producing polymer nanofibers whose morphology strongly influences their properties. This work developed predictive and inferential models for fiber diameter based on solution and process parameters. Polymer–solvent compatibility was described through cohesive energy-based solubility parameters such as Hansen and Flory–Huggins ( χ ). Twenty Generalized Linear Models (GLMs) were trained using both the raw response (Y) and its natural logarithm (ln Y) under Gaussian, Gamma, and Inverse Gaussian distributions with different link functions. Models using ln Y showed better goodness-of-fit, with the Gamma distribution and identity link performing best. The final model, optimized via AIC-forward selection, achieved RMSE = 0.5862, Corr2 = 0.7803, and MAPE = 0.0775. The Flory–Huggins parameter and solution concentration were identified as the most influential predictors, providing a reliable framework for controlling nanofiber diameter in electrospinning processes. Electrospinning ; Nanofiber ; Generalized linear model ; Inverse ; Logarithm ; Compatibility (geochemistry) ; Inverse problem Electrospun Nanofibers in Biomedical Applications ; Machine Learning in Materials Science ; Advanced Sensor and Energy Harvesting Materials
Authors: Burak Kuzu | Aybek Yiğit | Fuat Karakuş
Source: Ankara Universitesi Eczacilik Fakultesi Dergisi (article, 2025-01-13)
Field: Chemistry — Organic Chemistry

DESIGN, SYNTHESIS, AND EVALUATION OF ANTIBACTERIAL POTENTIAL OF HYDRAZONE-TETHERED PYRAZOLE-THIAZOLE DERIVATIVES Objective: This study includes the investigation of the antimicrobial potential of a series of compounds designed by hybridization of thiazole, hydrazone and pyrazole systems identified as antimicrobial moieties in the literature. The aim was to filter the designed compounds with drugability parameters, synthesize the selected compounds and test their antibacterial potential in silico and in vitro. Material and Method: The drugability properties of synthesized compounds were determined by online scanners and the potential effects of selected compounds on E. coli and S. aureus strains were determined by disk diffusion method. Also, Autodock 4.2 software was used to determine the inhibitory potential of compounds against the dihydrofolate reductase (DHFR) enzyme. Result and Discussion: In our study, among the newly designed hydrazone-linked pyrazole-thiazole compounds, the compounds determined according to their drugability parameters (17a-c) were synthesized with high efficiency. Among the compounds tested for antibacterial activity, Compound 17c formed a zone diameter of 8 mm against E. coli strain and 9 mm against S. aureus strain at a concentration of 80 μg/ml. Also, compound 17c formed a zone diameter of 7 mm against E. coli strain and 8 mm against S. aureus strain at a concentration of 40 μg/ml. Furthermore, the ADMET profiles of the presented compounds indicate that they may have suitable drugability parameters as potential antibacterial agents. Hydrazone ; Thiazole ; Pyrazole ; Pyrazolone ; Dihydrofolate reductase ; Chemistry ; Antibacterial activity ; Antimicrobial ; AutoDock ; Combinatorial chemistry ; Minimum inhibitory concentration ; Pyrazolones ; Strain (injury) ; Stereochemistry ; In silico ; Organic chemistry ; Enzyme ; Biochemistry ; Bacteria ; Biology Synthesis and biological activity ; Computational Drug Discovery Methods ; Click Chemistry and Applications
Authors: Shengnan Min | Jianing Yue | Jiachao Ji | Mengru Shi | Mai Xu | Shun Yao | Yuanlong Shao
Source: National Science Open (article, 2025-10-16)
Field: Materials Science — Materials Chemistry

Artificial intelligence reforges intelligent fibers Intelligent fibers serve as versatile functional interfaces facilitating bidirectional human-environment interaction and constitute foundational elements for next-generation wearable computing/human interaction systems. These intelligent fibers and wearables exhibit multifunctional capabilities, including perception or response to external stimuli, energy harvesting/storage, microclimate regulation, information transmission, and expansive multifunctionality [1][2][3]. The design of intelligent fibers entails complex multiscale parameter coupling, spanning from nanoscale building block feature to macrostructure optimized for wearable applications. The intricate multiscale composition-structure-property relationship, sensitive dependence of the fabrication parameters and unpredictable performance optimization in varied application scenarios, exceed the management and decoupling capability of conventional data systems, computational resources, and modeling approaches. Artificial intelligence (AI) provides essential methodologies for addressing these multi-scenario and cross-scale complexities, enabling a compelling synergy. For instance, intelligent fiber could serve as AI-driven terminals for signal acquisition and processing, while conversely, AI-accelerated algorithm and modeling could accelerate the cross scale structural design of intelligent fibers. This dual role necessitates a paradigm shift toward AI for Science (AI4S) frameworks in fiber materials research [4], driving concerted efforts to integrate AI throughout the material design and discovery pipeline. Figure 1 schematically illustrates this multiscale design paradigm and the AI-empowered workflow for intelligent fibrous materials. Workflow ; Wearable computer ; Wearable technology ; Intelligent decision support system ; Flexibility (engineering) ; Multiscale modeling ; Bridging (networking) ; Expansive ; Signal processing Machine Learning in Materials Science ; Advanced Cellulose Research Studies ; Engineering and Materials Science Studies
Authors: Bruno C. Amaral | Andrew R. M. Michael | Nicholas I. Brodie | D. Alex Crowder | Kristen H. Eiriksson | David C. Schriemer
Source: Nature Communications (article, 2025-11-06)
Field: Chemistry — Organic Chemistry

Click-linking: a cell-compatible protein crosslinking method based on click chemistry Crosslinking mass spectrometry (XL-MS) has the potential to map the human interactome at high resolution and with high fidelity, replacing indirect, error-prone sampling methods such as affinity pulldown MS. However, the sampling depth of XL-MS remains stubbornly low. We present a crosslinking strategy that splits the crosslinking reaction into two sequential and orthogonal coupling events. The method involves pre-stabilizing the spatial proteome with a fixation protocol inspired by immunofluorescence imaging, followed by a stepwise process that begins with extensively labeling surface-accessible lysines in the cell with N-hydroxysuccinimide (NHS)-modified click reagents. We show that a subsequent copper-catalyzed azide-alkyne cycloaddition (CuAAC) reaction of the installed precursors generates crosslinks at levels approaching 30% of the total signal, as demonstrated by a subtractive approach. The method generates no detectable side reactions or obvious distortions of the spatial proteome. Protein-protein interactions (PPIs) are detected at levels approximately 20 times higher than a conventional DSS-based method, outperforming even enrichable crosslinkers. Interactome ; Click chemistry ; Mass spectrometry ; Cycloaddition ; Proteome ; Subtractive color ; Sampling (signal processing) Click Chemistry and Applications ; Biotin and Related Studies ; Advanced Proteomics Techniques and Applications
Authors: Zijie Wu | Yufan Yang | Jie Hao | Constantinos Soutis
Source: Frontiers of Chemical Science and Engineering (article, 2025-11-25)
Field: Materials Science — Materials Chemistry

Optimization and integration of polymer composites manufacturing powered by artificial intelligence Abstract Polymer composite materials, known for their high specific strength and stiffness, are gradually attracting wider attention in the context of product weight reduction and environmental protection with embedded functionality (smart composites). This article provides practical examples and discusses future development trends of polymer composites fabrication, offering feasible ideas and methods for future economically viable engineering applications, where artificial intelligence can be used as an optimization tool. Context (archaeology) ; Product (mathematics) ; Applications of artificial intelligence ; Composite number ; New product development Machine Learning in Materials Science ; Engineering and Materials Science Studies ; Advanced Sensor and Energy Harvesting Materials
Authors: Janak Kishore | Tharaka Srinatha Dunuwila | V.K. Bupesh Raja | Stanley Abraham Louis | Lokesh Kumar Boopathy | D. Saravanan | Mzia G. Zhvania | Manoj Gupta
Source: Bioengineering (article, 2025-09-18)
Field: Materials Science — Materials Chemistry

Characterization of La2O3 Nanoparticles and Their Effects on Bacteria, Vero and MG63 Cells, and Zebrafish Development This study reports, for the first time, lanthanum oxide (La<sub>2</sub>O<sub>3</sub>) nanoparticles (NPs) that simultaneously suppress osteosarcoma MG63 cell proliferation and promote normal Vero cell viability, a dual effect not previously documented for La<sub>2</sub>O<sub>3</sub> or similar metal oxide NPs. Physico-chemical characterization revealed a unique needle-like morphology, cubic crystallinity, and dispersion stability in DMSO without acidic dispersants, properties that can influence cellular uptake, ROS modulation, and biocompatibility. Comprehensive characterization (fluorescence spectroscopy, particle size/zeta potential, Raman, XRD, TGA, ATR-FTIR, and TEM) confirmed structural stability and surface chemistry relevant to biological interactions.La<sub>2</sub>O<sub>3</sub> NPs exhibited broad-spectrum antibacterial activity (Gram-positive <i>Streptococcus pyogenes</i>, <i>Bacillus cereus</i>; Gram-negative <i>Escherichia coli</i>, <i>Pseudomonas aeruginosa</i>) and strong enzymatic/non-enzymatic antioxidant capacity, supporting potential use in implant coatings and infection control. MTT assays demonstrated dose-dependent cytotoxicity in MG63 cells, with enhanced proliferation in Vero cells. In zebrafish embryos, developmental toxicity assays yielded an LC<sub>50</sub> of 2.6 mg/mL higher (less toxic) than values reported for Ag NPs (~0.3-1 mg/mL) with normal development at lower concentrations and dose-dependent malformations (e.g., impaired somite formation and skeletal deformities) at higher doses. Collectively, these findings position La<sub>2</sub>O<sub>3</sub> NPs as a multifunctional platform for oncology and regenerative medicine, uniquely combining selective anticancer activity, normal cell support, antimicrobial and antioxidant functions, and a defined developmental safety margin. Vero cell ; Cytotoxicity ; Zebrafish ; Cell growth ; Antioxidant ; MTT assay ; Toxicity ; Nanoparticle Nanoparticles: synthesis and applications ; Bone Tissue Engineering Materials ; Graphene and Nanomaterials Applications