jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhongjun Jiang | Tianxiang Dai | Shuwei Guo | Md Soyaib Hossain Sohag | Yixuan Shao | Chenkai Mao | Andrea Alù | Jun Fan | You Zhou
Source: Nano Letters (article, 2026-03-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Freeform Mode-Engineered Metasurfaces Nanophotonic technologies inherently rely on tailoring light-matter interactions through the excitation and interference of deeply confined optical resonances. However, existing concepts in optical mode engineering remain heuristic and are challenging to extend toward complex and multifunctional resonant phenomena. We introduce an inverse design framework that optimizes near-field distributions, ideally suited to tailoring Mie-type modes within dielectric nanophotonic structures, and we demonstrate its application to the discovery of new classes of nonlocal metasurfaces. We show that freeform nonlocal metasurfaces supporting accidental bound states in the continuum can be readily optimized for tailored illumination conditions, modal properties, and quality factors. We further generalize the framework to higher-order and multifunctional mode engineering and experimentally demonstrate freeform planar nonlocal multiwavelength and chiral metasurfaces. Our versatile framework for freeform mode engineering has applications in broad high-quality-factor nanophotonic platforms relevant to sensing, nonlinear optics, optomechanics, and quantum information processing. Nanophotonics ; Planar ; Modal ; Heuristic ; Dielectric ; Interference (communication) ; Inverse ; Nonlinear system Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Acoustic Wave Phenomena Research
Authors: Shashi Dagar | Vishwas Chaudhri | Jaya Parkash Yadav | Rashmi Pundeer | Anurag Prakash Sunda
Source: Discover Chemistry. (article, 2026-01-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Molecular analysis of vibrational and structural characteristics in bi-thiazole derivatives Thiazole and bi-thiazole-based compounds’ vital role in broad-spectrum biological activities attracts immeasurable research interest to investigate their molecular characteristics. This work aims to explore the molecular insights of bi-thiazole compound ethyl 2’-(4-methoxyphenyl)-4’-methyl-2-phenyl-[4,5’-bithizole]-5-carboxylate (EMPB) and its methyl, methoxy and chloro derivatives such as EMTB, EMB, ECMB. B3LYP hybrid functional at the 6-31+G(d,p) basis set level theory implemented to get molecular geometry features, charge density distribution and insights into physicochemical properties. IR spectral signatures obtained from optimised geometry through frequency calculation were mapped with their IR spectra from experiments. The key interaction sites were analysed through electrostatic potential maps, and reaction parameters were evaluated using thermochemical properties. Frontier molecular orbitals were assessed to get the reactivity descriptor of these bi-thiazole derivatives. Molecular orbital ; Density functional theory ; Basis set ; Reactivity (psychology) ; Molecular geometry ; Molecule ; Charge density ; Work (physics) ; Charge (physics) Nonlinear Optical Materials Research ; Synthesis and biological activity ; Structural and Chemical Analysis of Organic and Inorganic Compounds
Authors: Abigail Bibiana Pinheiro | Soumik Saha | Madhuri Madduri | U. K. Guha Roy | Lakshmi Sudhir Menon | Sumit Biswas | Amrita Chatterjee | Mainak Banerjee
Source: RSC Medicinal Chemistry (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Microwave-assisted single-step synthesis of cyclic and acyclic β-aminosulfones and evaluation of their antifungal activity targeting CYP51 The alarming rise of drug resistance has created an urgent need for novel antifungal agents. On the other hand, growing environmental concerns necessitate the development of sustainable alternatives to conventional synthetic methods for active pharmaceutical ingredients (APIs). β-Aminosulfones represent a potent yet underexplored functionality in biologically active compounds. In this work, a series of β-aminosulfone derivatives, designed as potential antifungal agents, were synthesized <i>via</i> a one-step, reagent-free, catalyst-free double aza-Michael addition of 2-aminobenzothiazoles, biogenic amines, or aromatic amines with different vinyl sulfones. The reactions were carried out in water under microwave irradiation (150 °C, 10 min), affording β-aminosulfones in excellent yields by simple filtration, without the need for further work-up or purification. This cost-effective process makes the production cost comparable to raw materials (<i>e.g.</i>, compound 3d at $3.43 per g). Molecular docking, performed using the Glide module of the Schrödinger suite, revealed potential inhibitory activity against the fungal target CYP51 (PDB ID: 5V5Z), with reasonably good docking scores ranging from -5.69 to -8.25 kcal mol<sup>-1</sup> for benzothiazole derivatives and -5.73 to -7.05 kcal mol<sup>-1</sup> for biogenic amines. <i>In silico</i> ADMET profiling of selected compounds indicated promising drug-like attributes, satisfying Lipinski's rule. β-Aminosulfones were screened for their <i>in vitro</i> antifungal activity against various <i>Candida</i> species, and they exhibited MIC values ranging from 16 to 64 μg mL<sup>-1</sup>. Notably, one compound (3d, 0.051 μM) showed comparable potency to fluconazole (0.052 μM) against <i>Candida glabrata</i>. Through ergosterol depletion assays, the mechanism of antifungal activity could be linked to the CYP51 inhibition pathway. Although these compounds exhibited moderate docking scores against 1KZN for antibacterial activity (-3.96 to -5.63 kcal mol<sup>-1</sup>), the spot test revealed insignificant inhibition. Cytotoxicity studies with selected molecules revealed that these aza-sulfones are non-toxic to human cells, encouraging further studies with β-aminosulfone scaffolds. Benzothiazole ; Ergosterol ; Antifungal ; Fluconazole ; Potency ; Drug ; Active site ; Docking (animal) ; Drug discovery Sulfur-Based Synthesis Techniques ; Microwave-Assisted Synthesis and Applications ; Organic and Inorganic Chemical Reactions
Authors: Meng He | Yanmei Lin | Yujia Huang | Xiuxing Ma | Yuanqiang Guo | Yuliang Ke | Huazhen Lai | Zhaopeng Wang | Zhanhua Chen | Xiaofang Zhang | Hangyu Dai | Mengna Feng | Yunhui Fang | Xiaopeng Xiong
Source: Molecules (article, 2026-01-22)
Field: Materials Science — Biomaterials

Preparation and Characterization of Carboxymethyl Hydroxypropyl Cellulose Carboxymethyl hydroxypropyl cellulose (CMHPC) combines the advantages of both carboxymethyl and hydroxypropyl substitutions, exhibiting superior solubility, viscosity characteristics, and enhanced salt tolerance compared to carboxymethyl cellulose (CMC). This study presents an optimized synthesis route for CMHPC through homogeneous hydroxypropylation of CMC under alkaline conditions. The effects of key reaction parameters, including propylene oxide amount and reaction time, on the structure and resulting properties were systematically investigated. The resulting CMHPC were comprehensively characterized using FTIR, solid state <sup>13</sup>C NMR, and scanning electron microscopy (SEM), etc., confirming the successful hydroxypropyl group incorporation and morphological changes. In our findings, the suitable concentrations for NaOH and CMC were 5% and 4%, respectively, which could balance the yield and solution fluidity. CMHPC exhibited a much faster dissolution speed (3-5 min) than that of CMC (>30 min), indicating markedly enhanced hydrophilicity and solubility. Moreover, CMHPC also exhibited improved salt and acidity tolerance due to the steric hindrance of hydroxypropyl groups. CMHPC was also used to modify recycled coarse aggregate (RCA), and the results indicated that CMHPC could enhance the surface compactness and structural integrity of RCA. Moreover, CMHPC effectively improved the water resistance of RCA by constructing a physical barrier and optimizing the pore structure of the aggregate. This research provides valuable insights into the fabrication of modified cellulose ethers in homogeneous systems and offers a practical pathway for producing high-value cellulose derivatives with tailored properties, particularly for potential construction applications. Carboxymethyl cellulose ; Hydroxypropyl cellulose ; Cellulose ; Dissolution ; Propylene oxide ; Steric effects ; Yield (engineering) ; Scanning electron microscope ; Salt (chemistry) Advanced Cellulose Research Studies ; Hydrogels: synthesis, properties, applications ; Membrane Separation Technologies
Authors: P. J. Sajil Kumar | Gunasowmiya Velsamy | Velu Manikandan | Duraisamy Elango | Sundarraj Rajamanikanan | Jeyaraman Jeyakanthan
Source: ChemistrySelect (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Biogenic Synthesis of Blue Luminescent Carbon Quantum Dots From <i>Gymnema sylvestre</i> for Anticancer Studies ABSTRACT In this study, we report the sustainable synthesis of blue luminescent carbon quantum dots (CQDs) derived from Gymnema sylvestre (GS) using a one‐step microwave‐assisted hydrothermal method. The GS–CQDs exhibit significant blue fluorescence, characterized by UV–visible and fluorescence spectroscopy. The optical properties reveal absorption peaks at 267 and 314 nm and fluorescence emission at 415 nm when excited at 320 nm. Structural analysis through x‐ray diffraction (XRD) and Fourier transform infrared (FTIR) spectroscopy confirms the amorphous nature of the CQDs and the presence of functional groups essential for fluorescence and stability. High‐resolution transmission electron microscopy (HR‐TEM) shows that the GS–CQDs are spherical, monodispersed, and have an average particle size of 8 ± 2.6 nm. The zeta potential measurement indicates a negative surface charge of −12.2 ± 5.61 mV, attributed to hydroxyl, carbonyl, and carboxyl groups. Notably, the GS–CQDs demonstrate promising anticancer activity against breast cancer cells (MDA‐MB‐231), suggesting their potential as effective therapeutic agents. This sustainable approach not only provides a cost‐effective method for CQD production but also highlights the potential of plant‐derived quantum dots in biomedical applications. Quantum dot ; Fluorescence ; Luminescence ; Zeta potential ; Fourier transform infrared spectroscopy ; Excited state ; Transmission electron microscopy ; Photoluminescence ; Carbon fibers ; Absorption (acoustics) Carbon and Quantum Dots Applications ; Quantum Dots Synthesis And Properties ; Nanocluster Synthesis and Applications
Authors: Shamsuddin Ahmad | Md. Mahfoozul Haque | Zaheer Abbas | Shahzad Maqsood Khan
Source: Nanosystems Physics Chemistry Mathematics (article, 2026-01-06)
Field: Materials Science — Materials Chemistry

Defective aluminum nitride monolayer as electrode material for supercapacitor applications: a DFT study This paper analyzes the quantum capacitance properties of aluminum nitride nanosheets (AlNNS) with defects focusing on their potential use in supercapacitors. We validated the structural stability of the primitive cell through cohesive energy calculations and phonon spectrum analysis. Our findings indicate that monolayers containing aluminum (Al), nitrogen (N), or with Al–N deficiencies exhibit p-type/n-type or wide bandgap semiconducting state. Calculations of defect formation energy indicate that N-deficient AlNNS is the least favorable option. The presence of under-coordinated atoms near the defect leads to the emergence of new impurity state in the forbidden energy bad gap region. This prompted us for a detailed examination of their quantum capacitance, which is heavily influenced by the density of states around the Fermi energy. Our study reveals that Al-deficient AlNNS achieves a maximum quantum capacitance ( C QMax ) of 690 µ F/cm 2 in the positively biased region, making it a suitable candidate for anodic material in supercapacitor applications. In comparison, the nitrogen-deficient AlNNS reaches a C QMax of 313 µ F/cm 2 and a maximum surface charge capacity ( Q Max ) of −91 µ C/cm2 , highlighting its potential as a cathodic material. The Al-N-deficient AlNNS shows intermediate behavior with prominent quantum capacitance peaks in both biased regions, offering additional flexibility for potential applications. Supercapacitor ; Quantum capacitance ; Capacitance ; Nitride ; Band gap ; Electrode ; Monolayer ; Quantum dot ; Fermi level Boron and Carbon Nanomaterials Research ; MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication
Authors: Nor Munirah Rohaizad | Suzylawati Ismail | Siew Chun Low
Source: Malaysian Journal of Fundamental and Applied Sciences (article, 2026-02-27)
Field: Chemistry — Analytical Chemistry

Molecular Recognition in Imprinted Polymers for Selective Ibuprofen Adsorption: Influence of Monomer Selection and Monomer to Crosslinker Ratios A computational study was conducted to simulate the pre-polymerization process of molecularly imprinted polymer (MIP) targeting ibuprofen (IBP), an extensively used non-steroidal anti-inflammatory drug. The study aimed to identify the most suitable functional monomer for IBP imprinting, evaluating the interactions of 2-vinyl pyridine (2VP), and methacrylic acid (MAA) with the IBP template molecule. Computational results indicated that MAA showed stronger hydrogen bonding and more favorable interactions with IBP compared to 2VP, making it a superior polymer for imprinting. Non-covalent imprinting was used to synthesize MIPs via the precipitation polymerization method. The synthesis was conducted by varying the key parameters, including the functional monomer types (2VP and MAA) and the molar ratio of template to functional monomers to crosslinker (1:4:20, 1:4:30 and 1:4:40). The resulting polymers, MIP-MAA and MIP-2VP, were characterized using fourier infra-red spectroscopy (FTIR) and field emission electron microscopy (FESEM). Binding efficiency was evaluated through batch rebinding assays. The results revealed that MIP-MAA exhibited significantly higher binding capacities and imprinting factors compared to MIP-2VP. Among the compositions tested, the MIP-MAA prepared with a 1:4:30 (MIP-MAA C30) demonstrated the best adsorption performance and the highest affinity toward IBP. This study emphasizes the potential of MIP-MAA as an efficient adsorbent for the selective extraction of IBP from environmental matrices, offering a promising solution for mitigating pharmaceutical pollution. Molecularly imprinted polymer ; Methacrylic acid ; Monomer ; Precipitation polymerization ; Adsorption ; Polymer ; Molecular recognition ; Molecular imprinting Analytical chemistry methods development ; Pharmaceutical and Antibiotic Environmental Impacts ; Analytical Chemistry and Chromatography
Authors: Wei Liu | Yuanyuan Zheng | Yuanyuan Cui | Dan Li | Qinqin Yuan | Kun Wang | Lin Cheng
Source: RSC Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

DFT study of atmospheric characteristics of CF <sub>3</sub> SO <sub>2</sub> F: the fungibility of the insulation gas of SF <sub>6</sub> Due to the significant greenhouse effect of SF<sub>6</sub>, CF<sub>3</sub>SO<sub>2</sub>F has emerged as a potential alternative that meets the requirements for insulation gases in high-voltage electrical equipment. Herein, the atmospheric lifetime and global warming potential (GWP) of CF<sub>3</sub>SO<sub>2</sub>F were evaluated based on its interactions with hydroxide radicals (·OH) using theoretical calculations. By employing the Monte Carlo method, we constructed molecular structures of SF<sub>6</sub>-H<sub>2</sub>O and CF<sub>3</sub>SO<sub>2</sub>F-H<sub>2</sub>O as mixed-gas systems to simulate the dissociation of these insulation gases under atmospheric conditions. The adversative efficiency (RE) of CF<sub>3</sub>SO<sub>2</sub>F was determined to be 0.177 W (m<sup>2</sup> ppbv)<sup>-1</sup>, with an atmospheric lifetime of 52.02 years and a GWP of 4320. The reactive models, developed using density functional theory (DFT) and Car-Parrinello molecular dynamics (CPMD), not only enable the determination of the dissociation pathway in the atmosphere, but also provide detailed insights into the interactions with ·OH based on the overall dynamic behaviour. Dissociation (chemistry) ; Global-warming potential ; Density functional theory ; Radical ; Atmospheric pressure ; Atmospheric chemistry ; Greenhouse gas ; Molecular dynamics High voltage insulation and dielectric phenomena ; Atmospheric chemistry and aerosols ; Power Transformer Diagnostics and Insulation
Authors: Seunghyeon Lee | Thao Nguyen | Darby J. Luscher | Saryu J. Fensin | John S. Carpenter | Hansohl Cho
Source: International Journal of Plasticity (article, 2026-03-01)
Field: Materials Science — Materials Chemistry

Bayesian inference and uncertainty quantification for modeling of body-centered-cubic single crystals Uncertainty quantification ; Plasticity ; Bayesian inference ; Calibration ; Shock (circulatory) ; Sensitivity (control systems) ; Crystal plasticity ; Probabilistic logic ; Deformation (meteorology) High-Velocity Impact and Material Behavior ; High-pressure geophysics and materials ; Microstructure and mechanical properties
Authors: Matěj Buzgo | Baturalp Yalcinkaya | Miroslav Doupnik | Radmila Žižková | Viktorie Rockova | Kristyna Vrbova | Michaela Sobotková | Alena Milcová | Anezka Vimrova | Michal Šíma | P. Rossner | Jamie E. Godfrey | Pedro Ferreira Costa | Amir Fahmi | Viraj P. Nirwan | Thomas Martinez | Eva Filová
Source: Polymers (article, 2026-01-30)
Field: Materials Science — Biomaterials

Hyperbranched Polymer Dendrimers Embedded in Electrospun Nanofibers for Safe and Sustainable Antibacterial Filtration Materials The global crisis concerning multidrug-resistant microorganisms necessitates the development of innovative antimicrobial strategies that avoid conventional antibiotics and overcome the toxicity and environmental persistence associated with traditional metal-based biocides. This work aims to develop safe and sustainable antibacterial filtration materials by integrating cationic hyperbranched polymer dendrimers (HBP) into electrospun nanofibers. Cationic HBPs were successfully embedded into recycled polyamide 6 nanofibers using industrial needleless electrospinning. Filtration efficiency, assessed against a 0.3 µm paraffin oil aerosol according to EN 149:2001, consistently exceeded 99.8%, meeting and surpassing the FFP3 classification threshold while maintaining low air resistance. The HBP-functionalized nanofibers exhibited pronounced contact-active antibacterial activity against <i>Staphylococcus aureus</i> and <i>Escherichia coli</i>. Quantitative plate count assays confirmed viability reductions of up to 74.1% after 2 h of co-incubation. Crucially, the absence of inhibition zones in agar diffusion tests confirmed that the active polymer was stably embedded within the nanofiber matrix and did not leach. Comprehensive toxicological tests, including cell line and 3D human skin and airway tissue models, confirmed the material's safety for both dermal and respiratory contact. This study presents a scalable, metal-free, and environmentally responsible next-generation filtration system that combines high mechanical efficiency with active antimicrobial functionality. Nanofiber ; Filtration (mathematics) ; Polymer ; Antimicrobial ; Dendrimer ; Membrane ; Cationic polymerization Electrospun Nanofibers in Biomedical Applications ; Antimicrobial agents and applications ; Dendrimers and Hyperbranched Polymers
Authors: Jinying Yan | Tianyu Lan | Liwu Zu | Shaobo Dong | S. Liu | Binghua Hou | Jifa Liu | Xiaochen Bao | Ping Zhang | Jiaxing Xie
Source: ChemistrySelect (article, 2026-02-01)
Field: Materials Science — Polymers and Plastics

Performance and Application Research of Waste Tire Rubber in Novel Composite Materials ABSTRACT As global vehicle ownership continues to grow, the environmental problems posed by waste tires of complex composition and structure are becoming increasingly acute. Landfills, piles and incineration of waste tires are no longer permitted due to legal, environmental and economic impact considerations. Therefore, some technologies can be applied to recycle waste tires into cost‐effective and high‐value products. This paper focuses on the pretreatment methods, interfacial modification strategies and their effects on the mechanical properties, thermal stability, dynamic properties and other functionalities of composites made of waste tire rubber (WTR) and natural rubber (NR), synthetic rubber (SR), thermoplastic resins, thermosetting resins, wood‐plastic materials and biomass materials. The study shows that through physical, chemical and mechanical modification and other means can significantly improve the compatibility of waste rubber powder and matrix, optimize the composite material performance, expand its application prospects in construction, transportation, electronics, environmental protection and other fields, to achieve the waste tire resourcefulness and high value utilization to provide important technical support. Natural rubber ; Incineration ; Compatibility (geochemistry) ; Thermosetting polymer ; Waste material ; Municipal solid waste ; Environmental pollution Polymer Nanocomposites and Properties ; Natural Fiber Reinforced Composites ; Polymer Science and PVC
Authors: Zhenhua Wei | Long Wang | Zhifeng Liu | Yipeng Zhou
Source: Journal of Analytical Science & Technology (article, 2026-02-24)
Field: Chemistry — Inorganic Chemistry

Prediction of extraction uranium concentration and optimization of injection acid concentration using a CNN–GRU–attention model in in-situ uranium leaching Abstract To improve the accuracy of uranium concentration prediction and the scientific regulation of acid injection concentration in In-situ leaching uranium mining, this study proposes a deep learning model that integrates Convolutional Neural Networks (CNN), Gated Recurrent Units (GRU), and an attention mechanism (CNN–GRU–Attention). The proposed model leverages selected key features as inputs, integrating the local feature extraction capabilities of CNNs, the temporal sequence modeling strengths of GRUs, and the critical information enhancement provided by the attention mechanism to dynamically forecast trends in extraction uranium concentration. Experimental results show that the proposed model achieves a mean absolute error (MAE) of 0.0543, a mean squared error (MSE) of 0.0315, and a coefficient of determination ( $$\hbox {R}^{2}$$ ) of 0.915 on the test set, outperforming LSTM, CNN–LSTM, and Transformer models, particularly in sections with abrupt concentration changes. Ablation experiments further confirm the significant contributions of the CNN and attention modules to model performance. Single-variable simulation analysis based on the model reveals that uranium concentration exhibits a “rise-then-stabilize” pattern with increasing acid injection concentration. The optimal acid injection concentrations under different residual uranium reserves are determined as 11.69 g/L, 10.85 g/L, 11.41 g/L, and 10.99 g/L, respectively, achieving production optimization while balancing leaching efficiency and cost. Uranium ; Residual ; Leaching (pedology) ; Convolutional neural network ; Feature extraction ; Mean squared error ; Artificial neural network ; Transformer Radioactive element chemistry and processing ; Metal Extraction and Bioleaching ; Extraction and Separation Processes