jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mustapha El Hadjaoui | Morad Chemek | Ahmed Azaïd | Mohamed Ouabane | Mohamed Riad Fouad | Tahar Lakhlifi | Mohammed Bouachrine
Source: Current Chemistry Letters (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Molecular engineering of thieno[3,4-b]pyrazine-based materials: Toward organic photovoltaic applications: DFT and TD-DFT investigation Herein, we theoretically design four new π-conjugated thieno[3,4-b]pyrazine derivatives for organic solar cells (OSCs), denoted 2,3-di([2,2′:5′,2″:5″,2‴-quaterthiophen]-5-yl)-5,7-di(thiophen-2-yl)thieno[3,4-b]pyrazine, 2,3-bis(5'''-(4-fluorophenyl)-[2,2':5',2'':5'',2'''-quaterthiophen]-5-yl)-5,7-di(thiophen-2-yl)thieno[3,4-b]pyrazine, 2,3-bis(5'''-(4-methoxyphenyl)-[2,2':5',2'':5'',2'''-quaterthiophen]-5-yl)-5,7-di(thiophen-2-yl)thieno[3,4-b]pyrazine, and 2,3-bis(5'''-(9-methyl-9H-carbazol-2-yl)-[2,2':5',2'':5'',2'''-quaterthiophen]-5-yl)-5,7-di(thiophen-2-yl)thieno[3,4-b]pyrazine. The geometric, electronic, optical, photovoltaic, and nonlinear optical (NLO) properties of the investigated chemical structure were investigated using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) calculations at the B3LYP/6-31G(d,p) level. Structural changes on the chemical structure induce a narrow energy gap in the range (2.08 – 2.12 eV), and an enhancement of the absorption in the visible range (λmax = 682 – 688 nm). In addition, a low value of exciton binding energies is obtained (Eb = 0.28 – 0.31 eV). Analysis of the density of states (DOS), transition density matrix (TDM), electron localization function (ELF), and localized orbital locator (LOL) showed effective charge delocalization and donor-to-acceptor electron transfer. The photovoltaic performance was assessed using the open circuit voltage (Voc) obtained between Highest Occupied Molecular Orbital (HOMO) donor to Lowest Unoccupied Molecular Orbital (LUMO) acceptor levels and was found promising (Voc = 1.32 – 1.44 V). The large hyperpolarizability and high nonlinearity response of the NLO results also indicated the potential for these molecules to be used in various optoelectronic applications. Hyperpolarizability ; Density functional theory ; HOMO/LUMO ; Organic solar cell ; Molecular orbital ; Exciton ; Delocalized electron ; Band gap ; Molecule ; Acceptor Nonlinear Optical Materials Research ; Organic Electronics and Photovoltaics ; Organic Light-Emitting Diodes Research
Authors: Ali Akbar | Zahid Hussain | Farhan Sadiq | Sajjad Hussain | Imran Sadiq | Sadaf Naz | Samreen Saeed | Muhammad Shahbaz | Latif Ullah Khan | Saira Riaz | Shahzad Naseem
Source: Journal of Sol-Gel Science and Technology (article, 2026-03-13)
Field: Materials Science — Materials Chemistry

Insight into the local atomic structure, optical, magnetic, and electrical polarization properties of Eu³+-substituted R-type hexagonal ferrite The objective of the present study is to synthesize and investigate the local atomic structural, magnetic, electrical, and optical properties of Eu³+-substituted R-type hexagonal ferrite (Sr₁₋xEuxMn₂Fe₄O₁₁) with varying Eu concentrations (x = 0.0, 0.02, 0.06, and 0.1), using the sol–gel method. X-ray diffraction (XRD) patterns and X-ray absorption fine structure (XAFS) analysis confirmed the formation of a single-phase structure for all compositions. The incorporation of Eu³⁺ into the R-type hexaferrite influenced the structural parameters, with the positive slope of the Williamson–Hall (W–H) plot indicating the presence of tensile strain in the lattice. The magnetic characteristics of the synthesized samples were examined using a vibrating sample magnetometer (VSM), revealing a soft ferrimagnetic nature. The saturation magnetization was found to range from 5.22 to 2.21 emu/g, accompanied by an increase in coercivity from 274.54 to 283.35 Oe. Ferroelectric P–E (polarization–electric field) loops demonstrated a decrease in both saturation and remanent polarization upon Eu³⁺ substitution, indicating the lossy nature of the materials. UV–visible spectroscopy showed broad light absorption in the visible to near-infrared (700–1100 nm) range, suggesting potential applications in photothermal therapy (PTT). The optical band gap values were found to range from 3.22 to 3.40 eV. Furthermore, photoluminescence (PL) spectra exhibited broad emission from the ultraviolet (UV) to the infrared (IR) region, with the x = 0.06 composition presenting the most intense emission peak. Based on these characterizations, the synthesized materials show promise for use in clinical hyperthermia for cancer treatment and in optoelectronic applications. Polarization (electrochemistry) ; Ferrite (magnet) ; Hexagonal crystal system ; Electrical resistivity and conductivity ; Induced polarization Magnetic Properties and Synthesis of Ferrites ; Electromagnetic wave absorption materials ; Heusler alloys: electronic and magnetic properties
Authors: Norin Hafizah Rahim | Intan Suhada Azmi | Mohammad Aathif Addli | Norhusna Mohamad Nor | Jalil MOHD JUMAIN
Source: Journal of Polymers and the Environment (article, 2026-02-01)
Field: Materials Science — Polymers and Plastics

Polyol Through Synergistic Hydrolysis and Alcoholysis in the In Situ Peracid Epoxidation of Palm Stearin This study explores the use of palm stearin as a natural, renewable substances as alternatives to petroleum-based raw materials for synthesizing polyols. Palm oil-based polyols enhance polyurethane properties and reduce environmental impact, making them suitable for sustainable applications in automotive interiors, furniture, and insulation materials. During polyol synthesis, water and alcohol act as nucleophilic reagents that are typically used individually. Conversely, this study employs a novel approach to enhance the polyol yield through synergistic hydrolysis and alcoholysis via in situ peracid epoxidation of palm stearin. The epoxidation of palm stearin reaction involves introducing an oxygen atom to form an epoxide, followed by ring opening with nucleophiles which lead to the formation of polyol palm stearin. The optimal conditions for synthesis polyol with a maximum hydroxyl value of 189 mg KOH/g: (1) an alcohol to palm stearin molar ratio of 2:1, (2) a water to palm stearin molar ratio of 1.5:1, and (3) a mixing time of 1 h. In the FTIR analysis, the polyol shows a broad OH stretching band around 3450 cm⁻¹, indicating the presence of hydroxyl groups. In kinetic modelling, there was a significant alignment between the simulation and experimental results, confirming the model’s reliability. The model’s predictive accuracy, with an R² value of 0.952, indicates a strong correlation between experimental and simulated data. Palm stearin ; Polyol ; Hydrolysis ; Alcohol ; Yield (engineering) ; Transesterification ; Polyurethane ; Palm Polymer composites and self-healing ; Polymer Science and PVC ; Lignin and Wood Chemistry
Authors: Ali İhsan Çelik | Ufuk Tunç | Ali Durmuş | Ercan Karaköse | Fatih Özkan Alkurt | Muharrem Karaaslan
Source: Scientific Reports (article, 2026-02-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electromagnetic shielding performance and mechanical properties of vermiculite-based lightweight geopolymer mortars In recent years, the widespread use of electronic devices has led to an increase in electromagnetic pollution, which causes electromagnetic interference and reduces the performance of systems. Furthermore, increasing electromagnetic pollution can pose serious risks to human health. This study investigates the development of vermiculite-reinforced lightweight geopolymer composites for protection against electromagnetic pollution. The composites were produced using F-class fly ash and vermiculite in varying proportions between 0 and 100%, along with 10-13 M NaOH solutions. The electromagnetic performance of the 160 × 140 × 40 mm tablet samples is evaluated by measuring S<sub>11</sub>, S<sub>21</sub>, and shielding effectiveness (SE) for 3-40 GHz frequency bands, 16 GHz and 32 GHz used as representative points for cross-property plots. While electromagnetic SE was characterized across the broad 3-40 GHz band, the frequencies of 16 GHz and 32 GHz are selected as representative points for detailed cross-property analysis and surface plotting to illustrate the interaction between mechanical and electromagnetic performance. All mixtures showed good impedance matching with reflection values below - 10 dB. SE results show that V25-M12, V50-M12, and V100-M12 mixtures, especially in the Ka band, provided high electromagnetic attenuation by exhibiting resonance peaks above 50 dB. The increase in vermiculite content reduced the bulk density by 8-17% due to its porous structure. Higher molarities (especially 13 M) created a looser microstructure. The highest mechanical flexural strength (8.9 MPa) is obtained with 25% vermiculite and 11 M solution, while the highest compressive strength (30-32 MPa) is obtained with the vermiculite-free control sample. Taguchi analysis showed that the combination of 25% vermiculite and 11-13 M NaOH provided the most balanced mechanical and electromagnetic performance. Vermiculite ; Electromagnetic shielding ; Electromagnetic radiation ; Attenuation ; Electromagnetic interference ; Flexural strength ; Microwave ; Fly ash ; Compressive strength ; Porosity Electromagnetic wave absorption materials ; Occupational and environmental lung diseases ; Natural Fiber Reinforced Composites
Authors: Hebat-Allah S. Tohamy
Source: Gels (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Novel Garlic Carbon Dot-Incorporated Starch Whey Protein Emulsion Gel for Apple Spoilage Sensing This study presents the development of a smart packaging material utilizing garlic-derived nitrogen-doped carbon dots (CDs) integrated into a whey protein-starch (WP-S) emulsion. The research aimed to create a real-time, non-invasive biosensor capable of detecting microbial spoilage. The synthesized CDs demonstrated strong pH-sensitive photoluminescence, exhibiting distinct changes in CIE coordinates and fluorescence intensity in response to varying pH values. The WP-S-CDs emulsion was tested against <i>E. coli</i>, <i>S. aureus</i>, and <i>C. albicans</i>. The results showed that the composite film provided a clear colorimetric shift and fluorescence quenching, both of which are directly correlated with microbial metabolic activity. The physical and electronic properties of the composite were investigated to understand the sensing mechanism. Scanning electron microscopy (SEM) of the dried film revealed that the WP-S-CDs system formed a more porous structure with larger pore sizes (3.63-8.18 µm) compared to the control WP-S film (1.62-6.52 µm), which facilitated the rapid diffusion of microbial metabolites. Additionally, density functional theory (DFT) calculations demonstrated that the incorporation of CDs significantly enhanced the composite's electronic properties by reducing its band gap and increasing its dipole moment, thereby heightening its reactivity and sensitivity to spoilage byproducts. In a practical application on apples, the WP-S-CDs coating produced a visible red spot, confirming its function as a dynamic sensor. The material also showed a dual-action antimicrobial effect, synergistically inhibiting <i>C. albicans</i> while exhibiting an antagonistic effect against bacteria. These findings validate the potential of the WP-S-CDs emulsion as a powerful, multi-faceted intelligent packaging system for food quality monitoring. Food spoilage ; Active packaging ; Whey protein ; Emulsion ; Whey protein isolate ; Scanning electron microscope ; Fluorescence ; Food packaging Carbon and Quantum Dots Applications ; Electrochemical sensors and biosensors ; Advanced Nanomaterials in Catalysis
Authors: Yanping Zhang | Hong Xi | Dongyuan Qin | Ping Cao | Shuo Yang | Jing Yin | Tianliang Li | Lili Ding
Source: RSC Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Construction of a nanozyme composite drug delivery system based on columbianadin for inflammatory bowel disease therapy Inflammatory bowel disease (IBD) is characterized by chronic gastrointestinal inflammation driven by oxidative stress and immune dysregulation. This study develops a novel oral nanozyme composite drug delivery system (MXene/CBN@GelMA, MCG) designed for targeted therapy of IBD. The composite integrates antioxidative MXene nanosheets and anti-inflammatory columbianadin (CBN) into a gelatin methacryloyl (GelMA) hydrogel, enabling targeted delivery and therapy. MCG efficiently scavenges reactive oxygen species (ROS) and generates oxygen (O<sub>2</sub>) through a superoxide dismutase (SOD)-catalase (CAT) cascade reaction, thereby alleviating oxidative stress and mitigating hypoxia in the inflamed tissues. In a dextran sulfate sodium (DSS)-induced IBD model, MCG treatment significantly reduced disease activity, restored colon length, preserved mucosal integrity, and suppressed pro-inflammatory pathways. Transcriptomic analysis revealed that MCG reversed IBD-associated gene expression dysregulation and modulated immune-related pathways. The system demonstrated high biocompatibility and effective targeting, providing a synergistic therapeutic strategy for IBD through antioxidative and anti-inflammatory mechanisms. Inflammatory bowel disease ; Oxidative stress ; Immune system ; Drug delivery ; Reactive oxygen species ; Inflammation ; Superoxide dismutase ; Proinflammatory cytokine Advanced Nanomaterials in Catalysis ; MXene and MAX Phase Materials ; Nanoplatforms for cancer theranostics
Authors: Yizhang Luo | Ziying Zhang | Jiachen Zuo | Libo Zhang
Source: Polymers (article, 2026-01-27)
Field: Materials Science — Biomaterials

Research Progress in Chitin/Chitosan-Based Biomass Adhesives: Extraction Processes, Composite and Chemical Modification Traditional fossil-based adhesives, hindered by issues such as formaldehyde emission, dependence on fossil resources, and poor biodegradability, struggle to meet the global demand for low-carbon green development. Biomass-based adhesives have thus emerged as a core alternative. Among them, chitin/chitosan derived from biomass waste such as shrimp and crab shells demonstrates significant potential in the adhesive field due to its renewability, controllable structure, biocompatibility, and inherent antibacterial properties. However, mainstream biomass adhesives like soy protein and starch adhesives suffer from poor water resistance and insufficient wet adhesion strength. Pure chitin/chitosan-based adhesive systems also exhibit low wet strength retention. Furthermore, the overall development faces challenges including high extraction costs, insufficient performance synergy, poor industrial compatibility, and a lack of standardized systems. This review follows the framework of "resource-extraction-modification-performance-application-challenges" to systematically summarize relevant research progress. It clarifies the molecular structure and intrinsic advantages of chitin/chitosan, outlines extraction processes such as acid/alkali and enzymatic methods, and characterization techniques including FT-IR and XRD. The review focuses on analyzing modification strategies such as composite modification, chemical modification, biomineralization, and biomimetic design, and verifies the application potential of these adhesives in wood processing, biomedicine, paper-based packaging, and other fields. Research indicates that chitin/chitosan-based adhesives provide an effective pathway for the green transformation of the adhesive industry. Future efforts should concentrate on developing green extraction processes, designing multifunctional integrated systems, and achieving full resource utilization of biomass. Additionally, establishing comprehensive standardized systems and promoting the translation of laboratory research into industrial applications are crucial to driving the industry's green transition. Adhesive ; Biomass (ecology) ; Extraction (chemistry) ; Chemical industry ; Composite number ; Green chemistry ; Surface modification Nanocomposite Films for Food Packaging ; Lignin and Wood Chemistry ; Polymer composites and self-healing
Authors: Yuting Song | Sicheng Fan | Zerui Yan | Dafu Tang | Xiang Gao | Jiawei Guo | Yunlong Zhao | Qiulong Wei
Source: Nano-Micro Letters (article, 2026-01-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Integrated Performance Metrics of Porous Carbon Toward Practical Supercapacitor Devices The scientific communities in both academia and industry are devoted to increasing energy density of supercapacitor devices, including investigating the relationship between carbon structure and capacitance of various activated carbon (AC) materials. However, most reported capacitance values are measured solely at the material level, which are difficult to directly translate into achievable energy densities for practical supercapacitor devices. In this work, we assemble supercapacitor pouch cells to reveal the insight relationships between the capacitance and porosity of AC materials and the optimal amount of electrolyte at the device level. Concurrently, a guidance on the required amount of electrolyte is provided, indicating that both the specific capacitance and porosity of AC materials collectively determine the energy density of a practical device (E<sub>device</sub>). Furthermore, we develop a computational E-tool for directly predicting E<sub>device</sub> at an early stage of material-level electrochemical testing. Finally, we propose a new descriptor (η) that incorporates both the capacitance and porosity parameters of AC materials, which displays a linear relationship with E<sub>device</sub>. This study provides a reliable E-tool and η for accelerating the development of advanced charge storage mechanisms and carbon materials for practical supercapacitor devices. Supercapacitor ; Capacitance ; Porosity ; Electrolyte ; Energy storage ; Carbon fibers ; Specific energy ; Energy density Supercapacitor Materials and Fabrication ; Aerogels and thermal insulation ; Machine Learning in Materials Science
Authors: Lukas Reicht | Lukas Legenstein | Sandro Wieser | Egbert Zojer
Source: npj Computational Materials (article, 2026-02-18)
Field: Materials Science — Materials Chemistry

Analysing heat transport in crystalline polymers in real and reciprocal space Heat transport can be modelled with a variety of approaches in real space (using molecular dynamics) or in reciprocal space (using the Boltzmann transport equation). Employing two conceptually different approaches of each type, we study heat transport in crystalline polyethylene and polythiophene. We find that consistent results can be obtained when using highly efficient and accurate machine-learned potentials, provided that the physical intricacies of the considered materials and methods are correctly accounted for. For polythiophene, this turns out to be comparably straightforward, whereas for polyethylene, we find that the inclusion of higher-order anharmonicities is crucial to avoid a massive overestimation of the thermal conductivity. The responsible long-lived phonons are found at relatively high frequencies between 11 THz and 16 THz. This complicates the use of classical statistics in all molecular-dynamics-based approaches. Space (punctuation) ; Reciprocal ; Boltzmann constant ; Reciprocal lattice ; Phonon ; Thermal ; Polymer ; Variety (cybernetics) Thermal properties of materials ; Thermography and Photoacoustic Techniques ; Thermoelastic and Magnetoelastic Phenomena
Authors: Max Großmann | Marc Thieme | Malte Grunert | Erich Runge
Source: npj Computational Materials (article, 2026-01-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Many-body perturbation theory vs. density functional theory: a systematic benchmark for band gaps of solids Abstract We benchmark many-body perturbation theory against density functional theory (DFT) for the band gaps of solids. We systematically compare four G W variants— G 0 W 0 using the Godby-Needs plasmon-pole approximation ( G 0 W 0 -PPA), full-frequency quasiparticle G 0 W 0 (QP G 0 W 0 ), full-frequency quasiparticle self-consistent G W (QS G W ), and QS G W augmented with vertex corrections in W (QS $$G\hat{W}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mi>G</mml:mi> <mml:mover> <mml:mrow> <mml:mi>W</mml:mi> </mml:mrow> <mml:mrow> <mml:mo>̂</mml:mo> </mml:mrow> </mml:mover> </mml:mrow> </mml:math> )—against the currently best-performing and popular density functionals mBJ and HSE06. Our results show that G 0 W 0 -PPA calculations offer only a marginal accuracy gain over the best DFT methods, however, at a higher cost. Replacing the PPA with a full-frequency integration of the dielectric screening improves the predictions dramatically, almost matching the accuracy of the QS $$G\hat{W}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mi>G</mml:mi> <mml:mover> <mml:mrow> <mml:mi>W</mml:mi> </mml:mrow> <mml:mrow> <mml:mo>̂</mml:mo> </mml:mrow> </mml:mover> </mml:mrow> </mml:math> . The QS G W removes starting-point bias, but systematically overestimates experimental gaps by about 15%. Adding vertex corrections to the screened Coulomb interaction, i.e., performing a QS $$G\hat{W}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mi>G</mml:mi> <mml:mover> <mml:mrow> <mml:mi>W</mml:mi> </mml:mrow> <mml:mrow> <mml:mo>̂</mml:mo> </mml:mrow> </mml:mover> </mml:mrow> </mml:math> calculation, eliminates the overestimation, producing band gaps that are so accurate that they even reliably flag questionable experimental measurements. Perturbation theory (quantum mechanics) ; Quasiparticle ; Vertex (graph theory) ; Density functional theory ; Benchmark (surveying) ; Perturbation (astronomy) ; Coulomb Crystal Structures and Properties ; Machine Learning in Materials Science ; Advanced Chemical Physics Studies
Authors: Subham Preetam
Source: Discover Sensors (article, 2026-02-08)
Field: Materials Science — Materials Chemistry

Quantum biosensors and organ-on-a-chip systems: a converging frontier for real-time biomedical insight The convergence of quantum sensing and organ-on-a-chip (OoC) technologies represents an untapped frontier in biomedical diagnostics and personalised medicine. This Perspective argues that quantum biosensors such as nitrogen-vacancy (NV) centres in diamond and quantum dots offer transformative capabilities for in situ, real-time monitoring within physiologically relevant microfluidic platforms. We outline the conceptual framework for integrating these technologies, highlight emerging proof-of-concept demonstrations, and identify the engineering, biological, and translational hurdles that must be overcome. We propose a roadmap toward hybrid quantum OoC systems capable of redefining preclinical testing, adaptive therapeutics, and systems biology. Quantum dot ; Frontier ; Transformative learning ; Perspective (graphical) ; Quantum technology ; Quantum sensor Diamond and Carbon-based Materials Research ; 3D Printing in Biomedical Research ; Analytical Chemistry and Sensors