jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Alessia Agata Corallo | Carlotta Noli | Antonella Brizzi | Marco Paolino | Claudia Mugnaini | Federico Corelli
Source: International Journal of Molecular Sciences (article, 2026-01-06)
Field: Materials Science — Materials Chemistry

Light-Controlled Modulation of the Endocannabinoid System: Photoswitchable Ligands for Cannabinoid and TRPV1 Receptors Photopharmacology is an emerging field in medicinal chemistry that seeks to control the pharmacological effects of target compounds using light. This approach addresses challenges such as limited receptor selectivity by enabling precise spatiotemporal control of therapeutic effects. The light-responsiveness is a central molecular feature used in photopharmacology to modulate the activity of various biological systems, including the endocannabinoid system (ECS). Although the ECS plays a well-established role in the treatment of neurodegeneration, inflammation, and pain, targeting its receptors is challenging due to side effects resulting from receptor activation or inactivation and the incomplete selectivity of available ligands. In this review, we present a comprehensive analysis of the most important ECS photoagonists and photoantagonists, highlighting how this photopharmacological approach overcomes traditional limitations of therapeutic targeting and reduces off-target effects. Endocannabinoid system ; Cannabinoid receptor ; TRPV1 ; Functional selectivity ; Receptor ; Cannabinoid ; G protein-coupled receptor Photochromic and Fluorescence Chemistry ; Cannabis and Cannabinoid Research ; Luminescence and Fluorescent Materials
Authors: Marzieh Abdollahi | A. Jafari | Akbar Abdi Saray
Source: Scientific Reports (article, 2026-03-22)
Field: Materials Science — Materials Chemistry

Experimental and Monte Carlo simulation study on photons shielding properties of ZrO2-reinforced polyester composites utilizing GEANT4 and MCNP codes In this study, the gamma-ray shielding properties of polyester (PE)/ZrO2 polymer composites were evaluated over the energy range of 0.01–10 MeV using the Monte Carlo codes GEANT4 and MCNPX, as well as the software packages XCOM, Phy-X, EpiXS, and NGCal. In addition, experimental investigations were carried out at an energy of 662 keV using a 137Cs source (100 mCi). In this paper, parameters including the linear attenuation coefficient (LAC), mass attenuation coefficient (MAC), half-value layer (HVL), tenth-value layer (TVL), mean free path (MFP), effective atomic number (Zeff)and effective electron density (Neff) were calculated using the aforementioned software tools, The structural characteristics of the materials were also investigated using XRD and SEM techniques. The simulation results were compared with the experimental data, showing good agreement between them. Furthermore, the lead equivalent thickness (LET) was also investigated, and it was demonstrated that increasing the ZrO2 filler content leads to a gradual increase in the lead equivalent thickness. As observed from the figures and tables, the gamma-ray shielding performance of the PE/ZrO2 composites improves with increasing ZrO2 content, indicating their potential applicability in radiation shielding applications. Electromagnetic shielding ; Monte Carlo method ; Attenuation ; Mean free path ; Effective atomic number ; Mass attenuation coefficient ; Polyester ; Attenuation coefficient Radiation Shielding Materials Analysis ; Radiation Therapy and Dosimetry ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Rutvik Lathia | Benjamin Leibauer | Aaron D. Ratschow | Werner Steffen | Hans-Jürgen Butt
Source: ArXiv.org (article, 2026-01-07)
Field: Materials Science — Surfaces, Coatings and Films

Two Charging Mechanisms in Contact Electrification of Liquid and Ice The microscopic and fundamental origin of slide electrification, where droplets of water move across insulating surfaces accumulating and depositing electrical charges, is still debated. Charge transfer is often attributed to ion transfer at the receding contact line. However, it is still unclear whether ion transfer alone can fully account for the observed charge separation. We examined slide electrification of two polar, self-ionizing liquids (water, formamide) and two non-polar liquids (diiodomethane, bromonaphthalene). By cooling below the melting temperature, we were able to compare this process to tribocharging of the respective frozen components. Despite having ions immobilized at sub-freezing temperatures, the ice of the polar liquids continues to accumulate significant charge. Non-polar liquids exhibit lower charging (<25% of polar liquids) and nearly identical charging behaviour in both their liquid and frozen phases on five different substrates. Since non-polar liquids contain few free ions, these observations indicate an alternative charging mechanism, which could be electron transfer. Our findings suggest that slide electrification operates through two mechanisms, with the dominant charge transfer pathway shifting between ions and electron transfer depending on the electronegativity, phase, and temperature. Contact electrification ; Triboelectric effect ; Ion ; Electrification ; Polar ; Charge (physics) ; Electron transfer Surface Modification and Superhydrophobicity ; Electrowetting and Microfluidic Technologies ; Advanced Sensor and Energy Harvesting Materials
Authors: Chengyi Yu | Honghui Wu | Huihui Zhu | Xin Chen | Qinghua Zhang | Yucai Li | Lin Gu | Qiang Zhang | Matthias Frontzek | Yan Chen | Ke An | Lunhua He | Kenichi Kato | Shogo Kawaguchi | Zeyu Qiao | Meisa Zhou | Yili Cao | Qiang Li | Jinxia Deng | Kun Lin | Xianran Xing
Source: Nature Communications (article, 2026-02-06)
Field: Materials Science — Materials Chemistry

Atomic faulting drives exceptional toughness in low thermal expansion chromium alloys Endowing functional properties with mechanical responses in traditional metals has been a frontier topic, akin to transforming base metal into gold. Chromium and its alloys, with their functional deficiencies and limited ductility, serve as typical examples. Herein, we report a Cr<sub>96</sub>Fe<sub>4</sub>Ge<sub>1.3</sub>B<sub>1</sub> alloy that unifies low thermal expansion (LTE, α<sub>l</sub> = 1.79 × 10<sup>-6 </sup>K<sup>-1</sup>, 200 - 315 K) with exceptional toughness (240.2 J·cm<sup>-3</sup>). The enhancement in mechanical responses is primarily attributed to layered Cr<sub>2</sub>B intermetallic precipitates, which ameliorate interfacial cohesion and simultaneously refine the grain structure. The weakened interlayer interactions within the Cr-B layers facilitate the nucleation and movement of numerous tiny stacking faults in precipitates, efficiently alleviating strain energy and resulting in marked work-hardening ability. Additionally, antiferromagnetic fluctuations in the BCC matrix contribute to the unique LTE behavior. This paves the way for the design of high-performance alloys featuring layered-symmetry precipitates. Toughness ; Thermal expansion ; Intermetallic ; Stacking-fault energy ; Nucleation ; Alloy ; Stacking ; Antiferromagnetism ; Chromium Fusion materials and technologies ; High-pressure geophysics and materials ; Boron and Carbon Nanomaterials Research
Authors: Yu Yan | Linmin Lao | Chun Li | Yang Yue | Guangren Qian | Jia Zhang
Source: Research Square (preprint, 2026-03-30)
Field: Materials Science — Materials Chemistry

A stable catalyst for simultaneous catalytic removal of nitrogen oxide and toluene at low temperature Toluene ; Catalysis ; Adsorption ; Pollutant ; Oxide ; Nitrogen Catalytic Processes in Materials Science ; Industrial Gas Emission Control ; Catalysis and Oxidation Reactions
Authors: Jonah Marks | Jonathon E. Vandezande | Joseph Gomes
Source: ArXiv.org (article, 2026-04-01)
Field: Materials Science — Materials Chemistry

Reliable and Efficient Automated Transition-State Searches with Machine-Learned Interatomic Potentials Transition-state searches are central to understanding reaction mechanisms, but the high computational cost of density-functional theory (DFT) limits their application in high-throughput catalyst and materials discovery. Machine-learned interatomic potentials (MLIPs) offer near-DFT accuracy at orders-of-magnitude lower cost, yet their reliability for transition-state searches remains underexplored. Here, we systematically benchmark hybrid transition-state-search workflows combining six freely available potentials (MACE-OMol25, UMA-Small, UMA-Medium, eSEN-S, AIMNet2, and GFN2-xTB) with two reaction-path-finding algorithms (the freezing-string method and climbing-image nudged elastic band) across 58 diverse reactions spanning small organics, polymerization chemistry, and transition-metal catalysis. We find that models trained on the Open Molecules 2025 dataset exhibit markedly superior performance, with MACE-OMol25 achieving a 96.6% success rate while requiring fewer than four DFT-gradient evaluations per reaction on organic systems - a 94-96% reduction compared to conventional DFT-based searches. Low-level refinement on the MLIP surface before high-level DFT optimization reduces computational cost three-fold with minimal loss in reliability. For transition-metal systems, UMA-Medium demonstrates promising transferability to in-distribution transition metal complex reactions and out-of-distribution organometallic C-H activation. These results establish MLIP-accelerated workflows as practical tools for automated reaction discovery, enabling near-DFT accuracy at a fraction of traditional expense. Benchmark (surveying) ; Workflow ; Transferability ; Reliability (semiconductor) ; Reduction (mathematics) ; Interatomic potential ; Ranging ; Molecular dynamics Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Inorganic Chemistry and Materials
Authors: A. Pizzi | Giancarlo Terraneo | Cristina Lo Iacono | Roberta Beccaria | Arun Dhaka | Giuseppe Resnati
Source: Angewandte Chemie International Edition (article, 2026-02-17)
Field: Chemistry — Physical and Theoretical Chemistry

Benefits of Categorizing Noncovalent Bonds Based on Hydrogen, Halogen, Chalcogen, and Pnictogen Bonds Recent IUPAC recommendations define the halogen bond, the chalcogen bond, and the pnictogen bond as the interactions between nucleophilic sites and electrophilic elements of groups 17, 16, and 15 of the periodic table. In a recent paper Robin Taylor states that, the use of these three terms should be "deprecated" and he raises concern about the proposal that we made in a scientific perspective on this journal to use these three terms, along with the hydrogen bond one, as the core of a taxonomy of chemical interactions, wherein names refer to the electrophile group/atom. Here, we show how Taylor's position conflicts not only with the authoritative position of IUPAC, but also with the common practices of the chemists' community. Our proposed naming scheme which refers to the electrophile group/atom far from concealing key information, as assumed by Taylor, enables for a precise language whose terminological richness is instrumental in communication efficiency. Our naming scheme presents the advantage to be invariant with respect to the evolving understanding of the nature of chemical interactions and to be tailored to automated database mining, ontology construction, and AI-driven structure-property prediction. Pnictogen ; Electrophile ; Nucleophile ; Non-covalent interactions ; Chalcogen ; Hydrogen bond ; Axiom ; Bond History and advancements in chemistry ; Crystallography and molecular interactions ; Computational Drug Discovery Methods
Authors: A. M. Abdelghany | R. M. Ramadan | M. Abdelbaky
Source: Scientific Reports (article, 2026-03-27)
Field: Materials Science — Ceramics and Composites

Copper oxide tailors multifunctional properties of fluorobarioborate glasses for optical dielectric and shielding applications The effect of CuO on the structural, optical, dielectric, and radiation shielding properties of copper fluorobarioborate (CFBB) glasses synthesized by the melt-quench technique with a general composition xCuO–(50 − x)B2O₃–35BaO–15MgF₂ (0–0.5 mol%) was investigated. XRD measurements indicated that all the samples, except those with higher values of CuO, were amorphous in nature. FTIR studies exhibited stable BO₃, BO₄, and B–O–B units, indicating an insignificantly modified borate network. The UV–Vis spectral studies showed enhanced UV absorption with the increase in the concentration of CuO. The value of both the direct and indirect optical band gaps is found to be almost the same (3.48–3.60 eV). Dynamic measurements of dielectric properties showed strong frequency dispersion, characterized by decreased ε′ and ε′′ and conductivity behavior based on hopping mechanisms. The radiation shielding parameters show high attenuation at low photon energies and improved shielding for CFBB glasses with increased CuO content. Hence, CFBB glasses have sufficient promise for optical transparency coupled with stable dielectric behavior and effective γ-ray attenuation. The novelty of this study is in simultaneous investigations concerning optical clarity, dielectric stability, and shielding efficacy in low CuO-doped fluorobarioborates, emphasizing their potential usage in multiple ways due to their multifunctionality. Electromagnetic shielding ; Dielectric ; Copper ; Oxide ; Copper oxide Glass properties and applications ; Polymer Nanocomposite Synthesis and Irradiation ; Silicone and Siloxane Chemistry
Authors: Yue Liu | Atieh Motaghi | Yuriy A. Anisimov | Oluseye Adeyemi | Kushal Panchal | Roozbeh Mafi | Li Xi
Source: Processes (article, 2026-02-11)
Field: Materials Science — Polymers and Plastics

Quantitative Analysis of Surface Defects on Poly(vinyl chloride) Films from Calendering Processes Surface defects are frequently observed in calendered polyvinyl chloride (PVC) films. Their evaluation in production environments is typically qualitative and operator dependent. Using the common gas entrapment defects as the test case, the present study develops a four-step image-processing workflow that converts scanned film images into pixel intensity matrices and groups defect pixels using density-based clustering (DBSCAN). The procedure provides quantitative measures of defect count, size, and spatial distribution without manual labeling. The effects of roll gap, calendering speed, upstream mixing time, and plasticizer type were examined under controlled conditions. Larger roll gaps and higher speeds reduced degassing efficiency and increased both defect number and defect area. Short mixing times led to incomplete gelation and higher defect frequency. Among the tested plasticizers, TOTM produced the lowest defect counts, followed by DEHP and ESBO. Design-of-experiments analysis ranked parameter sensitivity and identified operating ranges that limit defect formation. The method provides a practical basis for routine surface inspection and supports process adjustment using measurable defect metrics rather than visual judgment alone. Calendering ; Mixing (physics) ; Sensitivity (control systems) ; Polyvinyl chloride ; Quantitative analysis (chemistry) ; Pixel ; Characterization (materials science) ; Process (computing) Polymer Science and PVC ; Industrial Vision Systems and Defect Detection ; Polymer crystallization and properties
Authors: N. Narayanan | Aruchamy Mohanprasanth | Natesan Thirumalaivasan
Source: Dentistry Journal (article, 2026-02-26)
Field: Materials Science — Materials Chemistry

Fluorescence-Guided Chitosan and Eugenol-Based Carbon Dots for Comprehensive Infection Control and In Vitro Wound-Healing Applications in Dentistry <b>Background/Objectives:</b> The transformation of multifunctioning nanomaterials, incorporating antimicrobial activity and regenerative incompatibility, is becoming even more significant in the modern dental therapeutic context. <i>Streptococcus mutans</i> (<i>S. mutans</i>) is primarily linked to dental caries and pulp inflammation and requires new strategies that would be efficient at controlling the infection and promoting tissue repair. The objectives of the present research were to synthesize and critique the use of chitosan-eugenol carbon dots (CECDs) as a versatile nanoplatform in the field of dentistry to implement antimicrobial and regenerative dentistry. <b>Methods:</b> CECDs synthesized from biocompatible chitosan and eugenol were characterized by Scanning Electron Microscopy (SEM) and Energy Dispersive X-ray (EDX), evaluated from <i>S. mutans</i> inhibition via MIC/MBC, and assessed from cytocompatibility using 3T3-L1 fibroblast viability, morphology, and migration assays. <b>Results:</b> The resultant CECDs had a spherical morphology and a size of 5 ± 2 nm. The EDX analysis established the existence of carbon, nitrogen and oxygen labeling successful incorporation of heteroatoms, as well as surface functionalization. CECDs exhibited greater antibacterial effects against <i>S. mutans</i> through a concentration-dependent approach with MIC and MBC of 125 and 250 µg/mL respectively. Cytotoxicity assays indicated that the cells were viable, their morphology was intact, and that the cells moved more vigorously, which confirmed excellent biocompatibility. <b>Conclusions:</b> The synergistic combination of chitosan and eugenol into the carbon dot structure produced CECDs that had strong biomarker along with antibacterial activity and desirable cytocompatibility. These results indicate that CECDs are an attractive multifunctional nanoplatform in the treatment of oral infections and help with wound healing. Chitosan ; Streptococcus mutans ; Antimicrobial ; Eugenol ; In vitro ; Cytotoxicity ; Biocompatible material ; Antibacterial activity ; Biocompatibility Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis ; Graphene and Nanomaterials Applications
Authors: Xinran Zhou | Jaime Marian | Fei Zhou | Vasily V. Bulatov
Source: npj Computational Materials (article, 2026-01-31)
Field: Materials Science — Materials Chemistry

Probing multi-dimensional composition spaces in search of strong metallic alloys Abstract Refractory complex concentrated alloys (RCCA) offer exceptionally high-temperature strength compared to pure metals and dilute alloys, but predictive theory for RCCA design is lacking. We present large-scale molecular Dynamics (MD) simulations of crystal plasticity to explore alloy compositions for maximum mechanical strength, focusing on Fe-Ta-W and Nb-Ta-Mo-W alloy families modeled with Embedded Atom Model (EAM) and Spectral Neighbor Analysis Potentials (SNAP). To efficiently guide the search for strong alloy compositions, we employ iterative optimization using Gaussian process regression. Many simulated RCCA compositions exhibit pronounced cocktail strengthening, with strengths surpassing their strongest constituent metal, tungsten. Contrary to expectations, the highest strength is found on binary edges of the RCCA composition space. Detailed analyses of atomistic simulations reveal that, similar to pure BCC metals, plastic response in RCCA is primarily governed by screw dislocations. However, at large strains, dislocation multiplication and interactions (Taylor hardening) become the dominant mechanisms contributing to RCCA strength. Alloy ; Binary number ; Composition (language) ; Dislocation ; Refining (metallurgy) ; Plasticity ; Molecular dynamics ; Atom (system on chip) Machine Learning in Materials Science ; High Entropy Alloys Studies ; Advanced Materials Characterization Techniques
Authors: J. Guerrero-Sánchez | Subhash Sharma | J. I. Paez Ornelas | Do Minh Hoat
Source: Physical Chemistry Chemical Physics (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Recent progress on Janus MoSSe for photocatalytic applications Janus MoSSe has emerged as a promising 2D platform for photocatalytic water splitting owing to its intrinsic out-of-plane dipole, selective surface reactivity, and efficient charge separation. However, pristine MoSSe remains intrinsically limited for the oxygen evolution reaction (OER), which drives the need for structural, chemical, and interfacial engineering. In this perspective, we review recent progress in understanding how defect chemistry, transition-metal functionalization, doping, curvature, and van der Waals heterostructures alter dipole moments, band alignment, carrier lifetimes, and water adsorption energies-all key physical descriptors governing catalytic performance. An interesting picture emerges: MoSSe becomes an effective photocatalyst when paired with an OER-active partner that complements its strong HER-driving conduction band. Connecting it with 2D materials like WS<sub>2</sub>, black phosphorus, GaN, and AlN introduces the necessary valence-band depth and polarization to meet both redox requirements. The experimental MoSSe/GaN system supports the theoretical predictions and adds multifunctional Rashba-Dresselhaus spin splitting and magnetic-field-enhanced charge dynamics to the list of photocatalytic descriptors. Collectively, these insights lay out a design roadmap for engineering Janus-based heterostructures that optimize water splitting under visible light. Janus ; Photocatalysis ; Heterojunction ; Water splitting ; Photocatalytic water splitting ; Charge carrier ; Adsorption ; Conduction band 2D Materials and Applications ; Advanced Photocatalysis Techniques ; Solar-Powered Water Purification Methods
Authors: JULIANO LUCAS CARDOSO JESUS | Nairiane dos Santos Bilhalva | Dthenifer Cordeiro Santana | Larissa Pereira Ribeiro Teodoro | Paulo Eduardo Teodoro | Paulo Carteri Coradi
Source: Journal of Biosystems Engineering (article, 2026-02-02)
Field: Chemistry — Analytical Chemistry

Classification of the Physicochemical Quality of White, Parboiled, Black and Red Rice in Storage and Processing Units Integrating Near-infrared Spectroscopy, Hyperspectral Sensing, and Machine Learning Models Abstract Purpose Grain quality is typically assessed during the reception and shipment stages at storage and processing units through physical classification. However, traditional methods based on visual inspection are often subjective, imprecise, and time-consuming. This study aimed to evaluate the use of near-infrared spectroscopy (NIRS) and hyperspectral sensors combined with machine learning algorithms to determine the physicochemical properties and classify the quality of white, parboiled, black, and red rice. Methods and Results Spectral data were acquired using a FieldSpec 4 Jr spectroradiometer covering the 350–2500-nm range, with analysis focused on the 350–750-nm and 1400–2100-nm intervals. These spectral windows correspond to the most informative absorption features associated with O–H, C–H, and N–H bonds, directly related to the moisture, protein, starch, and lipid contents of rice grains. Samples were classified according to regulatory standards, and representative samples were subdivided into 100 sub-samples of 20 g each. Distinct nutritional and physicochemical profiles were observed among rice types. Principal component analysis (PCA) effectively discriminated compositional characteristics, emphasizing the higher nutritional value of pigmented rice. Hyperspectral signatures revealed distinct spectral differences among rice types based on their physicochemical composition. The combination of NIRS, hyperspectral sensors, and machine learning algorithms achieved high accuracy across all evaluation metrics, with the J48, SL, RF, and SVM models delivering the best performance in rice quality classification. Conclusion The integration of NIR spectroscopy, hyperspectral sensing, and machine learning models provides a rapid, non-destructive, and highly accurate approach for assessing the physicochemical quality of rice in storage and processing facilities. This methodology demonstrates strong potential for enhancing efficiency, reproducibility, and objectivity in grain quality monitoring, offering a data-driven alternative to traditional visual inspection methods. Graphical Abstract Hyperspectral imaging ; Spectroradiometer ; Principal component analysis ; Spectral signature ; Support vector machine ; Pattern recognition (psychology) ; Quality (philosophy) ; Chemometrics Spectroscopy and Chemometric Analyses ; Food composition and properties ; Spectroscopy Techniques in Biomedical and Chemical Research