jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Johnny Moughames | Julio Andrés Iglesias Martínez | Gwenn Ulliac | Thibaut Sylvestre | Antoine Barbot | Jean–Claude André | H. Jerry Qi | Frédéric Demoly | Muamer Kadic
Source: Thin-Walled Structures (article, 2025-01-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Topology-optimized multimaterial 4D-printed Fabry–Perot filter with enhanced thermal stability using two-photon polymerization Tailoring material properties at the microscale is essential for advancing technologies, particularly in the field of 4D printing. The ability to manipulate thermal expansion is particularly critical for opto-mechanical systems, where precise deformation control is required. This paper introduces a novel approach that combines 4D printing with topology optimization to design and fabricate a multimaterial structure capable of mitigating undesired thermal expansion upon heat stimulation. This approach is applied to the development of a microfabricated Fabry–Perot filter as a robust alternative to directly printed cavity-based devices. Employing both approaches enables the determination of material distribution within the internal geometry of the structure, resulting to a temperature-insensitive response while maintaining optical performance. Using two-photon polymerization, the designed structure is 3D-printed with a combination of active and passive materials to achieve a controlled geometry. The final structure demonstrates a minimal change in dimensions under a temperature increase, confirming its ability to counteract thermal expansion effectively. This work showcases the potential of 4D printing and intelligent design strategies for developing devices at the microscale with precise thermal control. • Multi-physical 4D printed mechanical metamaterial. • Topological designed 4D metamaterial for temperature compensation. • 3D printed device combining optical and mechanical metamaterials. Thermal stability ; Fabry–Pérot interferometer ; Polymerization ; Materials science ; Stability (learning theory) ; Filter (signal processing) ; Topology (electrical circuits) ; 3d printed ; Thermal ; Optoelectronics ; Computer science ; Physics ; Engineering ; Polymer ; Composite material ; Electrical engineering ; Biomedical engineering ; Computer vision ; Quantum mechanics ; Wavelength Liquid Crystal Research Advancements ; Nonlinear Optical Materials Studies ; Polydiacetylene-based materials and applications
Authors: Shanmukh Peddi | Prajwal Hegde | Prannay Reddy | Anaxee Barman | Arnab Barik | Debayan Dasgupta | Ambarish Ghosh
Source: Advanced Science (article, 2025-07-17)
Field: Materials Science — Materials Chemistry

Directed Self‐Assembly of Magnetic Bioceramic Deep Inside Dentinal Tubules May Alleviate Dental Hypersensitivity Delivery of regenerative medicine in complex, microscale topographies can revolutionize multiple areas of healthcare, including but not limited to orthopaedics and dentistry. The technical challenges include navigation and regeneration of nanoscale biosimilars with spatial control, necessitating a different technological approach, as demonstrated here. The specific problem addressed here is dental hypersensitivity, which occurs when dentinal tubules are exposed to the external environment through enamel loss or cementum erosion of the tooth, thus stimulating nerves located in the peripheral odontoblast zone of the pulp. Existing treatments, such as sensitive toothpaste and adhesive resins, are limited to the surface and can only provide short-term relief. Here, we deploy a confluence of distinct experimental strategies to develop a magnetic bioglass-based nanomaterial called "CalBots," consisting of a Calcium-based colloidal gel that self-assembles into short chains under optimized conditions of external magnetic fields and interparticle interactions and penetrates more than 300 µm deep inside the complex topography of the dentine tissue. Subsequently, it triggers the formation of a biocompatible seal, thus protecting the exposed tubules and their nerve fibers from external stimuli, for both human and murine teeth. The controlled animal trial shows a full recovery from dental hypersensitivity within the treatment group. Dentinal Tubule ; Cementum ; Bioceramic ; Materials science ; Enamel paint ; Biocompatible material ; Biomedical engineering ; Dentistry ; Nanotechnology ; Medicine ; Dentin ; Composite material Pickering emulsions and particle stabilization ; Spaceflight effects on biology ; Micro and Nano Robotics
Authors: Jovana Bradić | Anica Petrović | Aleksandar Kočović | Vukašin Ugrinović | Suzana Popović | Andrija Ćirić | Zoran Marković | Edina Avdović
Source: Pharmaceutics (article, 2025-06-17)
Field: Materials Science — Biomaterials

Development and Optimization of Grape Skin Extract-Loaded Gelatin–Alginate Hydrogels: Assessment of Antioxidant and Antimicrobial Properties <b>Background:</b> In this study, we aimed to develop and optimize unique eco-friendly gelatin-alginate hydrogels enriched with sustainable grape skin extract for advanced wound healing applications. <b>Methods:</b> Following confirmation of the extract's antioxidant activity, hydrogels were synthesized by varying gelatin content and CaCl<sub>2</sub> concentration to achieve desirable crosslinking density, mechanical properties, and extract release behavior. Physicochemical characterization of hydrogels included equilibrium swelling analysis, mechanical testing, FTIR analysis, and in vitro release of extract from hydrogel. Moreover, the biocompatibility of hydrogels enriched with extract was assessed via MTT assay, while antimicrobial activity was tested against <i>Staphylococcus aureus</i> ATCC 25923, <i>Escherichia coli</i> ATCC 25922, <i>Pseudomonas aeruginosa</i> ATCC 10145, and <i>Candida albicans</i> ATCC 10231. The antioxidant capacity of the hydrogels was evaluated using DPPH, ABTS, and FRAP assays. <b>Results:</b> Our results showed that higher gelatin and CaCl<sub>2</sub> concentrations produced denser crosslinked networks, leading to reduced swelling and increased stiffness. Additionally, the extract exhibited a biphasic release profile from hydrogels, featuring an initial rapid release followed by sustained release over 24 h. <b>Conclusions:</b> The hydrogels maintained high biocompatibility and demonstrated selective antimicrobial activity, particularly against <i>Escherichia coli</i>, and satisfactory antioxidant activity. Obtained multifunctional sustainable hydrogels enriched with grape skin extract represent promising agents for managing skin conditions associated with oxidative stress and bacterial infections. Gelatin ; Antimicrobial ; Self-healing hydrogels ; Antioxidant ; Chemistry ; Food science ; Traditional medicine ; Biochemistry ; Organic chemistry ; Medicine Collagen: Extraction and Characterization ; Silk-based biomaterials and applications ; Skin Protection and Aging
Authors: Mark Dennis Chico Retrato | Anh V. Nguyen | S. J. Kumari A. Ubhayasekera | Jonas Bergquist
Source: Analytical and Bioanalytical Chemistry (article, 2025-01-23)
Field: Chemistry — Spectroscopy

Comprehensive quantification of C4 to C26 free fatty acids using a supercritical fluid chromatography-mass spectrometry method in pharmaceutical-grade egg yolk powders intended for total parenteral nutrition use Free fatty acids (FFAs) are important energy sources and significant for energy transport in the body. They also play a crucial role in cellular oxidative stress responses, following cell membrane depolarization, making accurate quantification of FFAs essential. This study presents a novel supercritical fluid chromatography-mass spectrometry (SFC-MS) method using selected ion recording in negative electrospray ionization mode, enabling rapid quantification of 31 FFAs within 6 min without derivatization. FFAs are identified and quantified using an HSS C18 SB column and a secondary mobile phase consisting of methanol with formic acid by detecting their [M - H]<sup>-</sup> ions. Calibration curves showed strong linearity (R<sup>2</sup> ≥ 0.9910), spanning 1000-12,000 ng/mL for short-chain FFAs and 50-1200 ng/mL for medium- and long-chain FFAs. The method achieves detection limits as low as 1 ng/µL for short-chain FFAs and 0.05 pg/µL for other FFAs per on-column injection. The method demonstrated high accuracy and precision, with bias and coefficients of variation maintained below 15% across five quality control levels. Freeze-thaw and autosampler stability studies confirmed the behavior of matrix-matched standards under optimal storage conditions. The validated method was applied to the analysis of pharmaceutical-grade egg yolk powders, using 13 deuterated FFAs as internal standards (IS) in comparison with heptadecanoic acid (C17:0). Significant variations in FFA quantification using two different IS approaches underscore the importance of selecting an appropriate IS. In summary, this study introduces a reliable and validated SFC-MS method for analyzing FFAs ranging from C4 to C26, requiring minimal sample preparation. Chemistry ; Chromatography ; Formic acid ; Derivatization ; Mass spectrometry ; Ion suppression in liquid chromatography–mass spectrometry ; Selected reaction monitoring ; Supercritical fluid chromatography ; Detection limit ; Analytical Chemistry (journal) ; High-performance liquid chromatography ; Liquid chromatography–mass spectrometry ; Tandem mass spectrometry Analytical Chemistry and Chromatography ; Metabolomics and Mass Spectrometry Studies ; Mass Spectrometry Techniques and Applications
Authors: Samir Rosas | Shovasis Kumar Biswas | Wihan Adi | Furkan Kuruoğlu | Aidana Beisenova | Manish S. Patankar | Filiz Yesilköy
Source: Advanced Materials (article, 2025-08-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Mass‐Manufactured Gradient Plasmonic Metasurfaces for Enhanced Mid‐IR Spectrochemical Analysis of Complex Biofluids Mid-infrared (Mid-IR) spectroscopy offers powerful label-free molecular analysis capabilities but faces significant challenges when analyzing complex biological samples. Here, a transformative surface-enhanced infrared absorption spectroscopy (SEIRAS) platform is presented that overcomes fundamental limitations through key innovations. First, high-throughput wafer-scale fabrication of mid-IR plasmonic micro-hole-array (MHA) metasurfaces is demonstrated on free-standing silicon nitride (Si<sub>3</sub>N<sub>4</sub>) membranes, yielding ≈400 sensor chips per 6-inch wafer. Second, the gradient MHA metasurface design supports spectrally cascaded plasmonic modes, generating over 400 sharp resonance peaks across the 1200-2000 cm<sup>-1</sup> fingerprint region. This approach enables comprehensive molecular fingerprinting using simple imaging optics in transmission mode. Third, the SEIRAS platform is validated using a model polymer system and clinical peritoneal fluid samples from ovarian cancer patients, demonstrating its capability to resolve complex molecular signatures in real biological specimens. The platform's dense spectral coverage ensures optimal on-resonance enhancement across the broad fingerprint region, revealing previously obscured vibrational bands that conventional IR spectroscopy cannot distinguish. By combining high-throughput fabrication with simplified optical readout and the capability to analyze complex biological samples, this work establishes a foundation for translating SEIRAS technology into practical biomedical applications, promising a real-world impact. Materials science ; Plasmon ; Optoelectronics ; Nanotechnology ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Amanda Vicente‐Santos | Natalia Sandoval-Herrera | Gábor Á. Czirják | Benjamin A. Neely | Daniel J. Becker
Source: Integrative and Comparative Biology (article, 2025-05-16)
Field: Chemistry — Spectroscopy

Proteomics Approaches to Ecoimmunology: New Insights into Wildlife Immunity and Disease Understanding wildlife immune responses is crucial for assessing disease risks, environmental stress effects, and conservation challenges. Traditional ecoimmunology approaches rely on targeted assays, which, while informative, often provide a fragmented and species-limited view of immune function. Proteomics offers a powerful alternative by enabling the high-throughput, system-wide quantification of immune-related proteins, providing a functional perspective on immunity that overcomes many limitations of conventional methods. However, proteomics remains underutilized in ecoimmunology despite its potential to enhance biomarker discovery, host-pathogen interaction studies, and environmental health assessments. This perspective highlights proteomics as a transformative tool for ecoimmunology, disease ecology, and conservation biology. We discuss its unique advantages over other -omics approaches, including its ability to capture realized immune function rather than inferred gene expression, its applicability to diverse wildlife taxa, and its potential for longitudinal immune monitoring of individuals using minimally invasive sampling. We also address key challenges, including limited genomic reference resources, sample constraints, reproducibility issues, and the need for standardized protocols. To overcome these barriers, we propose practical solutions, such as leveraging proteomes of closely related species for annotation and using their annotated genomes as search spaces for peptide mapping. Additionally, we highlight the importance of alternative quality control strategies and improved data-sharing practices to enhance the utility of proteomics in wildlife research. To fully integrate proteomics into ecoimmunology, we recommend expanding public reference databases for non-model species, refining field-adapted workflows, and fostering interdisciplinary collaboration between ecologists, immunologists, and bioinformaticians. By embracing these advancements, the field can leverage proteomics to bridge the gap between molecular mechanisms and ecological processes, ultimately improving our ability to monitor wildlife health, predict disease risks, and inform conservation strategies in the face of environmental change. Proteomics ; Wildlife ; Data science ; Biology ; Function (biology) ; Proteome ; Leverage (statistics) ; Computational biology ; Computer science ; Ecology ; Bioinformatics ; Evolutionary biology Advanced Proteomics Techniques and Applications ; Species Distribution and Climate Change ; Single-cell and spatial transcriptomics
Authors: Ken‐ichi Nomura | Shinnosuke Hattori | Satoshi Ohmura | Ikumi Kanemasu | Kohei Shimamura | Nabankur Dasgupta | Aiichiro Nakano | Rajiv K. Kalia | Priya Vashishta
Source: The Journal of Physical Chemistry Letters (article, 2025-06-20)
Field: Materials Science — Materials Chemistry

Allegro-FM: Toward an Equivariant Foundation Model for Exascale Molecular Dynamics Simulations We present a foundation model for exascale molecular dynamics simulations by leveraging an E(3) equivariant network architecture (Allegro) and a set of large-scale organic and inorganic materials data sets merged by the Total Energy Alignment framework. The obtained model (Allegro-FM) is versatile for various material simulations for diverse downstream tasks covering 89 elements in the training sets. Allegro-FM exhibits excellent agreement with high-level quantum chemistry theories in describing structural, mechanical, and thermodynamic properties, while exhibiting emergent capabilities for structural correlations, reaction kinetics, mechanical strengths, fracture, and solid/liquid dissolution, for which the model has not been trained. Furthermore, we demonstrate the robust predictability and generalizability of Allegro-FM for chemical reactions using Transition1x, which consists of tens of thousands of organic reactions and 9.6 million configurations including transition state data, in addition to reactive simulations using calcium silicate hydrates as a test bed. With its computationally efficient, strictly local network architecture, Allegro-FM scales up to multibillion-atom systems with a parallel efficiency of 0.975 on the exaflop/s Aurora supercomputer at Argonne Leadership Computing Facility. The approach presented in this work demonstrates the potential of the foundation model for novel materials design and discovery based on large-scale atomistic simulations. Supercomputer ; Molecular dynamics ; Computer science ; Computational science ; Materials science ; Parallel computing ; Chemistry ; Computational chemistry Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; X-ray Diffraction in Crystallography
Authors: So Eun Choi | Minyong Jang | Shinsook Yoon | Sanghyun Yoo | Jooyeon Ahn | Minho Kim | Ho-Gyeong Kim | Yebin Jung | S.S. Park | Y. C. Kim | Taekhoon Kim
Source: Journal of Chemical Information and Modeling (article, 2025-03-12)
Field: Materials Science — Materials Chemistry

LLM-Driven Synthesis Planning for Quantum Dot Materials Development The application of large language models in materials science has opened new avenues for accelerating materials development. Building on this advancement, we propose a novel framework leveraging large language models to optimize experimental procedures for synthesizing quantum dot materials with multiple desired properties. Our framework integrates the synthesis protocol generation model and the property prediction model, both fine-tuned on open-source large language models using parameter-efficient training techniques with in-house synthesis protocol data. Once the synthesis protocol with target properties and a masked reference protocol is generated, it undergoes validation through the property prediction models, followed by assessments of its novelty and human evaluation. Our synthesis experiments demonstrate that among the six synthesis protocols derived from the entire framework, three successfully update the Pareto front, and all six improve at least one property. Through empirical validation, we confirm the effectiveness of our fine-tuned large language model-driven framework for synthesis planning, showcasing strong performance under multitarget optimization. Quantum dot ; Nanotechnology ; Materials science ; Engineering physics ; Physics Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Advanced Materials Characterization Techniques
Authors: Abhishek Kumar | Mohammad Roshan Shoaib Savanura | Saksham Garg | Sandeep Kumar Singh | Manoj Kumar | Kumar Sonu
Source: Asian Journal of Organic Chemistry (article, 2025-04-24)
Field: Chemistry — Organic Chemistry

Recent Advances in Phosphonium Salts‐Mediated Synthetic Transformations Abstract The phosphonium salts have established considerable importance in the rapid construction of biologically active natural and synthetic heterocyclic and carbocyclic scaffolds. This review summarizes recent advances in the catalytic applications and reagent‐based studies of phosphonium salts from 2010 to 2024. Each scheme is presented with characteristic substrates, corresponding final products, and reaction conditions, thus making the reaction knowledge practical for synthetic chemists. Key phosphonium‐catalyzed reactions, including alkylation, allylation, arylation, Wittig reaction, annulation, indole synthesis, thiophene and furan synthesis, and carbonyl compound preparation, are discussed in terms of their scope, classification, and plausible mechanisms. These reactions showcase the salts’ ability to enable enantioselective transformations and phase‐transfer catalysis, with innovations like chiral catalysts and metal‐free methods enhancing efficiency. Their range corresponds well with areas such as drug synthesis, materials science development, and sustainable synthesis, influenced by fine‐tuned catalytic systems. Mechanistic insights reveal ion‐pairing, hydrogen‐bonding, and radical pathways, broadening their synthetic utility. Recent developments, such as light‐induced reactions and deep eutectic ionic liquids, highlight their potential for scalable, green chemistry. This review acts as a researcher‐oriented guide, highlighting phosphonium salt's growing application and envisioning new avenues to promote its input in drug discovery and beyond. Chemistry ; Phosphonium ; Organic chemistry ; Combinatorial chemistry Organophosphorus compounds synthesis ; Synthesis of heterocyclic compounds ; Synthesis and Reactivity of Sulfur-Containing Compounds
Authors: Manpreet Kaur | Divya Goel | Divya Bharti | Praveen Kumar Verma | Vinod Kumar | Rakesh Kumar
Source: International Journal of Biological Macromolecules (review, 2025-08-05)
Field: Chemistry — Organic Chemistry

Chitosan-derived materials as heterogeneous catalysts in A3-coupling and click reaction: A comprehensive review Chitosan ; Click chemistry ; Catalysis ; Coupling (piping) ; Coupling reaction ; Heterogeneous catalysis ; Chemistry ; Nanotechnology ; Materials science ; Chemical engineering ; Combinatorial chemistry ; Organic chemistry ; Engineering ; Composite material Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Cyclopropane Reaction Mechanisms
Authors: Tim Schembri | Julius Albert | Hendrik Hebling | Vladimir Stepanenko | Olga Anhalt | Kazutaka Shoyama | Matthias Stolte | Frank Würthner
Source: ACS Central Science (article, 2025-03-14)
Field: Materials Science — Materials Chemistry

Supramolecular Engineering of Narrow Absorption Bands by Exciton Coupling in Pristine and Mixed Solid-State Dye Aggregates Tunability of functional properties in a continuous manner is desired but challenging to accomplish for organic solid-state materials. Herein, we describe a method for tuning optoelectronic properties of solid-state aggregates with narrow absorption bands. First, we systematically shift the absorption maxima of highly dipolar merocyanine dyes in solution by chemical alterations of their chromophore cores. This leaves their solid-state packing arrangements unchanged, affording similar J- and H-coupled aggregate absorption bands at different wavelengths. Next, mixing these isostructural dyes leads to a spectral fine-tuning of the mixed layers, which could be characterized as crystalline organic solid solutions and utilized in narrowband color-selective organic photodiodes. Finally, we devise a semiempirical model, which explains the observed spectral tuning in terms of the molecular exciton theory. Thus, we demonstrate narrowband absorbing solid-state aggregates spanning the wavelength range of 437-760 nm, whose absorption can be fine-tuned over 40% of the visible light range. Exciton ; Solid-state ; Supramolecular chemistry ; Absorption (acoustics) ; Coupling (piping) ; Materials science ; Chemical physics ; Photochemistry ; J-aggregate ; Chemical engineering ; Nanotechnology ; Chemistry ; Crystallography ; Physical chemistry ; Condensed matter physics ; Physics ; Crystal structure ; Composite material Luminescence and Fluorescent Materials ; Quantum Dots Synthesis And Properties ; Photochemistry and Electron Transfer Studies
Authors: Chenyi Wang | Guoqing Ren | Yuwei Song | Chenglong Wu | Rui Liu | Senqiang Zhu | Hongjun Zhu
Source: Journal of Molecular Structure (article, 2025-01-10)
Field: Materials Science — Materials Chemistry

Benzothiazole derivatives with varied substituents: Synthesis, aggregated luminescence properties, and application in single-component WLEDs Chemistry ; Benzothiazole ; Luminescence ; Component (thermodynamics) ; Combinatorial chemistry ; Organic chemistry ; Optoelectronics Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Conducting polymers and applications