jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Marianna Barbieri | Matilde Doardo | Ilaria Fortunati | Anna Fortunato | Elisabetta Collini | Francesca Arcudi | Luka Đorđević∞
Source: Advanced Functional Materials (article, 2025-05-22)
Field: Chemistry — Inorganic Chemistry

Controlled Aggregation of Pyrene‐Based Supramolecular Nanostructures for Light‐Driven Switchable H <sub>2</sub> or H <sub>2</sub> O <sub>2</sub> Production Abstract Self‐assembled organic chromophores form nanostructures in solutions, with their molecular packing determining the optoelectronic properties and photocatalytic activity. Here an organic dye molecule is reported, 1,3,6,8‐tetrakis(4‐ethynylbenzoic acid)pyrene (TEBAPy), that exhibits two aggregate states in aqueous conditions: nanofibers or nanoparticles, depending on the charge‐screening conditions. The nanofibers promote sacrificial photocatalytic hydrogen production (H 2 , 84 mmol g −1 h −1 ) while the nanoparticles produce hydrogen peroxide (H 2 O 2 , 85 mmol g −1 h −1 ). Using a combination of structural and photophysical characterizations, it is shown that the photocatalytic activity is determined by the nature of the formed self‐assembled aggregate, demonstrating the potential of supramolecular nanostructures to tune their activity and switch their reactivity. It is shown clear correlation between the presence of fibrous nanostructures and photocatalytic H 2 evolution, with spectroscopy showing mixing of excitonic states that enables efficient charge separation over multiple chromophore units. In the nanoparticular aggregates, on the contrary, the excitation is localized and leads to excimer formation that is involved in H 2 O 2 production. The results demonstrate that the molecular packing of a single chromophore in self‐assembled organic nanostructures can not only optimize solar fuel production but also enable multiple and switchable photocatalytic functions. Materials science ; Pyrene ; Supramolecular chemistry ; Nanostructure ; Nanotechnology ; Production (economics) ; Chemical engineering ; Crystallography ; Organic chemistry ; Crystal structure Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques ; Covalent Organic Framework Applications
Authors: Jiahuan He | Mengxuan Du | Pooyan Makvandi | Xu Yi | Xiaojun He | Xuru Jin
Source: Nano Research (article, 2025-05-06)
Field: Materials Science — Materials Chemistry

NIR-II-enhanced Pt-MoS <sub>2</sub> nanozymes for synergistic photothermal and chemodynamic therapy against methicillin-resistant <i>Staphylococcus aureus</i> to promote wound healing Bacterial infections, inflammatory responses, and tissue hypoxia are three critical characteristics of the infection-healing process. To shorten the duration of infection and inflammation, this study developed a microenvironmental adaptive nanozyme with photothermal-enhanced multi-enzyme-like activity to address the unique challenges associated with each stage of healing. This was achieved by anchoring platinum onto molybdenum disulfide nanozymes (Pt-MoS2), which endowed them with photothermal conversion properties and biocatalytic activity. Additionally, the nanozymes generate reactive oxygen species in acidic microenvironments and consume glutathione during the early stages of infection, thus optimizing antibacterial performance. As the infection is controlled and the pH increases, the activities of oxidase-like and peroxidase-like enzymes decrease, while the catalase-like enzyme activity becomes more prominent. Pt-MoS2 mitigates the detrimental effects of excessive H₂O₂ and alleviates hypoxia through its peroxidase-like activity, thereby creating a favorable environment for wound healing. This approach has been validated in a subcutaneous abscess model infected with methicillin-resistant Staphylococcus aureus. Pt-MoS2 nanozymes present a novel strategy for subsequent anti-infective treatments. Photothermal therapy ; Staphylococcus aureus ; Methicillin-resistant Staphylococcus aureus ; Wound healing ; Chemistry ; Microbiology ; Materials science ; Nanotechnology ; Medicine ; Bacteria ; Immunology ; Biology Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Advanced Photocatalysis Techniques
Authors: Honghan Ji | Zhi‐Wang Luo | Xuefeng Yang | Xue Jin | Tonghan Zhao | Pengfei Duan
Source: Nature Communications (article, 2025-05-28)
Field: Materials Science — Materials Chemistry

Chiral dual-annihilator model for controllable photon upconversion and multi-dimensional optical modulation Triplet-triplet annihilation photon upconversion seeks efficient conversion of low-energy photons to high-energy emission. However, the triplet-triplet annihilation photon upconversion system faces limitations in emission gamut because efficient triplet-triplet energy transfer between sensitizer and annihilator relies on triplet energy matching, making it challenging to realize multi-channel luminescence and multi-dimensional optical control. Here, to overcome this barrier, we propose a chiral dual-annihilator model, which mitigates the restriction of energy matching and achieves facile manipulation of circularly polarized luminescence through a dual-channel triplet-triplet energy transfer process. A theoretical equation for quantifying the overall triplet-triplet energy transfer efficiency and the energy flow between the sensitizer and two kinds of annihilators is proposed. Its accuracy is demonstrated by fine-controlling the emission bandwidth of triplet-triplet annihilation photon upconversion (average error less than 4.5%) in the experimental aspect. In addition, by introducing chiral liquid crystals, the dual-annihilator model achieves data coding and multi-dimensional optical encryption applications. This dual-annihilator model deepens the understanding of energy flow and lays the foundation for accurate, multidimensional modulation of photon upconversion. Photon upconversion ; Dual (grammatical number) ; Annihilator ; Modulation (music) ; Photon ; Materials science ; Optoelectronics ; Topology (electrical circuits) ; Physics ; Optics ; Electrical engineering ; Doping Luminescence and Fluorescent Materials ; Luminescence Properties of Advanced Materials ; Radiation Detection and Scintillator Technologies
Authors: Constantin Puscalau | Aamod V. Desai | Erlantz Lizundia | Romy Ettlinger | Mohamed Adam | Russell E. Morris | A. Robert Armstrong | Begüm Tokay | Andrea Laybourn
Source: Green Chemistry (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Rapid gram-scale microwave-assisted synthesis of organic anodes for sodium-ion batteries with environmental impact assessment Development of sustainable synthesis methods of organic electrode materials (OEMs) for sodium (Na)-ion batteries must take hold rapidly in large scale-synthesis if subsequent commercialisation is to occur. We report a facile and rapid gram-scale synthesis method based on microwave irradiation for disodium naphthalene-2,6-dicarboxylate (Na-NDC) and mono/disodium benzene-1,4-dicarboxylate (Na-BDC) as model compounds. Phase purity and formation of materials was confirmed by various characterisation techniques. The electrochemical performance was tested in both half and full cell formats and compared to material obtained <i>via</i> smaller scale synthesis, revealing state-of-the art performance in terms of capacity retention and cyclability. The environmental impacts upon organic anode synthesis were quantified according to <i>cradle-to-gate</i> life cycle assessment (LCA). The results allow for the identification of environmental hotspots during production, indicating areas for future process optimisation. Interestingly, remarkably reduced impacts are obtained compared to conventional syntheses at milligram scale. Additionally, this work suggests potential significant improvements upon additional upscaling and solvent recycling. Gram ; Microwave ; Sodium ; Scale (ratio) ; Ion ; Anode ; Materials science ; Environmental science ; Chemistry ; Nanotechnology ; Computer science ; Organic chemistry ; Telecommunications ; Physics ; Metallurgy ; Electrode Nanomaterials for catalytic reactions ; Advancements in Battery Materials ; Multicomponent Synthesis of Heterocycles
Authors: Yike Wang | Longyan Zhang | Jingyu Zhang | Chengxi Sun | Qixin Lv | Dongyue Cui | Ping Li | Chao Zheng | Runfeng Chen
Source: Advanced Optical Materials (article, 2025-01-14)
Field: Materials Science — Materials Chemistry

Time‐Resolved and Blue‐Shifted Pure Room‐Temperature Phosphorescence by Dynamic Isolation of Triplet Exciton in Crystal Abstract Organic room‐temperature phosphorescence (RTP) with rich photophysical properties has attracted great interest, but it remains a big challenge to realize pure RTP without fluorescence in steady‐state photoluminescence (SSPL) and blue‐shifted RTP that intrinsically restricted by the spin‐forbidden intersystem crossing (ISC) and the radiative decay of the low‐lying triplet excited state. Herein, two fluorescence‐free RTP molecules based on β‐diketone‐bridged phenoselenazine/phenothiazine are developed, which contain either Se or S heteroatom in the phosphor to significantly promote ISC; and, both isolated and J‐aggregated phosphors are formed in crystal, where the J‐aggregation can not only facilitate the ISC for pure RTP but also strength the emission for high phosphorescent quantum yield of 22.3%, while the isolated phosphor affords longer RTP lifetime up to 131 ms. Excitingly, blue‐shifted (35 nm compare to SSPL) pure RTP from yellow‐green (525 nm) to cyan (490 nm) that dynamically depending on the time and temperature is observed for the first time. Experimental and theoretical results indicate that the regulation of time/temperature‐dependent RTP is attributed to the different lifetimes of the isolated and aggregated emission owing to the dynamic competition between different accumulation modes of phosphors in crystal aided by the interrupted conjugation by the sp 3 C of β‐diketone. Phosphorescence ; Intersystem crossing ; Phosphor ; Materials science ; Photoluminescence ; Cyan ; Photochemistry ; Fluorescence ; Excited state ; Quantum yield ; Luminescence ; Exciton ; Crystal (programming language) ; Triplet state ; Optoelectronics ; Chemistry ; Atomic physics ; Optics ; Singlet state ; Physics Luminescence and Fluorescent Materials ; Perovskite Materials and Applications ; Organic Light-Emitting Diodes Research
Authors: Alessandra Toniato | Alain C. Vaucher | Teodoro Laino | Mara Graziani
Source: Science Advances (article, 2025-06-13)
Field: Materials Science — Materials Chemistry

Negative chemical data boosts language models in reaction outcome prediction Trial-and-error approaches in chemistry generate abundant unsuccessful experiments, yet the potential of these so-called negative results remains largely underutilized. Here, we demonstrate that information from negative chemical reactions can be leveraged to improve reactivity-prediction models, offering advantages in scenarios with a limited volume of successful data. We extend the tuning of language models with reinforcement learning to the chemistry domain, training a transformer model for chemical reaction prediction. Our approach is evaluated using both a rigorously controlled dataset and a realistic high-throughput dataset comprising extensive reaction screenings across diverse catalysts sets and experimental conditions. The model achieves state-of-the-art performance by leveraging information from as few as 20 positive data points in the controlled dataset, supported by a negative dataset at least 40 times larger. Consistent results on both datasets demonstrate that, with an appropriate optimization strategy and the inclusion of unsuccessful experimental data, models can be effectively trained even when successful reactions are underrepresented. Outcome (game theory) ; Computer science ; Artificial intelligence ; Natural language processing ; Mathematics Machine Learning in Materials Science ; Topic Modeling ; Machine Learning in Bioinformatics
Authors: Yuanzheng Chen | X.L. Huang | Yangdong He | Qian Liu | Junmei Du | Weiyou Yang | W. Wang | Di Zhang | Xue Jia | Hongyan Wang | Yongliang Tang | Qingkai Yu | Seok Ki Kim | Hao Li
Source: ACS Catalysis (article, 2025-06-11)
Field: Materials Science — Materials Chemistry

Data-Driven Strategies for Designing Multicomponent Molten Catalysts to Accelerate the Industrialization of Methane Pyrolysis Methane (CH4) pyrolysis via molten media catalysis presents a transformative coke-free pathway for carbon-neutral hydrogen production and high-value carbon capture, yet its industrial scalability remains constrained by energy-intensive ultrahigh temperature requirements. Recent breakthroughs in multicomponent molten systems (i.e., binary, ternary, and quaternary) have shown great potential for effective CH4 pyrolysis at a moderate temperature, opening up exciting possibilities for the industrialization of CH4 pyrolysis. However, the combinatorial complexity of element selection and atomic disorder in molten media, coupled with the limitations of empirical experimentation and conventional computational methods, present great hurdles for multicomponent molten catalysts design. With the development of artificial intelligence and data technology, the data-driven strategy offers a promising alternative to the traditional experiment/theory approach. From this perspective, we expound and emphasize the data-driven approach for enhancing molten media catalysts discovery and advancing the industrialization development of CH4 pyrolysis. We discuss the capacity of this approach to explore the design space along with several data-guided strategies tackling the existing challenges associated with molten catalysts design. Catalysis ; Methane ; Pyrolysis ; Industrialisation ; Chemistry ; Materials science ; Chemical engineering ; Environmental science ; Waste management ; Organic chemistry ; Economics ; Engineering Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Iron and Steelmaking Processes
Authors: Nisha Shankhwar | Awadhesh Kumar Verma | Ashab Noumani | Tanya Singh | K. Seshagiri Rao | Vivekanand Vivekanand | Neeta Raj Sharma | Satyendra Singh
Source: Next Nanotechnology (article, 2025-01-01)
Field: Materials Science — Biomaterials

Integrating advanced synthesis techniques and AI-driven approaches with nanofiber technology: A state-of-the-art approach to wound care management Wound healing is a complicated clinical problem when common topical therapies and dressings are insufficient for different kinds of wounds, such as burns, surgical, and chronic wounds. This review emphasizes the ground-breaking potential of nanofiber technology, a novel approach that imitates the extracellular matrix (ECM) to promote targeted therapeutic administration and support cellular regeneration. Because of their structural compatibility with skin tissue, nanofiber dressings enhance natural healing, maintain optimal moisture levels, and significantly reduce the risk of infection. The comprehensive analysis include methods for producing nanofibers, crucial design components, and applications appropriate for different wound types. Concurrently, the integration of the Internet of Things (IoT), Artificial Intelligence (AI), and Machine Learning (ML) is revolutionizing wound care. Because of this, "smart" dressings with real-time monitoring, dynamic data processing, and precise therapeutic release capabilities have been developed, allowing medical personnel to provide more individualized and responsive care. These developments can potentially revolutionize wound care through timely interventions and improving patient outcomes. Although combining nanofiber technology with AI-powered smart dressings seems promising, there are still barriers in implementing these developments for general clinical applications. This review offers a comprehensive overview of current research and the critical role nanofiber technology plays in enhancing wound care. We plan to highlight the path for robust, scalable, and customized wound treatments by identifying key implementation barriers and exploring potential developments. Nanofibers, with their exceptional capabilities, signify a profound advancement in wound healing, offering new optimism for improved patient recovery and enduring health benefits. • Nanofiber Technology as a Biomimetic Innovation for targeted wound therapy. • Advanced Fabrication Techniques Implementations. • Smart Dressings Powered by AI, ML, and IoT for real-time wound monitoring and adaptive care. • Enhanced Healing Outcomes: Accelerate wound healing, prevent infections, and minimize scarring. • Development of tech-driven, personalized wound care solutions. Nanofiber ; State (computer science) ; Wound care ; Computer science ; Nanotechnology ; Systems engineering ; Engineering ; Process management ; Medicine ; Materials science ; Intensive care medicine ; Programming language Electrospun Nanofibers in Biomedical Applications ; Wound Healing and Treatments ; Tissue Engineering and Regenerative Medicine
Authors: Alitenai Tunuh | Ze Zheng | Xinran Rao | Hongbo Yu | Fuyin Ma | Yaxian Zhou | Shangxian Xie
Source: BioDesign Research (review, 2025-02-26)
Field: Materials Science — Biomaterials

Protein-based materials: Applications, modification and molecular design Proteins are the fundamental building blocks of nature, constructing complex molecular machines and dynamic materials. They form the protein complexes that drive life cycles and the cellular skeletal components and muscle fibers responsible for movements. Due to their extensive molecular diversity, many biomedical and industrial challenges associated with natural proteins remain unsolved. This review presents a comprehensive analysis of the structure and function of fibrous proteins, elastin, and mucins, emphasizing their roles as protein materials. It also explores their diverse applications across food, environmental, and biomedical sectors. Additionally, we focus on strategies for optimizing protein structure, including chemical modifications and molecular design, by comparing current design methods and software to summarize recent technological developments. Finally, we explore the challenges and prospects of applying artificial intelligence to complex protein structure design. This application has the potential to advance the development and application of intricate protein materials, address functional defects or instability in biomedicine, and enhance our understanding of natural protein mechanisms. These interdisciplinary collaborations will pave the way for designing new multifunctional proteins. Computer science ; Materials science ; Computational biology ; Nanotechnology ; Biology Supramolecular Self-Assembly in Materials ; Silk-based biomaterials and applications ; Biochemical and Structural Characterization
Authors: Naveen Palani | Keren Celestina Mendonce | Rabiya Riffath Syed Altaf | Ashok Mohan | Parthasarathy Surya | P. Monisha | Kaladhar Radhakrishnan | Vishnupriya Subramaniyan | Suriyaprakash Rajadesingu
Source: Journal of Biomaterials Science Polymer Edition (review, 2025-08-06)
Field: Materials Science — Biomaterials

Next-generation smart wound dressings: AI integration, biosensors, and electrospun nanofibers for chronic wound therapy Polymeric biomaterials, particularly electrospun nanofibers, are increasingly central to the development of advanced wound dressings capable of supporting tissue regeneration while enabling real-time physiological monitoring. Chronic wounds associated with diabetes, vascular diseases, and cancer require continuous and personalized management, prompting the convergence of electrospun polymeric scaffolds with wearable biosensors and artificial intelligence (AI). These next-generation smart wound dressings utilize biocompatible polymer matrices functionalized with responsive sensing elements to monitor pH, temperature, moisture, oxygen saturation, and inflammatory biomarkers <i>in situ</i>. Molecular-level interactions between polymeric components and biological tissues facilitate both therapeutic delivery and diagnostic functionality. AI, including deep and federated learning, enhances these systems by enabling data-driven prediction of healing trajectories and personalized interventions. Key advances in flexible electronics, self-powered systems, and closed-loop feedback mechanisms further enhance clinical applicability. However, challenges remain, including the biochemical stability of sensors in enzyme-rich environments, secure wireless communication, and the lack of standardized datasets and clinical validation frameworks. This review critically examines recent progress in AI-integrated polymeric wound care systems, emphasizing the design of functional polymeric scaffolds, biosensor-polymer interfaces, and future directions, including biosensor miniaturization, multi-omics data integration, and scalable cloud-based platforms. A collaborative roadmap is proposed to advance these intelligent biomaterial systems toward clinical translation in chronic wound care. Nanofiber ; Materials science ; Electrospinning ; Wound dressing ; Chronic wound ; Biosensor ; Biomedical engineering ; Nanotechnology ; Wound healing ; Medicine ; Composite material ; Surgery ; Polymer Electrospun Nanofibers in Biomedical Applications ; Wound Healing and Treatments ; Advanced Sensor and Energy Harvesting Materials
Authors: Qundao Xu | Meng Xu | Rongchuan Gu | Siqi Tang | Shaojie Yuan | Songyou Wang | Zhongrui Wang | Cai‐Zhuang Wang | Xiangshui Miao | Riccardo Mazzarello | Ming Xu
Source: Acta Materialia (article, 2025-03-05)
Field: Materials Science — Materials Chemistry

Enhancing elemental phase-change chalcogenide glass through tailored alloying Materials science ; Chalcogenide ; Phase (matter) ; Chalcogenide glass ; Phase change ; Metallurgy ; Engineering physics Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films ; Nonlinear Optical Materials Studies
Authors: Ayoub Aitakka Nalla | Mourad Nachtane | Xiaobin Gu | Mustapha El Alami | Ayoub Gounni
Source: Journal of Energy Storage (article, 2025-05-30)
Field: Materials Science — Materials Chemistry

Advances in numerical modeling and experimental insights for hydrogen storage systems: A comprehensive and critical review Computer science ; Hydrogen storage ; Systems engineering ; Management science ; Engineering ; Hydrogen ; Chemistry Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Advanced Battery Technologies Research
Authors: Hongtao Yang | He Huang | Shuang Li | Yu Qin | Peng Wen | Xinhua Qu | Bo Jia | Yufeng Zheng
Source: Progress in Materials Science (article, 2025-10-15)
Field: Materials Science — Materials Chemistry

Biodegradable zinc-based metallic materials: Mechanisms, properties, and applications Alloy ; Biodegradation ; Zinc ; Degradation (telecommunications) ; Metal ; Biocompatible material Corrosion Behavior and Inhibition ; Magnesium Alloys: Properties and Applications ; Nanoparticles: synthesis and applications