jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yuchen Zhu | Jiebin Fang | Shadi Ali Hassen Ahmed | Tao Zhang | Su Zeng | Jia‐Yu Liao | Zhongjun Ma | Linghui Qian
Source: Nature Communications (article, 2025-04-15)
Field: Materials Science — Materials Chemistry

A modular artificial intelligence framework to facilitate fluorophore design Fluorescence imaging, indispensable for fundamental research and clinical practice, has been driven by advances in fluorophores. Despite fast growth over the years, many available fluorophores suffer from insufficient performances, and their development is highly dependent on trial-and-error experiments due to subtle structure-property effects and complicated solvent effects. Herein, FLAME (FLuorophore design Acceleration ModulE), an artificial intelligence framework with a modular architecture, is built by integrating open-source databases, multiple prediction models, and the latest molecule generators to facilitate fluorophore design. First, we constructed the largest open-source fluorophore database to date (FluoDB), containing 55,169 fluorophore-solvent pairs. Then FLSF (FLuorescence prediction with fluoroScaFfold-driven model) with a domain-knowledge-derived fingerprint for characterizing fluorescent scaffolds (called fluoroscaffold) was designed and demonstrated to predict optical properties quickly and accurately, whose reliability and potential have been verified via molecular and atomistic interpretability analysis. Further, a molecule generator was incorporated to provide new compounds with desired fluorescence. Representative 3,4-oxazole-fused coumarins were synthesized and evaluated, creating an unreported compound with bright fluorescence. Modular design ; Fluorophore ; Computer science ; Artificial intelligence ; Computational biology ; Biology ; Fluorescence ; Programming language ; Physics Luminescence and Fluorescent Materials ; Analytical Chemistry and Sensors ; Nanoplatforms for cancer theranostics
Authors: Wen Zhou | Zirui Li | Linze Li | Wen Zeng | Qu Zhou
Source: Journal of environmental chemical engineering (article, 2025-01-21)
Field: Materials Science — Materials Chemistry

Adsorption and detection of SF6 decomposed toxic gases (H2S, SO2, SOF2, SO2F2) on transition metal (Fe, Ru, Os) modified WTe2 monolayer: A DFT investigation Monolayer ; Adsorption ; Transition metal ; Metal ; Materials science ; Chemistry ; Physical chemistry ; Nanotechnology ; Organic chemistry Graphene research and applications ; 2D Materials and Applications ; Gas Sensing Nanomaterials and Sensors
Authors: Raluca Nicoleta Darie-Niță | Stanisław Frąckowiak
Source: Polymers (review, 2025-01-20)
Field: Materials Science — Biomaterials

An Overview of Potential Applications of Environmentally Friendly Hybrid Polymeric Materials The applications of polymeric materials are being constantly reviewed and improved. In the present world, the word hybrid, and the general idea of combining two or more inherently different approaches, designs, and materials is gaining significant attention. The area of sustainable materials with a low environmental impact is also rapidly evolving with many new discoveries, including the use of materials of a natural origin and countless combinations thereof. This review tries to summarize the current state of knowledge about hybrid polymeric materials and their applications with special attention to the materials that can be considered "environmentally friendly". As the current application field is quite broad, the review was limited to the following topics: packaging, medical applications, sensors, water purification, and electromagnetic shielding. Furthermore, this review points out the new prospects and challenges for the use of the mentioned materials in terms of creating novel solutions with different nano and micro-materials of mostly natural and renewable origin. Environmentally friendly ; Nanotechnology ; Biochemical engineering ; Natural materials ; Computer science ; Natural polymers ; Risk analysis (engineering) ; Systems engineering ; Construction engineering ; Engineering ; Materials science ; Business ; Polymer ; Polymer science Nanocomposite Films for Food Packaging ; Polydiacetylene-based materials and applications ; Conducting polymers and applications
Authors: Bernardo Castro‐Dominguez | Jan Roland Gröls | S. Al-Kandari | Laurent Perge | Cesar Sierra-Avila | Hugo Casero Ramírez | Marina de Lima Fontes | Caroline Yamada | Silmara C. Lazarini | Jhonatan Miguel Silva | Wilton R. Lustri | Hernane da Silva Barud
Source: Biotechnology for Sustainable Materials (review, 2025-06-17)
Field: Materials Science — Biomaterials

Biopolymers and biocomposites: a comprehensive review of feedstocks, functionalities, and advanced manufacturing techniques for sustainable applications Synthetic polymers are integral to modern society; however, their non-biodegradable nature has resulted in the accumulation of persistent plastic waste, posing significant environmental and ecological threats. The substantial carbon footprint associated with their cradle-to-grave lifecycle underscores the urgent need to transition toward degradable, bio-based polymers and biocomposites. Natural, biodegradable polymers, such as polysaccharides (e.g., cellulose, chitin, alginate) and proteins (e.g., collagen, gelatin, silk), offer viable solutions to address plastic pollution and mitigate climate change, aligning with global efforts to achieve a Net Zero society. This review comprehensively examines current biopolymeric systems, their feedstocks, chemical functionalities, and the role of additives in enhancing their properties. It highlights the development of biocomposites, which combine biopolymers with natural or synthetic reinforcements to improve mechanical, thermal, and functional performance. Key applications in packaging, healthcare, and tissue engineering are discussed, along with advanced manufacturing methods such as 3D printing, electrospinning, and extrusion. By bridging the gap between fundamental research and practical applications, this review provides insights into the potential of biopolymers and biocomposites as sustainable alternatives to conventional synthetic polymers, paving the way for a circular economy and reduced environmental impact. Sustainable production ; Manufacturing engineering ; Nanotechnology ; Biochemical engineering ; Business ; Engineering ; Materials science ; Process engineering ; Production (economics) ; Economics biodegradable polymer synthesis and properties ; Additive Manufacturing and 3D Printing Technologies ; Natural Fiber Reinforced Composites
Authors: Qingchun Yang | Runjie Bao | Zhao Wang | Qiwen Guo | Yukai Pan | Xin Zhou
Source: Chemical Engineering Journal (article, 2025-03-03)
Field: Materials Science — Materials Chemistry

Unlocking prediction and optimal design of CO2 methanation catalysts via active learning-enhanced interpretable ensemble learning Methanation ; Catalysis ; Ensemble learning ; Computer science ; Artificial intelligence ; Machine learning ; Chemistry ; Environmental science ; Organic chemistry Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Catalysis and Oxidation Reactions
Authors: Mengke Li | Zijian Chen | Kunkun Liu | Qi He | Shi‐Jian Su
Source: FlexMat. (article, 2025-06-06)
Field: Materials Science — Materials Chemistry

Engineering room‐temperature phosphorescence in purely organic materials through isomeric molecular packing and intermolecular interactions Abstract Achieving control over room‐temperature phosphorescence (RTP) performance through delicate molecular engineering and intermolecular interactions is of great significance for advancing RTP research. In this study, a series of isomers containing up to four compounds were synthesized by integrating a tetrahydroquinoline substituent at different positions of a phenoxathiine core. All compounds exhibit afterglow RTP emission in the crystalline state, attributed to diverse intermolecular interactions that stabilize triplet excitons. Notably, the variation in substitution positions leads to distinct intermolecular interactions, enabling fine‐tuned RTP properties through strategic molecular engineering. Among them, the isomer 2,1‐PXTACR, which exhibits robust intermolecular interactions, achieves an exceptional afterglow duration exceeding 5 s and an average phosphorescence lifetime of 310 ms. Furthermore, the specific role of the solid‐state environment in stabilizing triplet excitons is systematically elucidated in this work. The molecular modulation strategy established herein provides valuable insights into the structure‐property relationships governing RTP materials and offers a rational approach for developing high‐performance purely organic phosphorescent systems. Phosphorescence ; Intermolecular force ; Materials science ; Intermolecular interaction ; Chemistry ; Organic chemistry ; Physics ; Molecule ; Optics ; Fluorescence Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Molecular Sensors and Ion Detection
Authors: Tao Ban | Lingjing Yu | Rushuo Li | Chang‐An Wang | Jing Lin | Juan Chen | Xinmeng Xu | Zhenghao Wang | Hongyi Gao | Ge Wang
Source: Carbon Neutralization (article, 2025-03-01)
Field: Materials Science — Materials Chemistry

Microenvironment Modulation for Electronic Structure of Atomically Dispersed Ir Species in Metal–Organic Frameworks Toward Boosting Catalytic DCPD Hydrogenation Performance ABSTRACT The fine‐tuning of the electronic structure and local environment surrounding the atomically dispersed metal centers is crucial in catalysis but remains a grand challenge that requires in‐depth exploration. In this study, atomically dispersed Ir species were incorporated into a series of UiO‐type metal−organic frameworks via the strong metal–support interactions (SMSI), and their electronic state was precisely modulated by regulating the metal‐oxo clusters (Ce, Zr, and Hf) and organic ligands (BDC‐X, where X = ‐H, ‐NH 2 , ‐Me, or ‐NO 2 ) for enhancing their catalytic performance for dicyclopentadiene (DCPD) hydrogenation. The optimized Ir@Ce‐UiO‐66‐NO 2 effectively transforms DCPD into tetrahydrodicyclopentadiene (THDCPD), giving a 100% DCPD conversion and over 99% THDCPD selectivity, far superior to the corresponding counterparts. Experimental and theoretical results jointly demonstrated that Ce‐oxo clusters with unique Ce III /Ce IV redox pairs can facilitate the electron transfer to Ir species. Furthermore, electron‐withdrawing ‐NO 2 groups play a crucial role in increasing the Ce III /Ce IV ratio, promoting the efficient electron uptake by the MOF support and leading to a low electron density around Ir species, which enhances stronger interactions between substrate molecules and active sites and contributes to the excellent catalytic activity. The findings presented in this work provide valuable insights into the rational design of advanced heterogeneous catalysts by leveraging the unique redox properties and electronic structure modulation capabilities of MOF supports. Metal-organic framework ; Boosting (machine learning) ; Catalysis ; Modulation (music) ; Materials science ; Metal ; Nanotechnology ; Chemistry ; Organic chemistry ; Computer science ; Metallurgy ; Physics Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions ; Electrocatalysts for Energy Conversion
Authors: Said Alamos-Musre | Daniel Beltrán-Chacana | Juan Moyano | Valeria Márquez‐Miranda | Yorley Duarte | Sebastián Miranda‐Rojas | Yusser Olguín | Juan A. Fuentes | Fernando D. González‐Nilo | Carolina Otero
Source: Pharmaceutics (review, 2025-07-18)
Field: Materials Science — Polymers and Plastics

From Structure to Function: The Promise of PAMAM Dendrimers in Biomedical Applications PAMAM dendrimers are distinguished by their capacity for functionalization, which enhances the properties of the compounds they transport, rendering them highly versatile nanoparticles with extensive applications in the biomedical domain, including drug, vaccine, and gene delivery. These dendrimers can be internalized into cells through various endocytic mechanisms, such as passive diffusion, clathrin-mediated endocytosis, and caveolae-mediated endocytosis, allowing them to traverse the cytoplasm and reach intracellular targets, such as the mitochondria or nucleus. Despite the significant challenge posed by the cytotoxicity of these nanoparticles, which is contingent upon the dendrimer size, surface charge, and generation, numerous strategies have been documented to modify the dendrimer surface using polyethylene glycol and other chemical groups to temporarily mitigate their cytotoxic effects. The potential of PAMAM dendrimers in cancer therapy and other biomedical applications is substantial, owing to their ability to enhance bioavailability, pharmacokinetics, and pharmacodynamics of active ingredients within the body. This underscores the necessity for further investigation into the optimization of internalization pathways and cytotoxicity of these nanoparticles. This review offers a comprehensive synthesis of the current literature on the diverse cellular internalization pathways of PAMAM dendrimers and their cargo molecules, emphasizing the mechanisms of entry, intracellular trafficking, and factors influencing these processes. Dendrimer ; Endocytosis ; Internalization ; Endocytic cycle ; Drug delivery ; Cytotoxicity ; Nanotechnology ; Chemistry ; Clathrin ; Intracellular ; Cell biology ; Biophysics ; Materials science ; Biochemistry ; Cell ; Biology ; In vitro Dendrimers and Hyperbranched Polymers ; RNA Interference and Gene Delivery ; Advanced biosensing and bioanalysis techniques
Authors: Kyriaki Koupepidou | Aizhamal Subanbekova | Michael J. Zaworotko
Source: Chemical Communications (review, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Functional flexible adsorbents and their potential utility Physisorbents are poised to address global challenges such as CO<sub>2</sub> capture, mitigation of water scarcity and energy-efficient commodity gas storage and separation. Rigid physisorbents, <i>i.e.</i> those adsorbents that retain their structures upon gas or vapour exposure, are well studied in this context. Conversely, cooperatively flexible physisorbents undergo long-range structural transformations stimulated by guest exposure. Discovered serendipitously, flexible adsorbents have generally been regarded as scientific curiosities, which has contributed to misconceptions about their potential utility. Recently, increased scientific interest and insight into the properties of flexible adsorbents has afforded materials whose performance suggests that flexible adsorbents can compete with rigid adsorbents for both storage and separation applications. With respect to gas storage, adsorbents that undergo guest-induced phase transformations between low and high porosity phases in the right pressure range can offer improved working capacity and heat management, as exemplified by studies on adsorbed natural gas storage. For gas and vapour separations, the very nature of flexible adsorbents means that they can undergo induced fit mechanisms of guest binding, <i>i.e.</i> the adsorbent can adapt to a specific adsorbate. Such flexible adsorbents have set several new benchmarks for certain hydrocarbon separations in terms of selectivity and separation performance. This Feature Article reviews progress made by us and others towards the crystal engineering (design and control) of flexible adsorbents and addresses several of the myths that have emerged since their initial discovery, particularly with respect to those performance parameters of relevance to natural gas storage, water harvesting and hydrocarbon gas/vapour separation. Adsorption ; Chemistry ; Combinatorial chemistry ; Biophysics ; Nanotechnology ; Materials science ; Organic chemistry ; Biology Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Carbon Dioxide Capture Technologies
Authors: Yang Xu | Ruiyang Tan | Xiaolin Jiang | L. Bo | Yandong Wang | Haocheng Xu | Ping Chen | Kai Xi
Source: Advanced Functional Materials (article, 2025-01-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Hierarchical Composite Polyimide Aerogels with Hyperbranched Siloxane for High Electromagnetic Wave Absorption Abstract Hierarchical pore structures offer a promising strategy for developing high‐performance electromagnetic wave (EMW) absorption materials with a broad effective absorption bandwidth (EAB, reflection loss −10 dB) and reduced thickness. In this work, hyperbranched siloxane (HBPSi), featuring unparalleled 3D structure and high thermal stability, is integrated into polyimide (PI)/carbon nanotube (CNT) composite aerogels to fabricate a hierarchical pore architecture simply, resulting composite PI aerogels with macro‐mesoporous structures exhibit exceptional EMW absorption, excellent mechanical properties, and low thermal conductivities, even with a minimal CNT content of just 7.45 wt.%. This intricate hierarchical pore structure of composite PI aerogels optimizes impedance matching with air, signifying augmented multiple reflections and scattering in the 3D porous structure, thus, the composite PI aerogel with a low density (0.123 g cm −3 ), minimum reflection loss (RL min ) of −51.13 dB and an EAB of 4.4 GHz at a matching thickness of 3.4 mm. The innovative construction of PI/CNT composite aerogels featuring hierarchical structures provides a promising avenue for the advancement of high‐efficiency EMW absorption materials. Materials science ; Polyimide ; Siloxane ; Composite number ; Absorption (acoustics) ; Composite material ; Electromagnetic radiation ; Aerogel ; Polymer ; Optics ; Layer (electronics) Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Dielectric materials and actuators
Authors: Chengxiang Shi | Jia‐Ming Jin | Ru‐Jia Wang | Wen‐Cheng Chen | Chun‐Lin Sun | Shaomin Ji | Yanping Huo | Hao‐Li Zhang
Source: Advanced Materials (article, 2025-05-13)
Field: Chemistry — Organic Chemistry

Highly Efficient Narrowband Circularly Polarized Luminescence from Discrete Supramolecular Aggregates Achieving narrowband emission, high efficiency, and circularly polarized luminescence (CPL) in organic light-emitting diodes (OLEDs) remains a significant challenge. In this study, a discrete supramolecular dimerization strategy is presented to overcome this limitation. By incorporating a helical arylamine with a sterically demanding configuration into a multi-resonance narrowband emitter, the formation of a unique dimeric structure in the solid state is enabled. Unlike conventional multi-resonance emitters prone to aggregation-caused quenching and continuous stacking, the CPL emitters form discrete, well-separated dimers. This distinct supramolecular arrangement not only preserves high photoluminescence quantum yield and narrowband emission but also amplifies CPL signals by optimizing intermolecular electronic coupling. OLEDs incorporating these enantiomers at a 10 wt.% doping level exhibit outstanding performances, including a narrow full-width at half-maximum of 30 nm, maximum external quantum efficiencies (EQE) of 33.5% and 32.4%, and impressive electroluminescence dissymmetry factors (g<sub>EL</sub>) of +8.7 × 10<sup>-3</sup> and -9.1 × 10<sup>-3</sup>, respectively. Remarkably, increasing the doping concentration to 20 wt.% further boosts the g<sub>EL</sub> values to +1.6 × 10<sup>-2</sup> and -1.8 × 10<sup>-2</sup>. This enhancement leads to Figures of Merit (EQE × |g<sub>EL</sub>|) of 3.71 × 10<sup>-3</sup> and 4.12 × 10<sup>-3</sup>, among the highest values for CPL devices. Materials science ; OLED ; Narrowband ; Photoluminescence ; Luminescence ; Electroluminescence ; Optoelectronics ; Quantum yield ; Quantum efficiency ; Supramolecular chemistry ; Stacking ; Quenching (fluorescence) ; Doping ; Intermolecular force ; Nanotechnology ; Crystallography ; Optics ; Nuclear magnetic resonance ; Fluorescence ; Crystal structure ; Chemistry ; Molecule ; Physics Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research
Authors: Qicai Mei | Hongyao Xie | Jiabei Liu | Yixuan Wang | Jingjing Cui | Lin Liao | Chengyun Liao | Weibin Xu | Songlin Li | Qingjie Zhang | Xinfeng Tang | Gangjian Tan
Source: Advanced Energy Materials (article, 2025-04-25)
Field: Materials Science — Materials Chemistry

Unveiling the Role of Nontrivial Electronic Structure and Lattice Softening in the Excellent Thermoelectric Performance of MnGeTe<sub>2</sub> Alloys near the Ioffe–Regel Limit Abstract State‐of‐the‐art thermoelectric materials typically exhibit high charge carrier mobility. However, this study reveals an exception in MnGeTe 2 alloys, where the room‐temperature hole mobility is intrinsically low, approaching the Ioffe–Regel limit. Through heavy alloying with AgSbTe 2 , the electronic band structure of MnGeTe 2 transitions from a single valence band to multiple bands, driven by enhanced spin‐orbit coupling due to the incorporation of heavier Ag and Sb elements. This electronic restructuring increases the density of states effective mass by 50%, from 10 m e to 15 m e , significantly enhancing the Seebeck coefficient despite higher hole concentrations. Remarkably, the carrier mobility remains unchanged, as the mean free path of charge carriers has already reached its minimum. Additionally, heavy alloying induces lattice softening in MnGeTe 2 , as confirmed by sound velocity measurements. This lattice softening, combined with the alloying effect, reduces the lattice thermal conductivity to its amorphous limit. Further optimization of the Ag/Sb ratio enables precise tuning of carrier density, resulting in an exceptional peak ZT value of 1.7 at 868 K for the Mn 0.7 Ge 0.7 Ag 0.2 Sb 0.4 Te 2 sample — a 60% improvement over pristine MnGeTe 2 . This work demonstrates the promise of low‐mobility systems near the Ioffe–Regel limit for high‐performance thermoelectrics, revealing synergistic electronic–lattice interactions. Materials science ; Thermoelectric effect ; Condensed matter physics ; Thermoelectric materials ; Electron mobility ; Charge carrier ; Seebeck coefficient ; Amorphous solid ; Effective mass (spring–mass system) ; Density of states ; Lattice constant ; Electronic structure ; Lattice (music) ; Thermal conductivity ; Thermodynamics ; Optoelectronics ; Crystallography ; Composite material ; Physics Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Perovskite Materials and Applications