jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiangfu Niu | Shuwei Li | Zheyu Zhang | Haohong Duan | Rui Zhang | Jianqiu Li | Liang Zhang
Source: ACS Catalysis (article, 2025-02-26)
Field: Materials Science — Materials Chemistry

Accelerated Optimization of Compositions and Chemical Ordering for Bimetallic Alloy Catalysts Using Bayesian Learning Alloy materials are crucial to various applications, including catalysis and energy storage, due to their superior performance, cost-efficiency, and tunable properties. However, the vast compositional space and complex chemical ordering of alloys pose significant challenges in identifying the optimal material designs. We present an active learning framework utilizing Bayesian optimization to streamline the discovery of high-performance alloy materials. Applying this framework to PtNi oxygen reduction reaction (ORR) catalysts, we successfully identified the global optimal structures featuring a Pt shell and a PtNi core. Our approach was further extended to explore different morphologies and compositions, revealing the most favorable chemical orderings for ORR. This work provides a comprehensive strategy for the accelerated design of multicomponent alloy materials and highlights the critical role of chemical ordering in optimizing the structure–performance relationship, facilitating the development of high-performance catalysts for energy applications. Bimetallic strip ; Catalysis ; Bayesian optimization ; Alloy ; Materials science ; Bayesian probability ; Computer science ; Chemical engineering ; Chemistry ; Artificial intelligence ; Metallurgy ; Organic chemistry ; Engineering Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Catalytic Processes in Materials Science
Authors: Shohreh Faridi | Samad Razzaq | Diwakar Singh | Ling Meng | Francesc Viñes | Francesc Illas | Kai S. Exner
Source: Journal of Materials Chemistry A (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Trends in competing oxygen and chlorine evolution reactions over electrochemically formed single-atom centers of MXenes Single-atom catalysts (SACs) have garnered widespread attention in the catalysis community due to their ability to catalyze transformations relevant to energy conversion and storage with high activity and selectivity and maximum atomic efficiency. MXenes ; Oxygen evolution ; Chlorine ; Oxygen atom ; Oxygen ; Atom (system on chip) ; Chemistry ; Materials science ; Nanotechnology ; Electrochemistry ; Metallurgy ; Physical chemistry ; Computer science ; Electrode ; Organic chemistry MXene and MAX Phase Materials ; Ammonia Synthesis and Nitrogen Reduction ; Advanced Memory and Neural Computing
Authors: Alexandra Nicolae-Maranciuc | Dan Chicea
Source: Gels (review, 2025-09-02)
Field: Materials Science — Materials Chemistry

Polymeric Systems as Hydrogels and Membranes Containing Silver Nanoparticles for Biomedical and Food Applications: Recent Approaches and Perspectives Silver nanoparticles (AgNPs) have garnered significant attention due to their potent antimicrobial properties and broad-spectrum efficacy against pathogens. Recent advances in polymer science have enabled the development of AgNPs-integrated hydrogels and membranes, offering multifunctional platforms for biomedical and food-related applications. This review provides a comprehensive overview of recent strategies for synthesizing and incorporating AgNPs into polymeric matrices, highlighting both natural and synthetic polymers as carriers. The structural and functional properties of these nanocomposite systems, such as biocompatibility, mechanical stability, controlled silver ion release, and antimicrobial activity, are critically examined. The focus is placed on their application in wound healing, drug delivery, food packaging, and preservation technologies. Challenges such as cytotoxicity, long-term stability, and regulatory concerns are discussed alongside emerging trends and safety paradigms. This work underscores the potential of AgNPs-polymer hybrids as next-generation materials and outlines future directions for their sustainable and targeted application in biomedical and food systems. Self-healing hydrogels ; Nanotechnology ; Materials science ; Membrane ; Nanoparticle ; Silver nanoparticle ; Chemistry ; Polymer chemistry Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Electrospun Nanofibers in Biomedical Applications
Authors: Chang‐Sheng Kuai | Yuanrui Wang | Ting Yang | Xiao‐Feng Wu
Source: Journal of the American Chemical Society (article, 2025-02-19)
Field: Chemistry — Organic Chemistry

Multimodal Precise Control Over Multiselective Carbonylation of 1,3-Enynes Efficiently constructing structurally diverse and complex organic molecules through selective catalytic functionalization is a central goal in synthetic chemistry, yet achieving precise control over multiple reactive centers in multisite substrates remains a formidable challenge. Building on foundational advances in single- and dual-selective transformations, we report a multimodal strategy for the selective carbonylation of 1,3-enynes, a versatile class of multisite substrates. Through meticulous fine-tuning of the catalytic conditions, our approach enables five distinct regio- and stereoselective carbonylative transformations, including direct functionalization (1,2- and 2,1-hydroaminocarbonylation) and tandem cyclization pathways (2,4-, 1,3-, and 2,3-carbonylation). Furthermore, mechanistic studies suggested that multidimensional precise regulation enables the seamless relay of up to three tandem reactions (hydroaminocarbonylation-hydroamination-transamination) with exceptional accuracy. This unified platform not only establishes a robust framework for tackling the enduring challenges of selectivity control in multisite substrates but also broadens the chemical space accessible through 1,3-enyne transformations, exemplifying atom- and step-economic principles and paving the way for transformative advancements in drug discovery, materials science, and beyond. Chemistry ; Carbonylation ; Combinatorial chemistry ; Organic chemistry ; Carbon monoxide ; Catalysis Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Asymmetric Hydrogenation and Catalysis
Authors: Jingyi Feng | Yingzhen Wei | Xiao Li | Qifei Wang | Bolun Wang | Yunyu Guo | Binyao Feng | Enquan Jin | Jihong Yu
Source: Angewandte Chemie International Edition (article, 2025-06-10)
Field: Materials Science — Materials Chemistry

3D‐Printed COF/Zeolite Composites for Augmented Photocatalytic Hydrogen Peroxide Production Covalent organic frameworks (COFs), characterized by high porosity and fine-tuned structures, are promising photocatalysts for hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) production. However, their hydrophobic nature restricts the mass transfer in water, presenting challenges in achieving high performance. Coupling COFs with hydrophilic zeolites can potentially advance H<sub>2</sub>O<sub>2</sub> production, yet integrating these two distinct types of porous materials is challenging. Herein, we first applied 3D printing technology to fabricate COF/zeolite composite catalysts, which enabled superior photosynthesis of H<sub>2</sub>O<sub>2</sub>. By precisely optimizing binders and prepolymerization conditions, homogeneous inks composed of zeolite nanocrystals and initial polymeric precursors were prepared with appropriate rheology for 3D printing. The resultant monolith with honeycomb-like open-channels was favorable for the in-situ growth and crystallization of COF by facilitating the efficient molecular transfer of condensing agents and large covalent segments during solvothermal post-treatment. Mechanistic studies indicated that introducing zeolites enhanced the hydrophilicity and O<sub>2</sub> affinity within the composite, favoring the oxygen reduction reaction pathway. Consequently, the photosynthesis of H<sub>2</sub>O<sub>2</sub> by the COF/zeolite composite was markedly improved by 52% compared to the bare COFs. This work provides a facile way to integrate COFs and zeolites by 3D printing, which may open diverse applications of such composites by taking advantage of both merits. Hydrogen peroxide ; Photocatalysis ; Zeolite ; Materials science ; Composite material ; Chemical engineering ; Catalysis ; Chemistry ; Organic chemistry ; Engineering Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Congcong Yin | Muning Chen | Ziyin Zhang | Kai Liu | Jinglin Gao | Xin Zhao | Yuping Wu | Yong Wang
Source: Science Advances (article, 2025-08-06)
Field: Materials Science — Materials Chemistry

Light-activated 3D covalent organic framework membranes with adaptive pores for CO <sub>2</sub> recognition and separation Creation of membrane channels capable of recognizing diverse molecules is desirable for advancing molecular transport and separation, but it remains difficult to precisely control their conformation and achieve dynamic adaption to specific molecules. Here, we demonstrate fine-tuning the pore environment within 3D covalent organic framework (COF) that can precisely control its pore size and polarity to recognize CO<sub>2</sub>. The pores are integrated with azobenzene units with photo-adaptable trans-to-cis isomerization, enabling dynamic pore size regulation at angstrom scale. Moreover, the isomerization induces drastic changes in intrapore polarity, which exert profound effects on the intermolecular affinity through the dipole-quadrupole interaction. Featuring these dynamic natures, the 3D COF membrane cooperating the size exclusion effect with a molecular recognition ability toward CO<sub>2</sub>. As a result, light-gating separation experiments show the superior CO<sub>2</sub> capture performance with a N<sub>2</sub>/CO<sub>2</sub> selectivity of 27.6. Theoretical calculations reveal that cis-state azobenzene can reduce the electron transfer barrier from azobenzene to CO<sub>2</sub>, thereby providing a molecular recognition pathway. Azobenzene ; Isomerization ; Membrane ; Covalent organic framework ; Molecular recognition ; Molecule ; Intermolecular force ; Chemical physics ; Chemistry ; Gating ; Covalent bond ; Polarity (international relations) ; Molecular dynamics ; Dipole ; Materials science ; Computational chemistry ; Biophysics ; Catalysis ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Jefrin M. Davidraj | CI Sathish | Ajanya M. Ruban | Vibin Perumalsamy | V. Narayanan | Xiaojiang Yu | Mark B. H. Breese | Jiabao Yi | Ajayan Vinu
Source: Carbon (article, 2025-05-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Functionalized nanoporous biocarbon derived from garlic waste for enhanced CO2 capture and supercapacitor performance Nanoporous activated biocarbons derived from biomass offer a sustainable alternative to traditional carbon materials in various applications. Even though multiple methods are available to prepare these carbon materials with different biomasses and activating agents, there are still many challenges such as optimizing pore structure, surface functionalization control, and maintaining high electrical conductivity which are critical to achieve high performance in energy storage applications. These challenges can be overcome by choosing the appropriate biomass with different chemical structure and composition. Herein, we use food waste garlic to synthesize nanoporous biocarbon through the activation process using potassium hydroxide (KOH) as an activating agent. The resulting biocarbon exhibited a high specific surface area of 3449.2 m 2 g −1 and a pore volume of 1.67 cm 3 g −1 , together with sulfur and oxygen functionalities. Pyrolysis was employed to fine-tune the pore structure, achieving a balance of microporosity and mesoporosity, which are beneficial for energy storage and carbon capture applications. The nanostructured materials delivered exceptional CO 2 adsorption capacity at low (5.25 mmol/g at 1 bar) and high pressure (30.6 and 24.9 mmol/g at 0 and 25 °C at 30 bar), making it a promising sorbent for both post-combustion and pre-combustion CO 2 capture. The breakthrough studies combined with the dynamic adsorption models like the Yoon-Nelson and Thomas models demonstrated superior CO 2 capture and rate constant for practical applications. Furthermore, the biocarbon revealed excellent electrochemical performance as a supercapacitor electrode with a specific capacitance of 262 F/g at 0.5 A g −1 and stability over 10,000 cycles with excellent retention and coulombic efficiency. The presence of oxygen and sulfur functionalities enhanced hydrophilicity and wettability, contributing to the superior electrochemical performance. The study highlights the potential of functionalized nanoporous biocarbon with a tunable porous structure derived from waste biomass as a sustainable and efficient material for CO 2 capture and energy storage applications. Supercapacitor ; Nanoporous ; Materials science ; Waste management ; Nanotechnology ; Chemistry ; Engineering ; Electrochemistry ; Electrode Supercapacitor Materials and Fabrication ; Catalytic Processes in Materials Science ; Carbon Dioxide Capture Technologies
Authors: Maxime Poncet | Laura Cuevas-Contreras | Yating Ye | Laure Guénée | Carlos M. Cruz | Claude Piguet | Juan‐Ramón Jiménez
Source: Journal of the American Chemical Society (article, 2025-06-28)
Field: Chemistry — Organic Chemistry

Exploring the Role of the Nephelauxetic Effect in Circularly Polarized Luminescence of Chiral Chromium(III) Complexes A novel chiral chromium(III) molecular ruby [Cr(qpp)<sub>2</sub>]<sup>3+</sup> (qpp = <i>N</i>-methyl-<i>N</i>-(pyridin-2-yl)-6-(quinolin-8-yl)pyridin-2-amine) has been synthesized, enantiomerically resolved, and fully characterized. The circularly polarized luminescence (CPL) spectra revealed two emission bands of opposite polarization in the near-infrared region (700-800 nm), corresponding to the metal-centered transitions Cr(<sup>2</sup>T(1) → <sup>4</sup>A<sub>2</sub>) and Cr(<sup>2</sup>E(1) → <sup>4</sup>A<sub>2</sub>). Notably, the dissymmetry factor <i>g</i><sub>lum</sub> reached 0.11 for the former transition, which is among the highest reported for chromium(III) systems. Comparison with structurally related homo- and heteroleptic chromium(III) complexes underscores the important role of the nephelauxetic effect in tuning CPL properties. Increased metal-ligand covalency, indicative of a stronger nephelauxetic effect, enhances orbital mixing and modifies the electronic character of the emissive states. These changes influence both electric and magnetic transition dipole moments, leading to noticeable variations in dissymmetry factor <i>g</i><sub>lum</sub>. Altogether, these observations highlight the potential of fine-tuning metal-ligand covalency as a rational strategy for optimizing the chiroptical properties of chromium(III) complexes, with promising implications for bioimaging, molecular probes, and circularly polarized optoelectronic devices. Chemistry ; Chromium ; Luminescence ; Transition metal ; Ligand (biochemistry) ; Metal ; Circular polarization ; Crystallography ; Dipole ; Electron configuration ; Photochemistry ; Stereochemistry ; Optoelectronics ; Physics ; Optics ; Catalysis ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection
Authors: Peitao Hu | Jingren Xu | Shun Dong | Kaixuan Gui | Ping Hu | Xinghong Zhang | Yanchun Zhou
Source: Journal of Material Science and Technology (article, 2025-06-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Compositional and structural engineering of multicomponent borides hollow microspheres with superior microwave absorption performance Microwave ; Microsphere ; Absorption (acoustics) ; Materials science ; Optoelectronics ; Process engineering ; Composite material ; Chemical engineering ; Computer science ; Engineering ; Telecommunications Electromagnetic wave absorption materials ; MXene and MAX Phase Materials ; Advanced ceramic materials synthesis
Authors: Florian Gillissen | Michaël Lobet | Jennifer Dewalque | Pierre Colson | Gilles Spronck | R. Gouttebaron | Mathieu Duttine | Brandon Faceira | Aline Rougier | Luc Henrard | Rudi Cloots | Anthony Maho
Source: Advanced Optical Materials (article, 2025-02-13)
Field: Materials Science — Polymers and Plastics

Mixed Molybdenum–Tungsten Oxide as Dual‐Band, VIS–NIR Selective Electrochromic Material Abstract The energy efficiency of smart windows can be greatly improved by integrating dual‐band electrochromic materials based on nanostructured doped metal oxides, as these allow for the dynamic and independent control of light and heat supplies in buildings, respectively, related to transmitted visible (VIS) and near‐infrared (NIR) solar radiations. Mixed molybdenum–tungsten oxides Mo y W 1− y O 3− δ “MoWOx” are considered as innovative compounds in this context: in comparison with parent WO 3− δ formulations, a remarkable increase of unpaired electrons can be obtained from the formation of a larger amount of both reduced species and oxygen vacancies during the synthetic process of MoWOx materials, with a consequently boosted intensity of light absorption by 850–900 nm wavelengths. Consecutively, spin‐coated films obtained from MoWOx structures, solvothermally synthesized for 1 h from 2/1 Mo/W atomic ratios, are shown to be electrochromically commutable through a noticeable VIS‐darkened and NIR‐transparent warm state, while WO 3− δ benchmarks classically evolve between bright (VIS‐ and NIR‐bleached), cool (VIS‐bleached, NIR‐opaque), and dark (VIS‐ and NIR‐opaque) states. All in all, such advanced optical functionalities are of high interest for fine‐tuning the selectivity and improving the efficiency of electrochromic fenestration solutions, further improving their capacity to adapt to different climates, seasons, and user preferences. Electrochromism ; Materials science ; Tungsten oxide ; Molybdenum ; Tungsten ; Molybdenum oxide ; Optoelectronics ; Inorganic chemistry ; Nanotechnology ; Metallurgy ; Electrode ; Physical chemistry Transition Metal Oxide Nanomaterials ; Conducting polymers and applications ; Gas Sensing Nanomaterials and Sensors
Authors: Gloria Vigueras | Eduardo Izquierdo-García | Elena de la Torre‐Rubio | Diego Abad-Montero | Maria Dolores Santana | Vicente Marchán | José Ruiz
Source: Inorganic Chemistry Frontiers (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Metal–coumarin derivatives as promising photosensitizers: unlocking their cancer phototherapy potential Metal–coumarin photosensitizers enhance ROS generation and phototoxicity, offering promising solutions for cancer phototherapy. Coumarin ; Cancer ; Chemistry ; Photodynamic therapy ; Combinatorial chemistry ; Medicine ; Organic chemistry ; Internal medicine Free Radicals and Antioxidants ; Synthesis and biological activity ; Photodynamic Therapy Research Studies
Authors: Yan Guo | Qixin Zhou | Li Wang | Ziqi Deng | David Lee Phillips | Chuyang Y. Tang | Yongfa Zhu
Source: Nature Communications (article, 2025-07-08)
Field: Materials Science — Materials Chemistry

Enhanced hydrogen peroxide photosynthesis via charge-complementary π-electron sites Organic photocatalysts with porphyrin conjugated chromophore core are promising for artificial hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) photosynthesis, but the lack of bottom-up paradigm for oxygen (O<sub>2</sub>) adsorption sites hinders their activity. Here, we introduce imidazole groups as π-electron sites with charge-complementarity to the O<sub>2</sub> molecules, enhancing O<sub>2</sub> binding via sub-atomically mirrored electrostatic cooperative π-π dispersion forces. In situ spectroscopy and theory reveal that the ~2 Å linear δ<sup>+</sup>-δ<sup>-</sup>-δ<sup>+</sup> domain of the imidazole substituent exhibits 2.8-folds stronger O<sub>2</sub> adsorption than neutral π-electron substituents, accompanied by the generation of energetically peroxide intermediates. Consequently, imidazole-substituted porphyrin photocatalysts achieve a solar-to-chemical conversion efficiency of 1.85% using only H<sub>2</sub>O and O<sub>2</sub>. In scalable membranes with photocatalysts, enabling daily photosynthetic production of 80 L m<sup>-2</sup> of Fenton-applicable H<sub>2</sub>O<sub>2</sub> solution. This work offers a strategy to modulate the electrostatic distribution of oxygen photoreduction sites, providing insights into overcoming gas activation rate-limiting steps in photocatalytic processes. Hydrogen peroxide ; Photosynthesis ; Electron ; Chemistry ; Artificial photosynthesis ; Charge (physics) ; Photochemistry ; Biophysics ; Nanotechnology ; Materials science ; Biology ; Physics ; Biochemistry ; Catalysis ; Photocatalysis Porphyrin and Phthalocyanine Chemistry ; Conducting polymers and applications ; Analytical Chemistry and Sensors
Authors: Musa M. Zorab | Amjad Mahmood Qadir | A. R. Ahmed
Source: Cellular and Molecular Biology (review, 2025-02-02)
Field: Materials Science — Polymers and Plastics

Dendrimers as drug delivery vehicles: a comprehensive review Dendrimers are chemical compounds that have functional groups on their surface and a hyperbranched structure. It is simple to promote the functionality of dendrimers and produce a variety of biocompatible products by altering their terminal groups. These materials have exceptional physicochemical characteristics that make them more beneficial in the administration of medications. They have a vigorous amount of potential as agents for nanomedicine applications because of their rare properties, which compose internal cavities, strong reactivity, globular form, solubility in water, and nanoscale size. They might also be synthesized easily. In-depth information about dendrimer composition and classifications, synthesis, and applications in nanomedicine, particularly drug delivery, is mentioned in this paper. Dendrimers are chiefly categorized by their functional groups, which permit for concise encapsulation of active compounds and structural imitatively of biomaterials. A rare property not often seen in other polymers serves to stabilize the surface of dendrimers to broaden their solubility in water. Dendritic molecules own a different variety of applications, such as dendrimers, dendrons, dendronized polymers, and hyperbranched polymers, which are organized based on their molecular weight. The role-play of dendrimers' is the capability to attach a broad range of chemical entities and their ability to shift pharmacokinetic and pharmacodynamic features through tailored drug delivery. To sum up, this study bolded how dendrimers' intricate structure and versatility make them excellent drug delivery vehicles since they may exactly modify their properties to reach special requirements. Drugs can be aimed at neuroinflammatory disorders and made more soluble and stable by dendrimers, which also deliver for a diversity of modes of delivery. Additionally, they show attractive ability in gene transfection and sensor production, drawing near their potential for a difference of usages in industries including pesticide delivery and medicine. With the potential to send out gene therapy, medicine delivery, and other specialties of science and medicine, dendrimers are becoming a huge crucial in the pharmaceutical and medical industries through the next research and clinical investigations. Dendrimer ; Drug delivery ; Drug ; Nanotechnology ; Chemistry ; Pharmacology ; Medicine ; Materials science ; Organic chemistry Dendrimers and Hyperbranched Polymers ; Computational Drug Discovery Methods ; Diverse Scientific Research Studies