jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Feng Fu | Qingqing Li | Fangrong Wang | Jie Hu | Tiantian Wang | Yun‐Pei Liu | Weihong Xu | Zhili Lin | Fu‐Qiang Gong | Qiyuan Fan | Jeff Z. Pan | Ye Wang | Jun Cheng
Source: National Science Review (article, 2025-07-08)
Field: Chemistry — Inorganic Chemistry

Synergizing a knowledge graph and large language model for relay catalysis pathway recommendation Relay catalysis integrates multiple catalytic reactions to efficiently transform intermediates and enhance conversion and selectivity. However, designing these pathways and multifunctional catalysts is often lengthy and costly, heavily relying on in-depth literature analysis by experienced researchers. To address this, we developed an approach that combines a knowledge graph (KG) and large language models (LLMs) to automatically recommend multistep catalytic reaction pathways. Our method involves using an LLM-assisted workflow for data acquisition and organization, followed by the construction of a detailed catalysis knowledge graph (Cat-KG). After querying the Cat-KG, promising relay catalysis pathways are identified by applying scoring rules informed by expertise in relay catalysis. The LLM then transforms the structured pathways and reaction condition data into readable chemical equations and descriptions for chemists. This step integrates catalysis knowledge from the Cat-KG and helps avoid LLM-induced hallucinations by using reliable information. The method efficiently recommended relay catalysis pathways for ethylene, ethanol, 2,5-furandicarboxylate and other targets within minutes, identifying pathways consistent with reported ones while using different reaction conditions, validating its effectiveness. Thus, this strategy can extrapolate known and novel relay catalysis pathways, showcasing its potential for application in pathway selection. Relay ; Computer science ; Graph ; Knowledge graph ; Catalysis ; Chemistry ; Theoretical computer science ; Artificial intelligence ; Physics ; Biochemistry Asymmetric Hydrogenation and Catalysis ; Catalysts for Methane Reforming ; Machine Learning in Materials Science
Authors: Xiu-Qun Wang | Yan Chong | Masatoshi Mitsuhara | Nobuhiro Tsuji
Source: International Journal of Plasticity (article, 2025-09-06)
Field: Materials Science — Materials Chemistry

Novel approach to achieve gigapascal level yield strength and large uniform elongation in metastable β-Ti alloys Materials science ; Elongation ; Metastability ; Yield (engineering) ; Metallurgy ; Composite material ; Ultimate tensile strength Titanium Alloys Microstructure and Properties ; Intermetallics and Advanced Alloy Properties ; Advanced materials and composites
Authors: Francis K. Migwi | Ayanda Madlala | George S. Nyamato | Stephen O. Ojwach
Source: Applied Organometallic Chemistry (article, 2025-05-02)
Field: Chemistry — Organic Chemistry

Cobalt (II) and Nickel (II) Complexes of Substituted (Pyrazolyl)amine Ligands: Structural Characterization and Ethylene Oligomerization Studies ABSTRACT The cobalt (II) and nickel (II) complexes of the general formula [Co( L1 )Cl 2 ] ( Co1 ), [Co( L2 )Cl 2 ] ( Co2 ), [Co( L3 )Cl 2 ] ( Co3 ), [Ni( L1 )Br 2 ] ( Ni1 ), and [Ni( L2 )Br 2 ] ( Ni2 ) were prepared by the reaction of either CoCl 2 or [NiBr 2 (DME)] metal salts with the (pyrazolyl)amine ligands, N ‐benzyl‐2‐(3,5‐dimethyl‐1H‐pyrazol‐1‐yl)ethan‐1‐amine ( L1 ), 2‐(3,5‐dimethyl‐1H‐pyrazol‐1‐yl)‐ N ‐(2‐methyl‐benzyl)ethan‐1‐amine ( L2 ) and 2‐(3,5‐diphenyl‐1H‐pyrazol‐1‐yl)‐ N ‐(2‐methylbenzyl)ethan‐1‐amine ( L3 ). The new compounds were characterized using NMR spectroscopy (for ligands), IR spectroscopy, mass spectrometry, elemental analysis and single crystal X‐ray crystallography. The bidentate coordination modes of ligands L1 ‐ L3 to form monometallic complexes was confirmed by the solid‐state structures of Co1 , Co2 , Co3 , and Ni1 . Activation of these complexes with either EtAlCl 2 or MAO resulted in the formation of highly active ethylene oligomerization catalysts (up to 10 3 kg [oligomers] mol −1 [catalyst]·h −1 ), to afford predominantly C 4 and C 6 oligomers. The nature and coordination chemistry of the complexes was found to influence the catalytic performance. In general, nickel (II) complexes were more active than the corresponding cobalt (II) analogues. Significantly, cobalt (II) complexes were highly selective (99%) towards the formation of C 4 oligomers. Chemistry ; Nickel ; Cobalt ; Ethylene ; Amine gas treating ; Polymer chemistry ; Stereochemistry ; Organic chemistry ; Catalysis Organometallic Complex Synthesis and Catalysis ; Magnetism in coordination complexes ; Metal complexes synthesis and properties
Authors: Francisco Bravo-Plascencia | Maricarmen Paola Flores-Morales | Alexander Kuhn | Gerardo Salinas | Bernardo A. Frontana‐Uribe
Source: Journal of Materials Chemistry A (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Fundamental concepts of 3,4-alkoxythiophene-based polymeric systems, from synthesis to applications The most recent developments in the study of the 3,4-alkoxy thiophenes; including the synthetic routes, polymerization, functionalization, and applications. Computer science ; Materials science ; Systems engineering ; Process engineering ; Engineering Inorganic and Organometallic Chemistry ; Synthesis and properties of polymers
Authors: Saptarshi Paul | John F. Koons | Michael Louis Harrigan | Kingshuk Roy | Jeffrey E. Dick
Source: Electroanalysis (article, 2025-04-01)
Field: Chemistry — Electrochemistry

Tuning Nanoparticle Microstructure through Nanodroplet‐Mediated Electrodeposition: Applications to PtCu Alloy Nanoparticle Synthesis and Electrocatalysis Nanoparticles are an indispensable part of our lives. From electronic devices to drug delivery to catalysis and energy storage, nanoparticles have found various important applications. Out of the many synthetic strategies to generate nanoparticles, electrodeposition has stood out due to its cost effectiveness, low time consumption and simplicity. However, traditional electrodeposition techniques have suffered from controlling the size, shape, morphology and microstructure of nanoparticles. Here, we use a technique called nanodroplet‐mediated electrodeposition, where nanodroplets carrying the metal salt precursor collide with a negatively‐biased electrode. In this work, we use this nanodroplet‐mediated electrodeposition technique along with transmission electron microscopy, selected‐area electron diffraction and high‐angle‐annular dark‐field scanning transmission electron microscopy to show control over the microstructure of single nanoparticles. Along with that, we use X‐ray photoelectron spectroscopy to get mechanistic insights behind the alteration of microstructure observed. Having achieved a control over the microstructure, we show the application by synthesising polycrystalline alloys at room temperature and evaluating the electrocatalytic behavior of the different microstructures towards the hydrogen evolution reaction. This fundamental work of controlling microstructures of single nanoparticles and its applications in alloy synthesis and electrocatalysis opens a new avenue of tuning nanoparticles for various applications. Electrocatalyst ; Nanoparticle ; Alloy ; Nanotechnology ; Materials science ; Microstructure ; Chemistry ; Metallurgy ; Electrochemistry ; Electrode Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Electrodeposition and Electroless Coatings
Authors: Tung Van Pham | Tomoyuki Hirano | Eishi Tanabe | Eka Lutfi Septiani | Kiet Le Anh Cao | Takashi Ogi
Source: Nanoscale (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Tailored nanoscale structure of flame-made antimony doped tin oxides and their near-infrared shielding properties Today's world is confronting mounting challenges and pressures from urbanization, industrial expansion, and the effects of climate change. These forces are fueling a surge in energy consumption, placing heavy demands on our limited resources. Buildings are a key contributor to this issue, as the need for cooling, heightened by heat from sunlight streaming through windows, emphasizes the critical importance of adopting energy-efficient solutions. Near-infrared (NIR) shielding glass, which blocks NIR radiation while allowing visible light transmission, is a promising approach for reducing cooling demands. Antimony-doped tin oxide (ATO) nanoparticles, known for their high thermal stability and electrical conductivity, offer a viable solution for NIR shielding due to their localized surface plasmon resonance (LSPR) effect. In this study, we systematically investigate the influence of the nanostructure, especially the crystal/particle diameter, on the NIR shielding performance of ATO nanoparticles synthesized <i>via</i> flame spray pyrolysis (FSP). Flame-made ATO nanoparticles ranging from around 5 to 35 nm were synthesized, characterized, and evaluated for their optical properties across the UV-VIS-NIR spectrum. The results reveal a strong dependence of NIR shielding performance on the crystal/particle diameter, with ATO nanoparticles averaging 20 nm demonstrating optimal NIR absorption while maintaining high visible light transmittance. X-ray photoelectron spectroscopy analysis indicates that the Sb<sup>5+</sup>/Sb<sup>3+</sup> ion ratio plays a crucial role in modulating the free electron concentration and enhancing LSPR. Our findings demonstrate that precise engineering of the ATO crystal/particle diameter and composition by FSP can significantly enhance their optical performance, facilitating their application in energy-efficient smart glass technologies. Antimony ; Tin ; Materials science ; Electromagnetic shielding ; Nanoscopic scale ; Doping ; Infrared ; Tin oxide ; Optoelectronics ; Nanotechnology ; Composite material ; Optics ; Metallurgy Luminescence Properties of Advanced Materials ; Transition Metal Oxide Nanomaterials ; Optical properties and cooling technologies in crystalline materials
Authors: Junqi Song | Zhiqiang Zhang | Weiping Li | Chunli Liu | Guodong Feng | Yaqiong Su | Kai Xi | Hong Yi | Lan Peng
Source: Nature Communications (article, 2025-10-08)
Field: Materials Science — Materials Chemistry

Supercritical CO2-assisted rapid synthesis of covalent organic framework-based electrocatalyst for efficient two-electron oxygen reduction reaction Covalent organic frameworks (COFs) hold significant promise as electrocatalysts, but their synthesis is typically constrained by prolonged reaction times (>72 h), high temperatures ( >120 °C), and the use of organic solvents. Conventional methods also involve multiple freeze-pump-thaw cycles, complicating scalability. Herein, we report a supercritical carbon dioxide (Sc-CO<sub>2</sub>)-assisted strategy for the rapid synthesis of COFs, enabling their direct in-situ growth on carbon substrates. This supercritical-solvothermal approach yields COF@CNT composites that exhibit effective electrocatalytic performance towards the two-electron oxygen reduction reaction (2e<sup>-</sup> ORR). The resulting catalysts achieve a H<sub>2</sub>O<sub>2</sub> production rate of 94 mol g<sub>cat</sub><sup>-1</sup> h<sup>-1</sup> and a Faradaic efficiency exceeding 95% at 800 mA cm<sup>-2</sup>. By reducing the consumption of organic solvents, shortening reaction durations, and circumventing high temperatures, this method provides a scalable and efficient route for COF synthesis. Overall, the Sc-CO<sub>2</sub> strategy provides a promising platform for the rapid development of COF-based electrocatalysts, combining enhanced efficiency, scalability, and environmental compatibility. Electrocatalyst ; Supercritical fluid ; Catalysis ; Covalent organic framework ; Faraday efficiency ; Covalent bond ; Supercritical carbon dioxide ; Oxygen reduction reaction Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Electrocatalysts for Energy Conversion
Authors: Marcus C. Grocott | Matthew J. Gaunt
Source: Nature (article, 2025-05-20)
Field: Chemistry — Organic Chemistry

One-carbon homologation of alkenes One-carbon homologues are structurally related and functionally identical organic molecules whose chain lengths differ by a single methylene (-CH<sub>2</sub>-) unit<sup>1</sup>. Across many classes of molecule-including pharmaceutical agents, natural products, agrochemicals, fragrances and petroleum products-the physicochemical characteristics exhibited by members of a homologous series subtly differ from one compound to another, which can impart remarkable differences to their function<sup>2</sup>. The efficient generation of homologues is, therefore, an important strategy in molecular discovery programmes<sup>3,4</sup>. Despite the availability of homologation strategies for several functional groups<sup>5,6</sup>, direct and general methods for one-carbon chain extension in alkenes remain an unmet synthetic need<sup>7,8</sup>. Here we report a catalytic one-carbon homologation process that is effective for many classes of alkene in simple and complex molecules. By leveraging the intrinsic reactivity of a new multifaceted allylsulfone reagent, a streamlined one-pot process, involving cross-metathesis and a fragmentation-retro-ene cascade, formally inserts a single methylene unit into the alkene chain. Among the applications of this process to several structurally and functionally complex molecules, we demonstrate how this practical transformation generates previously unexplored homologues of cyclosporine A<sup>9</sup>. These homologues exhibit modulated pharmacological and biological properties and could provide promising leads as cyclophilin inhibitors, a target that has great potential in many disease areas<sup>10</sup>. Carbon fibers ; Chemistry ; Computer science Asymmetric Synthesis and Catalysis ; Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Analysis
Authors: Tian Zhao | Shilin Peng | Jian Yu | Xiaocui Chen | Fuli Luo | Pengcheng Xiao | Saiqun Nie | Yi Chen
Source: Organics (review, 2025-05-09)
Field: Chemistry — Inorganic Chemistry

Advances in Green Synthesis and Photo-/Electrocatalytic Applications of Zirconium-Based MOFs: A Review Metal–organic frameworks (MOFs), particularly zirconium-based frameworks (Zr-MOFs), have gained significant attention in recent years due to their unique structural and functional properties. This review focuses on eco-friendly synthetic methods for producing Zr-MOFs, addressing the environmental impacts and costs associated with conventional synthesis, which often relies on hazardous reagents and harsh conditions. We explore various green synthesis strategies, including the selection of raw materials (such as using zirconium acetate), organic ligands (recycling waste materials for ligand synthesis), and synthesis methods (solvothermal, microwave-assisted, ultrasound-assisted, electrochemical, and mechanochemical approaches). Additionally, the application of Zr-MOFs in photocatalysis and electrocatalysis is examined, highlighting their potential for environmental purification and energy conversion. Despite the progress made in laboratory settings, challenges remain in achieving cost-effectiveness, material stability, and scalability for industrial applications. Future research should concentrate on enhancing synthesis efficiency, optimizing catalytic properties, investigating structure–property relationships, and expanding applications to novel catalytic reactions, thus ensuring Zr-MOFs can contribute to sustainable development in chemical science and technology. Zirconium ; Nanotechnology ; Materials science ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques ; Gas Sensing Nanomaterials and Sensors
Authors: Cha Li | Jinli Zhang | Yudong Lian | Kai Zhang | Hao Zhang | Lin Xu | Yanghe Liu | Feifan Lang | Jiandong Pang | Xian‐He Bu
Source: National Science Review (article, 2025-08-08)
Field: Chemistry — Inorganic Chemistry

Multidirectional color palette of electrochromic metal–organic frameworks Electrochromic metal-organic frameworks (MOFs) combine advantages from both inorganic/organic electrochromic materials by enabling stable structures/performances as well as tunable functionalities. Their current design and synthesis, however, are inherently complicated, as they often involve amendments to the chromogenic components and/or MOF structures. Inspired by reticular chemistry, we herein demonstrate a multidirectional 'color palette' based on the colorful electrochromic behaviors across a total of 40 zirconium-based MOFs via systematically combining diverse naphthalene diimide (NDI)-based primary linkers (R-groups) and auxiliary linkers (X-groups), namely the NKM-908-R/NKM-906-R series (<b>csq</b>/<b>scu</b> topology) and their corresponding NKM-908-R-TPDC-X/NKM-906-R-TPDC-X derivatives. A new broad color gamut over these robust MOF thin films was showcased via systematical crystal engineering and was thoroughly investigated. The benefits include enhancing the primary set of 'colors' from altering peripheral R-groups without redesigning the NDI core, introducing different X-groups as the secondary sets of 'colors' and topology adjustments to incorporate more X-linkers for intensification of the latter. Together, such designable color-mixing/changing sequences successfully mimicked the use of the routine color palette with molecular-level precision. This work not only holds great potential for further extension, but also provides unique insights into the development of next-generation electrochromic devices. Electrochromism ; Palette (painting) ; Materials science ; Computer science ; Chemistry ; Electrode ; Physical chemistry Metal-Organic Frameworks: Synthesis and Applications ; Transition Metal Oxide Nanomaterials ; Conducting polymers and applications
Authors: Yan Zhang | Qizhen Huang | Lei Fang | Wanlong Qian | Chengfeng Zhang | Qi Wang | Chaoqun Liu | Haiwei Ji | Faming Wang
Source: Advanced Science (review, 2025-02-07)
Field: Chemistry — Organic Chemistry

Exploring New Bioorthogonal Catalysts: Scaffold Diversity in Catalysis for Chemical Biology Bioorthogonal catalysis has revolutionized the field of chemical biology by enabling selective and controlled chemical transformations within living systems. Research has converged on the development of innovative catalyst scaffolds, seeking to broaden the scope of bioorthogonal reactions, boost their efficiency, and surpass the limitations of conventional catalysts. This review provides a comprehensive overview of the latest advancements in bioorthogonal catalyst research based on different scaffold materials. Through an in-depth analysis of fabrication strategies and applications of bioorthogonal catalysts, this review discusses the design principles, mechanisms of action, and applications of these novel catalysts in chemical biology. Current challenges and future directions in exploring the scaffold diversity are also highlighted. The integration of diverse catalyst scaffolds offers exciting prospects for precise manipulation of biomolecules and the development of innovative therapeutic strategies in chemical biology. In addition, the review fills in the gaps in previous reviews, such as in fully summarizing the presented scaffold materials applied in bioorthogonal catalysts, emphasizing the potential impact on advancing bioorthogonal chemistry, and offering prospects for future development in this field. Bioorthogonal chemistry ; Nanotechnology ; Scope (computer science) ; Scaffold ; Biochemical engineering ; Chemical biology ; Computer science ; Chemistry ; Combinatorial chemistry ; Materials science ; Engineering ; Click chemistry ; Biochemistry Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Peptidase Inhibition and Analysis
Authors: Gustavo Felix Bitencourt | Sancler C. Vasconcelos | Luana dos Santos Andrade | Vinicius Rossa | Daniel Garcez Santos Quattrociocchi | Wagner A. Carvalho | Mohamad El-Roz | Dalmo Mandelli | Thiago M. Lima
Source: Applied Organometallic Chemistry (article, 2025-07-23)
Field: Chemistry — Inorganic Chemistry

Highly Selective Aldol Condensation of Furfural and Acetone Over Defective‐Engineered MIL‐88B Metal–Organic Frameworks ABSTRACT Furfural (FUR), a valuable platform molecule derived from lignocellulosic biomass, is a promising feedstock for producing furfural acetone (FAc) through aldol condensation reactions, offering pathways to various chemical products. However, identifying efficient and sustainable catalysts for FAc production remains challenging. Here, we introduce a novel strategy employing Fe‐MIL‐88B and Fe‐MIL‐88B‐NH₂ metal–organic frameworks (MOFs) composed of nonnoble metals designed to enhance catalytic efficiency in FUR conversion. In contrast to conventional synthesis methods, our approach integrates magnetic stirring during solvothermal synthesis, promoting defect formation that improves the structural and catalytic properties of the MOFs without requiring additional reagents. Extensive characterization confirmed these structural improvements, while a statistical design of experiments guided the optimization of catalytic parameters for the FUR‐acetone reaction. Thermal pretreatment emerged as a critical factor in driving high FAc selectivity. Catalytic tests showed that MOFs synthesized with stirring exhibited significantly greater selectivity than those synthesized without stirring. Furthermore, functionalization with amino groups (‐NH₂) reduced FUR conversion. The optimized catalyst, Fe‐MIL‐88B‐s, achieved a remarkable 99.4% conversion and 99.9% selectivity for FAc, demonstrating stability across three cycles. This work provides a sustainable approach to catalyzing furanic conversions using defect‐engineered, nonnoble metal MOFs. It underscores the potential of simplified, scalable methods for defect induction to expand MOF applications in sustainable chemical transformations. Chemistry ; Furfural ; Aldol condensation ; Metal-organic framework ; Acetone ; Aldol reaction ; Condensation ; Organic chemistry ; Combinatorial chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis ; Chemical Synthesis and Reactions