jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: John L. A. Gardner | Daniel F. Thomas du Toit | Chiheb Ben Mahmoud | Zoé Faure Beaulieu | Veronika Jurásková | Laura-Bianca Paşca | Louise A. M. Rosset | Fernanda Duarte | Fausto Martelli | Chris J. Pickard | Volker L. Deringer
Source: ArXiv.org (preprint, 2025-06-12)
Field: Materials Science — Materials Chemistry

Distillation of atomistic foundation models across architectures and chemical domains Machine-learned interatomic potentials have transformed computational research in the physical sciences. Recent atomistic `foundation' models have changed the field yet again: trained on many different chemical elements and domains, these potentials are widely applicable, but comparably slow and resource-intensive to run. Here we show how distillation via synthetic data can be used to cheaply transfer knowledge from atomistic foundation models to a range of different architectures, unlocking much smaller, more efficient potentials. We demonstrate speed-ups of $&gt; 10\times$ by distilling from one graph-network architecture into another, and $&gt; 100\times$ by leveraging the atomic cluster expansion framework. We showcase applicability across chemical and materials domains: from liquid water to hydrogen under extreme conditions; from porous silica and a hybrid halide perovskite solar-cell material to modelling organic reactions. Our work shows how distillation can support the routine and computationally efficient use of current and future atomistic foundation models in real-world scientific research. Distillation ; Foundation (evidence) ; Work (physics) ; Field (mathematics) ; Cluster (spacecraft) ; Chemical process ; Range (aeronautics) Machine Learning in Materials Science ; Quantum many-body systems ; Advanced Graph Neural Networks
Authors: Olamide A. Akintayo | Ghadah M. Al‐Senani | Saheed A. Adewinbi | Vusani M. Maphiri | Salhah D. Al‐Qahtani | Ncholu Manyala
Source: Journal of Solid State Electrochemistry (article, 2025-07-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Boosting the pseudocapacitive response of spinel CoFe2O4 nanoparticles obtained by chemical hydrolysis via fine tuning their thermal-microstructural properties Materials science ; Spinel ; Nanoparticle ; Boosting (machine learning) ; Chemical engineering ; Electrochemistry ; Thermal ; Hydrolysis ; Nanotechnology ; Metallurgy ; Chemistry ; Electrode ; Organic chemistry Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced Battery Materials and Technologies
Authors: Jing‐Hang Wu | Ran Shi | Xiao Zhou | Liang Zhang | Kong Chen | Han‐Qing Yu | Yuen Wu
Source: Angewandte Chemie International Edition (article, 2025-10-23)
Field: Materials Science — Materials Chemistry

Empowering Chemistry Experts with Large Language Models for Literature Interpretation in Single‐Atom Catalysis Toward Advanced Oxidation Large language models (LLMs) hold considerable promise for large-scale data extraction from scientific literatures for catalyst design and practical optimization. Yet, turning such outputs into reliable, formalized chemical knowledge would heavily rely on domain expertise rather than end-to-end automation. Herein, we present a human-in-the-loop workflow integrating LLM-facilitated structured data extraction with iterative, expert-guided curation and analysis. As a proof of concept, we take single-atom catalysts (SACs) for advanced oxidation processes (AOPs) as an example, enabling efficient data extraction, rigorous curation, and statistically driven interpretation. Thus, we uncover the key correlations among metal types, coordination environments, reaction substances, and catalytic performance, providing deeper mechanism insights into SAC-driven AOPs. In contrast to fully automated, end-to-end models, our approach relies on human-driven optimization at multiple stages, and underscores human insight as central to understand LLM outputs. By introducing human-driven prompt refinement, model comparison, and expert-led analysis, our method ensures that human cognition remains central to interpreting LLM outputs and converting structured data into reliable scientific knowledge. Our work addresses the limitations inherent in fully automated, end-to-end methodologies and effectively bridges the gap between structured outputs and catalytically meaningful insights. Workflow ; Interpretation (philosophy) ; Domain (mathematical analysis) ; Key (lock) ; Domain knowledge ; Information extraction ; Data extraction Machine Learning in Materials Science ; Advanced Photocatalysis Techniques ; Electrocatalysts for Energy Conversion
Authors: Yidan Cheng | Wenlong Huang | Yingjie Chen | Weihuan Kong | Shuai Zhang | Jiahui Huang | Ying Jie Zhang | Yang Yang | Shangtao Chen | Haobing Wang
Source: Macromolecules (article, 2025-07-09)
Field: Chemistry — Organic Chemistry

Synthesis of Functional Metallocene Polyethylene through Masking Free Copolymerization of Polar Monomer with Ethylene Metallocene polyethylene (mPE) is a high-performance polyolefin that is renowned for its exceptional material properties. Although polar functionalization of mPE can improve surface characteristics and expand its applications, conventional synthesis methods face challenges due to the poisoning effect of polar monomers on metallocene catalysts. In this study, we present a direct metallocene-catalyzed copolymerization of ethylene with oxygen- and nitrogen-containing polar monomers bypassing the need for masking reagents. Integrated experimental and computational analyses reveal that heteroatom interactions with the metallocene center do not deactivate the catalyst; rather, they fine-tune copolymerization behavior, influencing monomer insertion rates, catalytic activity, and molecular weight. Using titanocene [Ti(Cp)2Cl2], we synthesized ethylene/anisyl propylene (AP) copolymers with adjustable polar monomer incorporation (0–32 mol %). Meanwhile, a zirconocene catalyst [Zr(CpMe5)2Me2] produced high-molecular-weight functional plastics (e.g., 4.5 mol % AP, Mn = 370 kDa). The resulting polar mPE copolymers exhibited tailored surface and mechanical properties, highlighting their potential as advanced polyolefin-based adhesives and engineered plastic materials. Copolymer ; Metallocene ; Polyethylene ; Ethylene ; Monomer ; Polymer chemistry ; Polar ; Masking (illustration) ; Materials science ; Low-density polyethylene ; Polymer science ; Polymer ; Chemistry ; Organic chemistry ; Polymerization ; Composite material ; Catalysis Organometallic Complex Synthesis and Catalysis ; Synthetic Organic Chemistry Methods ; Advanced Polymer Synthesis and Characterization
Authors: Mingming Yang | Deying Leng | Zhenhua Wang | Xiu Wang | Ziwei Gao
Source: Catalysts (article, 2025-08-15)
Field: Chemistry — Organic Chemistry

Titanocene Complexes Applied in Organic Transformations Titanium, the second most abundant and one of the cheapest, non-toxic transition metals in the Earth’s crust, is highly favorable for catalytic applications due to its widespread availability, low cost, low toxicity, and well-documented biocompatibility. However, because of its high affinity for oxygen and inherent Lewis acidity, titanium complexes generally exhibit lower tolerance toward various functional groups compared with complexes of later transition metals. The incorporation of cyclopentadienyl ligands significantly enhances the structural tunability of these complexes in their 3D configuration. By modifying the ligand framework, it is possible to fine-tune the Lewis acidity of the central titanium atom as well as the lability and binding characteristics of the ligands. This strategy enables precise control over the catalytic performance of titanocene complexes. The main body of this review provides an overview of recent advances in titanocene catalysis within the field of chemical synthesis since 2019. It includes illustrative examples that demonstrate the substrate scope and practical applications of titanocene catalysts in the synthesis of complex organic molecules and natural products. Finally, the review outlines current research opportunities and strategic directions for future developments in titanocene-based catalysis. Chemistry Synthetic Organic Chemistry Methods ; Catalysis and Oxidation Reactions ; Asymmetric Hydrogenation and Catalysis
Authors: Nalluchamy Muniyappan | Srinivasa Budagumpi
Source: Inorganica Chimica Acta (article, 2025-09-16)
Field: Chemistry — Organic Chemistry

Recent advances in PEPPSI–themed palladium NHC complexes: Applications ranging from homogeneous catalysis to electrocatalysis Palladium ; Catalysis ; Nucleophile ; Organometallic chemistry ; Pyridine ; Reagent ; Homogeneous catalysis ; Ligand (biochemistry) N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Catalytic Cross-Coupling Reactions ; Synthetic Organic Chemistry Methods
Authors: Cesare Berton | Jason P. Holland
Source: Chemical Communications (review, 2025-01-01)
Field: Chemistry — Organic Chemistry

Light-induced chemistry for protein functionalisation Derivatising biomolecules like monoclonal antibodies with drugs or imaging agents, whilst preserving their bioactivity, is a challenging task. Protein functionalisation ideally requires methods that operate under mild conditions, are rapid, efficient (high yielding), chemoselective or site-specific, and importantly, non-denaturing. A broad collection of thermally mediated reagents for direct labelling using protein-based reactivity, or bioorthogonal strategies, has been developed, but arguably the most exciting opportunities lie in the application of photochemistry to create new covalent bioconjugate bonds. With current chemical methods for auxochromic tuning of the spectral features of photoactive groups, and with cheap, high-powered light-emitting diodes with precise emission properties, it has never been easier to explore the use of light-induced chemistry for making protein-based bioactive molecules. In biomedicine, the nature of the covalent bond to the protein can have a dramatic impact on the physicochemical properties and performance of the protein-conjugate. Photochemical methods provide access to new types of covalent linkages on protein with the potential to fine-tune biological interactions, leading to improvements in target uptake, binding specificity, metabolic processing, and washout kinetics <i>in vivo</i>. This perspective/review highlights recent advances in the development of photoactive reagents for protein labelling. We also discuss the experimental conditions and critical requirements to implement light-induced synthesis of functionalised protein-conjugates in aqueous media effectively. Chemistry ; Protein chemistry ; Nanotechnology ; Combinatorial chemistry ; Materials science ; Biochemistry Click Chemistry and Applications ; Photochromic and Fluorescence Chemistry ; Fluorine in Organic Chemistry
Authors: Wen-Yu Luo | Yingying Xu | Fei Wen | Zelong Sun | Zhuo Li | Chengyi Dai | Lin‐Yu Jiao | Mingyue Ding
Source: ACS Catalysis (article, 2025-07-09)
Field: Chemistry — Organic Chemistry

Bidentate Ligand-Engineered MOF-Based Cu Single-Atom Catalyst for Selective Conversion of Organic Azides into Unsymmetrical Carbonyls via Functionalized Building Units and Atomic Regulation The construction of unsymmetrical molecular structures has been a long-standing challenge in organic chemistry, particularly in the field of unsymmetrical carbonyls, which requires precise control over reaction selectivities. In this study, we introduced an innovative protocol that facilitates the one-step, completely selective preparation of a series of unsymmetrical carbonates, ureas, and carbamates from conventional carbonyl azides with the complete dissociation of the azido group. Leveraging the structural programmability of metal–organic frameworks (MOFs), we implemented a dual-modification strategy involving: (i) precise tailoring of functional building blocks with Schiff-base linkage to construct the microenvironment of the scaffold and (ii) coordination of copper species onto the predesigned N,N-bidentate ligand, ultimately fabricating a MOF-based Cu single-atom catalyst with defined activities. Furthermore, density functional theory (DFT) calculations revealed that the activation of nucleophiles and the subsequent attack on the carbonyl group are involved in the rate-determining step. The protocol not only allows for fine-tuned modulation of the Cu coordination environment but also ensures stable immobilization of Cu single atoms. This work underscores the pivotal role of a single-atom catalyst in the transformation of organic azides into unsymmetrical carbonyls, as well as their critical contribution in reactivity and selectivity control in organic synthesis. Catalysis ; Chemistry ; Denticity ; Ligand (biochemistry) ; Atom (system on chip) ; Photochemistry ; Combinatorial chemistry ; Organic chemistry ; Crystal structure Nanomaterials for catalytic reactions ; Carbon dioxide utilization in catalysis ; Asymmetric Hydrogenation and Catalysis
Authors: Gabriela Camarillo-Martínez | Evelia Martínez-Cano | Abraham Zepeda-Navarro | Jorge Luis Guzmán‐Mar | Egla Yareth Bivián-Castro
Source: International Journal of Molecular Sciences (review, 2025-06-16)
Field: Chemistry — Inorganic Chemistry

Synthesis, Structure, Spectra, and Applications of Metal-Organic Frameworks: Basolite C-300 Metal-organic frameworks or MOFs are coordination polymers consisting of cationic metal centers liked by ligands. These coordination polymers have repeating entities that extend in one, two, or three dimensions through various Metal-ligand covalent bonds. The structural diversity of MOFs allows for the fine-tuning of properties like pore size, stability, and functionality, making them ideal for a wide range of industrial, environmental, and biomedical applications. Basolite C-300, HKUST-1 or [Cu<sub>3</sub>(btc)<sub>2</sub>(H<sub>2</sub>O)<sub>3</sub>], is one of the most studied three-dimensional porous frameworks. It is a commercially available MOF, easily produced under laboratory conditions. Its unique cubic structure, with multiple pore and adsorption sites, enhances its properties. This article reviews the conventional, new, and non-conventional methods of MOF and Basolite C-300 synthesis. In addition, the structural and spectral characterization of Basolite C-300 and its analogues is described, using spectroscopic and complementary multi-techniques to obtain fundamental knowledge about their structure. Finally, the applications of Basolite C-300 and similar MOFs are discussed, emphasizing their importance in industry and materials, technologies aimed at addressing global environmental and energy-related challenges, and biomedical applications. Metal-organic framework ; Nanotechnology ; Materials science ; Cationic polymerization ; Polymer ; Characterization (materials science) ; Ligand (biochemistry) ; Covalent bond ; Metal ; Adsorption ; Chemistry ; Organic chemistry ; Polymer chemistry Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Advanced Nanomaterials in Catalysis
Authors: Andrei Honciuc | Oana-Iuliana Negru | Mirela Honciuc
Source: Nanoscale Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Optimizing surface properties and particle morphology for metal ion adsorption: precise tuning <i>via</i> Pickering emulsion polymerization Tuning the chemistry and morphology of polymer microparticle adsorbents for metal ion adsorption is a complex synthetic challenge. Recently, Pickering Emulsion Polymerization Technology (PEmPTech) has emerged as a straightforward and effective method, presenting a compelling alternative to traditional synthesis techniques. In this study, we explore the versatility of PEmPTech by fine tuning of the composition and morphology of the polymer microspheres to maximize their adsorption capacity for metal ions. By systematically varying the amounts of crosslinker, monomer and porogen, we generated several homologous series of microsphere adsorbents and evaluated their Cu(ii) ion removal efficiency from aqueous solutions. The data reveal a clear structure-activity relationship, highlighting the influence of crosslinker and porogen levels on the structure and morphology of the polymer microspheres and consequently on their metal ion adsorption capacity. The adsorption performance was found to decrease with increasing degree of cross-linking and to improve with higher porosity induced by the porogen. Influence of other factors on the adsorption capacity of the microparticles, such as the nature of the crosslinker, size of the microparticles, water contact angle is also discussed. This study advances our understanding of the design parameters critical for developing effective polymer microsphere adsorbents <i>via</i> PEmPTech as a sustainable method for producing high-performance adsorbents in a completely aqueous and surfactant-free environment. Pickering emulsion ; Adsorption ; Morphology (biology) ; Emulsion polymerization ; Chemical engineering ; Porosity ; Polymerization ; Materials science ; Emulsion ; Particle (ecology) ; Metal ; Metal ions in aqueous solution ; Polymer ; Polymer chemistry ; Microsphere ; Ion ; Chemistry ; Organic chemistry ; Composite material Pickering emulsions and particle stabilization ; Polymer Surface Interaction Studies ; Advanced Polymer Synthesis and Characterization
Authors: Judit Oliver–Meseguer | Antonio Leyva‐Pérez
Source: ACS Sustainable Chemistry & Engineering (article, 2025-05-20)
Field: Chemistry — Inorganic Chemistry

Counterbalancing Cations in Ru(III)–Zeolites to Fine-Tune the Catalytic Activity during the Dehydrogenative Aerobic Imination of Benzyl Alcohols The dehydrogenative imination of alcohols is an attractive reaction in organic synthesis that circumvents the use of unstable aldehyde intermediates and gives access to a variety of amine derivate products. However, most of the protocols reported so far employ soluble metal complex catalysts, which often allow a fine-tuned control of the reactivity through the ligand–metal interactions but lack any recoverability at the end of the reaction. Here, we show that RuCl3 exchanged into commercially available Y and X zeolites (faujasites) acts as a heterogeneous, reusable catalyst for the imination of benzyl alcohols under air. The alkaline counterbalancing cations naturally present in the Ru3+–faujasite framework (ranging from H+ to Cs+) finely control the catalytic activity of the Ru(III) site during the reaction, thereby combining the benefits of a simple, recoverable solid catalyst with finely tuned reactivity. Catalysis ; Chemistry ; Organic chemistry ; Ruthenium ; Medicinal chemistry Asymmetric Hydrogenation and Catalysis ; Catalysis and Hydrodesulfurization Studies ; Catalysis for Biomass Conversion
Authors: João Victor Pereira Valverde | Amaya Romero | Renan Cunha | Rafael de Q. Garcia | Timothée Stoerkler | Julien Massue | Leonardo De De Boni | Cléber Renato Mendonça
Source: Journal of Materials Chemistry C (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

The ESIPT-suppressed <i>2-(2</i>′-<i>hydroxyphenyl)benzoxazole</i> derivative as a new photoinitiator for multiphoton polymerization Next-generation organic devices fabrication via multiphoton polymerization demands fine-tuned photoinitiators. HBO-NBu 2 combines remarkable photophysical properties with versatility, proving to be an efficient higher-order multiphoton photoinitiator. Photoinitiator ; Benzoxazole ; Materials science ; Photochemistry ; Polymerization ; Derivative (finance) ; Polymer ; Organic chemistry ; Composite material ; Chemistry ; Monomer Photopolymerization techniques and applications ; Nonlinear Optical Materials Studies
Authors: Jichun Tan | Jingyi Liu | Xinglong Zhang
Source: The Journal of Organic Chemistry (article, 2025-01-28)
Field: Chemistry — Organic Chemistry

Unraveling the Mechanism and Influence of Auxiliary Ligands on the Isomerization of Neutral [P,O]-Chelated Nickel Complexes for Olefin Polymerization The copolymerization of ethylene with polar monomers presents a significant challenge. While palladium catalysts have shown promise, nickel catalysts are more economical but suffer from poor activity. Previous studies suggest that the isomerization step involved in the nickel-catalyzed polymerization may influence the catalyst activities. Herein, we explore the isomerization mechanisms of two phosphine-phenoxide-ligated catalysts using density functional theory (DFT) studies. We found that out of dissociative, tetrahedral, and associative mechanisms, the associative mechanism is the likeliest, with a pendant methoxy oxygen atom from the ligand to fulfill the fifth coordination site on nickel before Berry pseudorotation. The effect of varying auxiliary ligands on the activation barrier heights was also investigated and found that electron-releasing alkyl groups on substituted pyridine ligands have diminished electronic influence on pseudorotational barriers, but if present at the <i>ortho</i>-positions, will elevate the barriers due to larger steric influences. The electron-withdrawing groups on the ligand result in weaker ligand binding and lower pseudorotational barriers. These insights into the mechanisms of <i>cis-trans</i> isomerization and auxiliary ligand effects may offer valuable guidance for optimizing catalyst performance in copolymerization processes by lowering the barrier of isomerization by fine-tuning the steric and electronic influences of auxiliary ligands and enhancing overall copolymerization efficiency. Isomerization ; Chelation ; Nickel ; Chemistry ; Mechanism (biology) ; Olefin fiber ; Polymerization ; Polymer chemistry ; Photochemistry ; Catalysis ; Organic chemistry ; Polymer Organometallic Complex Synthesis and Catalysis ; Carbon dioxide utilization in catalysis ; Synthetic Organic Chemistry Methods
Authors: Hao Gu | Hao Ju | Kun Chen | Chang Sun | Nianwu Li | Xiaocui Chen | Zhen Zhang | Pengfei Cao
Source: Macromolecules (article, 2025-09-05)
Field: Materials Science — Polymers and Plastics

Mechanically Robust Polyvalerolactone Thermosets with Dual Recyclability While the incorporation of dynamic covalent bonds (DCBs) in thermosets is widely employed, the materials inevitably downgrade substantially during repetitive physical recycling. Meanwhile, chemical recycling of polymers back to starting monomers often requires significant energy/resource input during the (de/re)polymerization process. To address such a dilemma, we propose a dual-recycling strategy that integrates the advantages of DCBs and chemical recycling by cross-linking chemically recyclable polyesters with DCB-containing cross-linkers. A series of poly(valerolactone) (PVL)-based covalent adaptable networks (CANs) were constructed featuring a functionalized PVL backbone and dynamic boronic-ester-containing cross-linkers to enable simultaneous physical and chemical recyclability. Through fine-tuning the balance between crystallinity and cross-linking density, the CANs exhibited outstanding mechanical properties, including a tensile strength up to 17.7 MPa and an elongation at a break of 1164%. Owing to the dynamic exchange characteristic of boronic esters, the CANs retained nearly identical performance to the original samples after five cycles of physical recycling. Furthermore, the CANs could undergo catalytically assisted chemical recycling with Sn(Oct)2, allowing the recovery of starting monomer. This work provided a valuable approach for the development of dual-recyclable high-performance polymer networks as a potential solution to the current challenges in thermosets recycling. Thermosetting polymer ; Dual (grammatical number) ; Polymer science ; Materials science ; Chemistry ; Polymer chemistry ; Organic chemistry ; Philosophy Polymer composites and self-healing ; Epoxy Resin Curing Processes ; biodegradable polymer synthesis and properties