jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Pallabi Bhuyan | Marc Ledendecker
Source: ECS Meeting Abstracts (article, 2025-11-24)
Field: Materials Science — Materials Chemistry

Tailoring Grain Boundaries to Achieve an Optimum Balance between Activity and Stability The transition from fossil fuels to sustainable energy sources necessitates the development of highly efficient catalysts. Defect engineering, which involves manipulating vacancies, facets, and grain boundaries (GBs), has emerged as an effective method to enhance catalytic performance. Among various defects, GBs have garnered significant attention in the catalytic community due to their stability and ability to fine-tune catalyst activity. GBs effectively modify a catalyst's electronic structure while providing additional active sites for various reactions. The activity and stability of catalysts vary depending on the geometric configuration of these boundaries. This heterogeneity allows for the manipulation of GB fractions and characteristics through various grain boundary engineering approaches, which have been successfully applied in materials engineering. Our current research focuses on leveraging this technology for electrocatalysis, with the goal of exploring the potential of these microstructures to create catalysts that achieve an optimal balance between activity and stability. To this end, we employed advanced microstructure engineering techniques, such as grain boundary engineering (GBE) and grain boundary serrations (GBS), to assess their effectiveness in enhancing catalyst performance. An example of the reduced dissolution of nickel in case of the grain boundary engineered specimen as compared to its counterpart can also been observed from the Figure 1. Additionally, we established correlations between key microstructural parameters and the activity and stability of the catalysts, identifying critical challenges that must still be addressed to further optimize their performance. Figure 1 Grain boundary ; Microstructure ; Boundary (topology) ; Catalysis ; Stability (learning theory) ; Dissolution ; Energy balance ; Grain size Microstructure and mechanical properties ; Aluminum Alloy Microstructure Properties ; Machine Learning in Materials Science
Authors: Yang, Zhicheng | Wang, Yiwei | Huang, Yinya | Guo, Zhijiang | Shi, Wei | Han, Xiongwei | Feng, Liang | Song, Linqi | Liang, Xiaodan | Tang, Jing
Source: Rare & Special e-Zone (The Hong Kong University of Science and Technology) (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

OPTIBENCH MEETS RESOCRATIC: MEASURE AND IMPROVE LLMS FOR OPTIMIZATION MODELING Large language models (LLMs) have exhibited their problem-solving abilities in mathematical reasoning. Solving realistic optimization (OPT) problems in application scenarios requires advanced and applied mathematics ability. However, current OPT benchmarks that merely solve linear programming are far from complex realistic situations. In this work, we propose OPTIBENCH, a benchmark for end-to-end optimization problem-solving with human-readable inputs and outputs. OPTIBENCH contains rich optimization problems, including linear and nonlinear programming with or without tabular data, which can comprehensively evaluate LLMs' solving ability. In our benchmark, LLMs are required to call a code solver to provide precise numerical answers. Furthermore, to alleviate the data scarcity for optimization problems, and to bridge the gap between open-source LLMs on a small scale (e.g., Llama-3-8b) and closed-source LLMs (e.g., GPT-4), we further propose a data synthesis method namely ReSocratic. Unlike general data synthesis methods that proceed from questions to answers, ReSocratic first incrementally synthesizes formatted optimization demonstrations with mathematical formulations step by step and then back-translates the generated demonstrations into questions. Based on this, we synthesize the RESOCRATIC-29K dataset. We further conduct supervised fine-tuning with RESOCRATIC-29K on multiple open-source models. Experimental results show that RESOCRATIC-29K significantly improves the performance of open-source models. Benchmark (surveying) ; Solver ; Linear programming ; Measure (data warehouse) ; Bridge (graph theory) ; Code (set theory) ; Scale (ratio) ; Nonlinear programming Machine Learning in Materials Science ; Topic Modeling ; Machine Learning and Data Classification
Authors: Basudha Singh Gautam | Satish Kumar Sahu | Utpal Jana
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Preparation, Characterization and Application of Copper Ferrite: An Updated Review In recent years, copper ferrite (CuFe2O4) have attracted many researchers’ attention due to its potential application in pharmaceutical drug development process. Copper ferrite were successfully synthesized with a coprecipitation method at 500 °C calcination temperature. The structure and composition of the nanocatalyst were characterized by a series of methods, including scanning electron microscopy, X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy, X-ray diffraction, vibrating sample magnetometer and thermogravimetric analysis. The average crystallite size of copper ferrites ranged between 7.8 and 14.7 nm and show a superparamagnetic and collective magnetic excitations nature. CuFe2O4 are low-cost magnetic material and stable under different conditions. Consequently, easily recovered from pharmaceutical industry using an external magnetic field and reused for several cycles. In this review, an emphasis was placed on understanding the impacts of certain factors such as synthesis method, calcination temperature, dopant type, pH and crystalline size on the magnetic properties of CuFe2O4 and its nanocomposites (NCs). The application of CuFe2O4 for pharmaceutical drug development process and its ability to be combined with other nanomaterials for photocatalysis and adsorption were fully discussed. The possibility of recovery and reuse of CuFe2O4 were deliberated. Lastly, the gaps that are still open for research in the fine-tuning of the magnetic properties and other physical properties of CuFe2O4 for its full utilisation in pharmaceutical drug development process and radiopharmaceuticals were outlined. Hence, using CuFe2O4 at industrial scale for novel drug delivery system can go a long way in lowering the costs of drug development process, since it utilises visible light as an energy source and due to its ability to be reused several times. Coprecipitation ; Copper ; Superparamagnetism ; Calcination ; Nanomaterials ; Thermogravimetric analysis ; Ferrite (magnet) ; Nanocomposite Magnetic Properties and Synthesis of Ferrites ; Nanoparticle-Based Drug Delivery ; Iron Metabolism and Disorders
Authors: Amir Shee | Ritwik Bandyopadhyay | Haicen Yue
Source: Physical Review Letters (article, 2025-10-16)
Field: Materials Science — Materials Chemistry

Tuning Steady Shear Rheology through Active Dopants We numerically investigate the steady shear rheology of mixtures of active and passive Brownian particles, with varying fractions of active components. We find that even a small fraction of active dopants triggers fluidization with comparable efficiency to fully active systems. A combined parameter, active energy, given by the dopant fraction multiplied by the propulsion speed squared controls the steady shear rheology and glass transition of the active-passive mixtures. These results together provide a quantitative strategy for fine-tuning the mechanical properties of a soft material with small amounts of active dopants. Rheology ; Dopant ; Glass transition ; Shear (geology) ; Active matter ; Shear flow Material Dynamics and Properties ; Advanced Materials and Mechanics ; Rheology and Fluid Dynamics Studies
Authors: Sergiy Rozhko | Nick Fletcher | S. P. Giblin
Source: Journal of Applied Physics (article, 2025-10-03)
Field: Materials Science — Materials Chemistry

Carrier concentration adjustment in graphene QHR devices for metrology applications We report on the reversible tuning of the carrier concentration n of molecular-doped epigraphene designed for application as a quantum Hall resistance standard. Fine tuning of the carrier concentration required for optimal realization of the Hall resistance quantization is achieved by annealing, to increase n, or by pulsed application of ions created by an electrostatic discharge above the surface of the graphene device to decrease n. We also report on a rapid reduction in n when a device is exposed to air. These observations are part of a growing body of information on the long-term stability of epigraphene primary resistance standards. Graphene ; Metrology ; Quantization (signal processing) ; Sheet resistance ; Realization (probability) ; Quantum Hall effect ; Hall effect ; Ion implantation Graphene research and applications ; CCD and CMOS Imaging Sensors ; Analytical Chemistry and Sensors
Authors: Soohee Huh | Elvira Linne | Lilian Estaque | Grégory Pieters | M. Devereux | Olivier Baudoin
Source: Angewandte Chemie (article, 2025-01-17)
Field: Chemistry — Organic Chemistry

A C–H Arylation‐Based Enantioselective Synthesis of Planar Chiral Cyclophanes Abstract Despite the growing importance of planar chiral macrocyclophanes owing to their unique properties in different areas of chemistry, methods that are effective in controlling their planar chirality are restricted to certain molecular scaffolds. Herein, we report the first Pd(0)‐catalyzed enantioselective intermolecular C−H arylation that induces planar chirality by installing bulky aryl groups through dynamic kinetic resolution (DKR). A computer‐assisted approach allowed a fine‐tuning of the structure of the employed chiral bifunctional phosphine‐carboxylate ligands to achieve high enantioselectivities. A range of planar chiral macrocyclophanes were successfully synthesized from configurationally labile macrocyclic precursors via C−H arylation with various perfluoroarenes. Mechanistic investigations indicated that the reaction proceeds via reversible oxidative addition and enantiodetermining C−H activation. Selected macrocyclophane products showed interesting photophysical and chiroptical properties, which depended on both the nature of the ansa chains and the aromatic moieties. Enantioselective synthesis ; Chemistry ; Planar ; Cyclophane ; Planar chirality ; Stereochemistry ; Combinatorial chemistry ; Organic chemistry ; Catalysis ; Molecule ; Computer science Synthesis and Properties of Aromatic Compounds ; Surface Chemistry and Catalysis ; Supramolecular Chemistry and Complexes
Authors: Zhihao liu | Shizheng Song | Zena Tang | Shuo Liu | Jiaxin He | Ruibao Wu | Yanguang Zhou | J Q LI | Sheng Lin Zhou
Source: Angewandte Chemie (article, 2025-12-24)
Field: Chemistry — Inorganic Chemistry

Electrified Isoreticular Synthesis of Zeolitic Imidazolate Framework‐90 Membrane Through Self‐Templating for Tunable Gas Separations Abstract Metal–organic frameworks (MOFs) are amenable to isoreticulation, which provides a handle to fine‐tune the pore apertures and thus their gas separation capabilities as molecular‐sieving membranes. Electrified synthesis is an emerging and scalable approach for fabricating MOF membranes, notable for its ultrafast efficiency under ambient conditions. This rapid growth, however, poses a critical challenge to achieving crystallinity during isoreticular synthesis as excessively fast reaction kinetics might lead to the formation of amorphous products lacking long‐range order. Here, we present a self‐templating approach to form in situ structure‐directing subunits, guiding the ordered assembly at extreme kinetics. This strategy enables the electrified isoreticulation of zeolitic imidazolate framework‐8 (ZIF‐8) to ZIF‐90 with slightly larger pore apertures. Compared to the parent ZIF‐8 membrane, which exhibited a propylene permeance of 52 GPU and selectivities of 100–300, the isoreticular ZIF‐90 membrane delivers a ninefold higher permeance of 467 GPU while retaining a robust propylene/propane selectivity of 24. Permeance ; Zeolitic imidazolate framework ; Imidazolate ; Crystallinity ; Membrane ; Selectivity Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Zeolite Catalysis and Synthesis
Authors: Akari Sugano | Natsuki Inaba | Keitaro Matsuoka | Kazuki Sada
Source: Macromolecules (article, 2025-06-27)
Field: Chemistry — Organic Chemistry

<i>N</i>-Methylated Nylons as a Novel Library of Degradable Hydrophilic Homopolymers Nylon-p,q, the first synthetic fiber, is practically insoluble in water because the secondary amide group in the backbone forms a hydrogen bond network. Herein, we revisit N-methylated nylon-p,q as a novel class of degradable hydrophilic homopolymers. Although N-methylated nylons have been overlooked for over 80 years due to their unsuitability for fibers, we modernized them as hydrophilic polymers through simple N-methylation of nylons. We constructed a library of 24 types of N-methylated nylon-p,q, in which the tertiary amide group acts as a hydrophilic group, enabling fine-tuning of water solubility from soluble to insoluble by varying the carbon number (p,q). N-Methylated nylon-p,q with an optimal hydrophilic/hydrophobic balance exhibited lower critical solution temperature (LCST)-type phase separations with the formation of coacervate droplets. Furthermore, N-methylated nylons showed on-demand degradability under acidic conditions through the hydrolysis of amide groups. This research expands the potential of nylon as a hydrophilic polymer material satisfying modern societal demands. Polymer chemistry ; Chemistry ; Copolymer ; Polymer science ; Organic chemistry ; Polymer Advanced Polymer Synthesis and Characterization ; Polymer composites and self-healing ; Dendrimers and Hyperbranched Polymers
Authors: Maite Silva-Muñoz | Victor Martínez‐Agramunt | Macarena Poyatos | Eduardo Peris
Source: Inorganic Chemistry (article, 2025-12-11)
Field: Chemistry — Organic Chemistry

Redox-Switchable Naphthalenediimide–NHC Iridium Complexes for Switchable Catalysis in Aniline Methylation with Methanol We report the synthesis and characterization of rhodium and iridium complexes featuring a naphthalene-diimide (NDI)-functionalized N-heterocyclic carbene (NHC) ligand, in which the NDI unit is directly attached through an imide nitrogen. Electrochemical and spectroelectrochemical studies reveal that one- and two-electron reductions of the NDI moiety moderately enhance the electron-donating ability of the ligand, albeit to a lesser extent than in analogues where the NDI is fused to the carbene backbone. Catalytic investigations demonstrate that the iridium complexes efficiently promote the <i>N</i>-methylation of anilines with methanol via a borrowing-hydrogen pathway, outperforming the rhodium analogue. One-electron reduction of the NDI-NHC ligand leads to reversible deactivation of the catalyst, providing direct evidence for redox-switchable control of catalytic activity. Kinetic analyses and substrate studies indicate that imine reduction, rather than methanol dehydrogenation, constitutes the rate-determining step. These findings highlight NDI-NHC ligands as versatile redox-responsive platforms for fine-tuning electronic properties and catalytic performance in hydrgen-borrowing transformations. Iridium ; Rhodium ; Catalysis ; Methanol ; Moiety ; Carbene ; Aniline ; Ligand (biochemistry) N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Asymmetric Hydrogenation and Catalysis ; Catalytic C–H Functionalization Methods
Authors: Akari Sugano | Natsuki Inaba | Keitaro Matsuoka | Kazuki Sada
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Chemistry — Organic Chemistry

Revisiting N-Methylated Nylons Systematic Library for Degradable Hydrophilic Homopolymers Polymer chemistry ; Polymer science ; Materials science ; Chemistry ; Chemical engineering ; Engineering Advanced Polymer Synthesis and Characterization ; biodegradable polymer synthesis and properties ; Polymer composites and self-healing
Authors: Maite Silva-Muñoz (22832285) | Víctor Martínez-Agramunt (7203644) | Macarena Poyatos (1604674) | Eduardo Peris (1604671)
Source: Figshare (article, 2025-12-12)
Field: Chemistry — Organic Chemistry

Redox-SwitchableNaphthalenediimide–NHC IridiumComplexes for Switchable Catalysis in Aniline Methylation with Methanol We report the synthesis and characterization of rhodium and iridium complexes featuring a naphthalene-diimide (NDI)-functionalized N-heterocyclic carbene (NHC) ligand, in which the NDI unit is directly attached through an imide nitrogen. Electrochemical and spectroelectrochemical studies reveal that one- and two-electron reductions of the NDI moiety moderately enhance the electron-donating ability of the ligand, albeit to a lesser extent than in analogues where the NDI is fused to the carbene backbone. Catalytic investigations demonstrate that the iridium complexes efficiently promote the <i>N</i>-methylation of anilines with methanol via a borrowing-hydrogen pathway, outperforming the rhodium analogue. One-electron reduction of the NDI-NHC ligand leads to reversible deactivation of the catalyst, providing direct evidence for redox-switchable control of catalytic activity. Kinetic analyses and substrate studies indicate that imine reduction, rather than methanol dehydrogenation, constitutes the rate-determining step. These findings highlight NDI-NHC ligands as versatile redox-responsive platforms for fine-tuning electronic properties and catalytic performance in hydrgen-borrowing transformations. Iridium ; Rhodium ; Catalysis ; Methanol ; Moiety ; Carbene ; Aniline N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Asymmetric Hydrogenation and Catalysis ; Catalytic C–H Functionalization Methods
Authors: Lei Fang | Shaoping Feng | Heping Yan | Na Wu | Gaozhang Gou
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Chemistry — Electrochemistry

Synergistic Regulation of Photoluminescence in Covalent Organic Frameworks by Linkages and Functional Groups Photoluminescence ; Covalent bond ; Chemistry ; Nanotechnology ; Business ; Materials science ; Organic chemistry ; Optoelectronics Electrochemical Analysis and Applications
Authors: Ji‐Young Jung
Source: ECS Meeting Abstracts (article, 2025-07-11)
Field: Chemistry — Spectroscopy

Rapid Intra-Molecular Cyclization to Detect Nm Level Nitrite Ions The quantitative analysis of nitrite ions in materials, particularly in pharmaceutical products, is a vital component of the control strategy for nitrosamines, which are known carcinogens. Given the complexities associated with Ion Chromatography, Griess reagents have become a widely accepted alternative. However, these reagents present several shortcomings, including a color-fading effect and non-fluorescent properties, which create opportunities for the development of improved detection probe molecules. Recently, our laboratory has developed a series of nitrite probe molecules that facilitate an intramolecular Griess reaction through diazonium formation, followed by an electrophilic addition, leading to the formation of benzo[c]cinnoline products. Through a systematic examination of functional groups within the probe, we have successfully engineered a molecule that demonstrates both rapid responsiveness and high sensitivity down to nM level in solution. This presentation will elucidate how our modular approach enabled the systematic selection of the probe molecule and will outline the insights gained through electron fine-tuning to optimize performance and sensitivity. As anticipated, the molecular probe exhibits immediate colorimetric and fluorimetric changes upon exposure to very low concentrations of nitrite ions. Also both probe and product demonstrate the stability over a week. Furthermore, we have successfully applied our probe molecule in practical settings, such as the determination of nitrite levels in common excipients utilized in drug products. Nitrite ; Ion ; Chemistry ; Photochemistry ; Biophysics ; Nitrate ; Organic chemistry ; Biology Molecular Sensors and Ion Detection ; Chemical Synthesis and Analysis ; Nitric Oxide and Endothelin Effects
Authors: Dong Le | Wade Shipley | Liya Bi | Yufei Wang | Krista P. Balto | Rourav Basak | Hans A. Bechtel | Stephanie N. Gilbert Corder | Ilya Mazalov | Tesa Manto | Rachel Sammons | Yutong She | Fenglan Liang | Ganesh Raghavendran | Joshua S. Figueroa | Shaowei Li | Tod A. Pascal | Andrea R. Tao | Alex Frañó
Source: Research Square (preprint, 2025-10-14)
Field: Chemistry — Organic Chemistry

Spectroscopic Determination of Site-Selective Ligand Binding on Single Anisotropic Nanocrystals Steric effects ; Nanocrystal ; Ligand (biochemistry) ; Nanomaterials ; Molecule ; Scanning tunneling microscope ; Nanoparticle ; Characterization (materials science) Inorganic and Organometallic Chemistry ; Analytical Chemistry and Chromatography ; Protein Interaction Studies and Fluorescence Analysis
Authors: Benas Beklešovas | Vytautas Stankus | Aleksandras Iljinas
Source: Coatings (article, 2025-07-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Influence of Niobium Substitution on the Properties of Pb2Fe2O5 Thin Films Synthesized via Reactive Magnetron Sputtering Lead ferrite (Pb2Fe2O5) is a promising multiferroic material that exhibits both ferroelectric and magnetic properties at room temperature. This study investigates how substituting niobium and adjusting the synthesis temperature affect the structural, morphological, and ferroelectric properties of lead ferrite thin films deposited via reactive magnetron sputtering. Niobium-substituted PFO films (Pb2Fe2(1−x)Nb2xO5), where x corresponds to Nb2O5 contents of 3 wt.%, 5 wt.% and 10 wt.%, were prepared for this study, and denoted as PFONb3, PFONb5 and PFONb10, respectively. X-ray diffraction analysis confirmed the formation of Nb-substituted PFO phases, while polarization–electric field measurements demonstrated an increase in remnant polarization (Pr), with higher Nb content reaching a maximum Pr of 65 µC/cm2 at 10 wt.% Nb and a substrate temperature of 500 °C. Scanning electron microscopy and energy-dispersive spectroscopy revealed a uniform distribution of elements and a well-defined surface structure. These results highlight the need to fine tune synthesis parameters, such as temperature and substitution concentrations, to achieve optimal ferroelectric characteristics. Niobium ; Substitution (logic) ; Materials science ; Cavity magnetron ; Sputter deposition ; Thin film ; Sputtering ; Niobium oxide ; Metallurgy ; Nanotechnology ; Computer science Multiferroics and related materials ; Ferroelectric and Piezoelectric Materials ; Magnetic Properties and Synthesis of Ferrites