jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Qingqing Zou | Xin Wang | Shan Mou | Pei Zhang | Yingjuan Wang | Yun Wu | Xiaofang Tian | Meijie Xie | Qianchun Zhang
Source: Journal of Food Science (article, 2026-01-31)
Field: Materials Science — Materials Chemistry

Nitrogen‐Doped Carbon Quantum Dots for Tannic Acid Analysis in Complex Food Matrices The rapid, sensitive, and cost-effective detection of tannic acid (TA) in complex food matrices is essential for improving food safety standards. To meet this demand, nitrogen-doped carbon quantum dots (N-CDs) were prepared using a one-pot hydrothermal reaction using L-malic acid, citric acid, and tris(2-aminoethyl) amine as precursors. The excitation wavelength of the N-CDs was 430 nm, and the emission wavelength was 490 nm. Transmission electron microscopy (TEM), atomic force microscopy (AFM), X-ray photoelectron spectroscopy (XPS), Fourier transform infrared (FT-IR) spectroscopy, and X-ray diffraction (XRD) were used to characterize the prepared N-CDs, and the results revealed a uniform morphology and a nitrogen-rich surface structure. In addition, we found that the N-CDs exhibited excellent selectivity for TA, primarily attributed to the fluorescence quenching effect of TA on the N-CDs. Therefore, a fluorescent sensor for TA detection was constructed based on the N-CDs, with a linear detection range of 0.500-250 µM (R<sup>2</sup> = 0.99987) and a detection limit of 0.15 µM (S/N = 3). The practical applicability of the sensor was demonstrated by analyzing TA in beer, red wine, and apple juice, achieving recoveries ranging from 101% to 116% and RSDs between 3.0% and 5.4%. The fluorescence assay results were closely related to the HPLC-DAD validation results, highlighting the accuracy of the method. The N-CDs-based detection platform offers the advantages of simplicity, sensitivity, and reliability, providing a promising tool for routine TA monitoring in food safety applications. Detection limit ; Fluorescence ; Tannic acid ; X-ray photoelectron spectroscopy ; Transmission electron microscopy ; Fourier transform infrared spectroscopy ; Linear range ; Quantum dot ; Analytical Chemistry (journal) ; Quenching (fluorescence) Carbon and Quantum Dots Applications ; Melamine detection and toxicity ; Advanced Nanomaterials in Catalysis
Authors: Masoud Darvish Ganji | Hyunseok Ko
Source: Nanoscale Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Mechanistic Insights into Vacancy-Driven Activation and Dissociation of Hydrogen Peroxide on Ti₃C₂O₂ MXene in Water Comprehending peroxide activation at solid-liquid interfaces is essential for energy conversion, environmental cleanup, and catalysis. In this work, we use advanced electronic analyses, ab initiomolecular dynamics (AIMD)-driven machine-learned force fields... Hydrogen peroxide ; Dissociation (chemistry) ; Activation energy ; Peroxide ; Molecular dynamics ; Reaction mechanism MXene and MAX Phase Materials ; Machine Learning in Materials Science ; Ammonia Synthesis and Nitrogen Reduction
Authors: Pakin Noppawan | Kanyarat Saenthornsin | Sonchai Intachai | Kanyaphat Torboon | Pareenat Waenthongkham | Andrew J. Hunt
Source: ACS Omega (article, 2026-03-11)
Field: Chemistry — Organic Chemistry

Sustainable One-Pot Synthesis of Dihydropyrimidinones Using a Bio-Waste-Derived Magnetic Sulfonated SBA-16/NiAl-LDO Catalyst This study presents the development of a novel magnetic heterogeneous catalyst derived from waste sugarcane bagasse ash for the efficient one-pot synthesis of dihydropyrimidinones via the Biginelli reaction. The catalyst combines mesoporous SBA-16 silica with NiAl-layered double oxides (LDO) and Fe<sub>3</sub>O<sub>4</sub> nanoparticles, further functionalized with sulfonic acid groups to enhance surface acidity. The prepared SBA-16-SO<sub>3</sub>H/NiAl-LDO/Fe<sub>3</sub>O<sub>4</sub> catalyst exhibited excellent structural properties, high surface area, and superparamagnetic behavior, enabling easy recovery and reuse. Under optimized green conditions (ethanol, 90 °C, 6 h), the catalyst delivered outstanding yields of up to 99% for various aromatic aldehydes, demonstrating superior performance compared to conventional silica-based and magnetic catalysts. Sustainability analysis, including green metrics such as Process Mass Intensity, <i>E</i>-factor, and Atom Economy, confirmed the process's high efficiency and low environmental impact. The catalyst maintained high activity over multiple cycles with minimal efficiency loss, highlighting its potential for industrial applications with high turnover number (TON, 3,300) and turnover frequency (TOF, 550 h<sup>-1</sup>). This work introduces an innovative, biowaste-derived magnetic catalyst with excellent reusability and sustainability, offering a practical and environmentally friendly alternative for the synthesis of pharmaceutically valuable dihydropyrimidinones. Catalysis ; Reusability ; Bagasse ; Environmentally friendly ; Heterogeneous catalysis ; Sulfonic acid ; Superparamagnetism ; Magnetic separation Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity ; Microwave-Assisted Synthesis and Applications
Authors: Sophia Ezendu | Tibor Szilvási
Source: ChemRxiv (article, 2026-01-12)
Field: Materials Science — Polymers and Plastics

Extending Graph-based Lattice Kinetic Monte Carlo Simulations to Polymer Transformations Multiscale simulations offer a way to understand how polymer transformations proceed under realistic conditions, however existing workflows rely on empirically tuned parameters. The MUltiscale SImulation frameworK (MUSIK) integrates conformer analysis, density functional theory and high-level coupled-cluster energetics, and graph-based lattice kinetic Monte Carlo (kMC) to generate chemically accurate, spatially and temporally resolved kinetic models for polymer transformations without parameter fitting. The present work introduces MUSIK as a reproducible workflow and provides a step-by-step tutorial that shows how to construct, run, and analyze a lattice kMC model for base-assisted dehydrochlorination of polyvinyl chloride (PVC), supported by post-processing scripts that automate kMC trajectory analysis and polymer-structure reconstruction. Tutorial results demonstrate how MUSIK links atomic energetics and local structure to macroscopic kinetics and structural evolution and reproduces key experimental observations for PVC dehydrochlorination. MUSIK is generalizable to arbitrary polymer chemistries and can provide practical recommendations for polymer recycling, upcycling, and materials design to address plastic-waste challenge. Kinetic Monte Carlo ; Monte Carlo method ; Polymer ; Kinetic energy ; Lattice (music) ; Workflow ; Scripting language ; Work (physics) Polymer Science and PVC ; Organometallic Complex Synthesis and Catalysis ; Environmental remediation with nanomaterials
Authors: Liyong Zhai | Shuaiqi Gao | Linlin Guo | Shuangjiang Luo | Zhiyong Li | Huiyong Wang | Suojiang Zhang | Jianji Wang
Source: Science Advances (article, 2026-03-13)
Field: Materials Science — Materials Chemistry

Highly efficient light-gated COF membrane for precise multistage molecular separation Membrane technology is crucial for the separations in chemical and biochemical industries because of its flexibility and reliability. However, conventional multistage separation requires multiple membranes with different pore sizes, leading to low efficiency and high energy consumption. Inspired by the light-responsive behavior of stomata in natural leaves, we successfully fabricated a highly efficient light-gated covalent organic framework (COF) membrane by using click reaction to incorporate 53.5 weight % azobenzene into the nanochannels, where the pore size of this membrane could be dynamically switched between 0.73 and 0.93 nanometers because of the reversible trans-cis isomerization of azobenzene. Notably, the light-gated COF membrane enabled efficient multistage separations of cannabidiol oil (a high-value pharmaceutical), limonene, and chlorophyll in hemp oil as well as gold, silver, and iron ions in simulated natural ores. The separation process remained stable over 100 trans-cis-trans cycles as a result of the formation of stable triazole bonds. Thus, this work provides an instructive strategy to develop light-gated COF membranes for precise molecular separations. Membrane ; Covalent organic framework ; Covalent bond ; Flexibility (engineering) ; Membrane technology ; Nanometre ; Isomerization ; Work (physics) Covalent Organic Framework Applications ; Membrane Separation Technologies ; Supramolecular Chemistry and Complexes
Authors: Alexander V. Yakimov | Alexander A. Guda | С. А. Гуда | Bogdan Protsenko | Elena Groppo | Felipe Morais Bolner | Sébastien Norsic | Jean Raynaud | Vincent Monteil | Christophe Copéret
Source: ChemRxiv (article, 2026-03-05)
Field: Chemistry — Organic Chemistry

Nature of Surface Sites in Ziegler-Natta Pre-Catalysts from Quantitative Analysis of Ti K-edge X-Ray Absorption Spectra Ziegler-Natta catalysts, discovered in 1950s, are still nowadays central to the industrial production of polyethylene and polypropylene. Despite being the workhorse of the polymer industry and despite years of extensive research, the improvement of Ziegler-Natta catalysts has been mostly empirical. In particular, the coordination surrounding of Ti sites in pre-catalysts, key for the formation of active sites upon AlEt3 activation, has been highly debated. Notably, quantification of different Ti sites on the MgCl2 surface has not been possible so far, hindering the development of quantitative structure-activity relationships. In this work, we prepared a series of pre-catalysts with increasing concentration of BCl3 modifier during the catalyst synthesis, known to affect the amount of Cl- and alkoxo-ligands in the Ti local surrounding as well as the activity in ethylene polymerization. We develop a methodology, relying on a library of theoretical XAS spectra for DFT-optimized structural models, benchmarked on a series of well-defined molecular compounds. Quantitative analysis of XAS data allows us to evaluate the relative fractions of Ti sites in fully Cl-surrounding as well as containing alkoxide and O-donor ligands. The analysis shows that the number of Ti-O bonds (initially mostly present in their alkoxo-form) decreases upon treatment with BCl3 up to B/Ti ratio of 2, coherent with earlier proposals, and increases afterwards, due to O-donor ligands, likely related to B-alkoxo species coordinated to Ti. The catalytic activity of these pre-catalysts after activation with AlEt3 in ethylene polymerization passes through a maximum at B/Ti ratio of ~2, pointing to its relation to the detrimental effect of O-based ligands on the activity. This approach allows to address and quantify the metal speciation in the complex Ziegler-Natta pre-catalysts and relate this to their catalytic activity, a first step towards establishing quantitative structure-activity relationships. Ethylene ; Alkoxide ; Polymer ; Catalysis ; X-ray absorption spectroscopy ; Polyethylene ; Quantitative analysis (chemistry) ; Spectral line Organometallic Complex Synthesis and Catalysis ; biodegradable polymer synthesis and properties ; Polymer crystallization and properties
Authors: Aidyn Abilkas | Nargiz Kazhkenova | Bakhytzhan Baptayev | Robert J. O’Reilly | Mannix P. Balanay
Source: International Journal of Molecular Sciences (article, 2026-03-11)
Field: Chemistry — Electrochemistry

Simultaneous Multi-Ion Heavy Metal Sensing Using Pulse and Stripping Voltammetry at Functionalized Nanomaterial-Modified Glassy Carbon Electrodes Glassy carbon electrodes (GCEs) have gained increased attention for the sensitive electrochemical detection of heavy metals due to their excellent chemical stability, wide potential window, and good electrical conductivity. These characteristics make GCEs an effective platform for sensor development. In particular, nanomaterial-modified GCEs have emerged as a promising strategy, offering enhanced sensitivity, selectivity, and faster response compared to conventional analytical techniques. This review summarizes recent advances over the past five years in the use of GCEs modified with chemically synthesized nanoparticles for the simultaneous detection of multiple heavy metal ions, including cadmium, lead, mercury, and chromium. It also includes how quantum chemical methods have aided our understanding of these phenomena. Heavy metals pose significant environmental and public health risks, with well-documented neurological, cardiovascular, reproductive, and carcinogenic effects, highlighting the need for accurate and rapid monitoring methods. Regulatory limits established by organizations such as the World Health Organization and the Environmental Protection Agency further emphasize the demand for highly sensitive detection technologies. This review examines the fundamental properties of GCEs, common nanomaterial modification techniques, and their application in multi-ion detection systems. Key advantages such as cost-effectiveness, portability, and adaptability to diverse sample matrices are highlighted. Current challenges, including electrode fouling, selectivity, and matrix interference, are also addressed, along with future perspectives for improving GCE-based sensors for real-world environmental monitoring. Stripping (fiber) ; Glassy carbon ; Electrode ; Anodic stripping voltammetry ; Nanomaterials ; Electrochemistry ; Carbon fibers ; Voltammetry ; Complex matrix Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Analytical Chemistry and Sensors
Authors: Zhuofan Shen | Mary G. Siriboe | Xinkun Ren | Thakshila Dayananda | Jermaine L. Jenkins | Sagar Khare | Rudi Fasan
Source: Nature Communications (article, 2026-01-26)
Field: Chemistry — Organic Chemistry

Computational design of generalist cyclopropanases with stereodivergent selectivity Stereodivergent catalysis, whereby the full complement of stereoisomeric products is obtained through a set of stereocomplementary catalysts, represents a powerful tool for synthetic organic and medicinal chemistry. Despite recent progress in engineering biocatalysts for new-to-nature cyclopropanation reactions, cyclopropanases featuring a combination of stereodivergent selectivity with broad substrate scope have been elusive. Here, we report a mechanism-based, multi-state computational design workflow useful for the design of 'generalist' cyclopropanation biocatalysts with tailored selectivity. Using this strategy, cyclopropanases with high and predictable trans-(1 R,2 R), cis-(1 R,2S), or cis-(1S,2 R)-stereoselectivity in the transformation of a broad range of olefin substrates are designed based on three different hemoprotein scaffolds, including one (indoleamine 2,3-dioxygenase-1) not previously reported to support non-native carbene transfer reactions. Combined with a previously reported trans-(1S,2S)-stereoselective cyclopropanase, this biocatalytic toolbox provides access to a full set of cyclopropane stereoisomers from over 20 structurally diverse olefin substrates with high diastereo- and enantioselectivity (up to 99% de. and 99% ee). Crystal structures of a designed catalyst show good agreement with the computational model and highlight the role of subtle conformational heterogeneity in determining stereoselectivity. We envision that the present computational design methodology can guide the development of biocatalysts with tailored stereoselectivity for other carbene transfer reactions and enzymatic transformations. Cyclopropanation ; Stereoselectivity ; Selectivity ; Cyclopropane ; Substrate (aquarium) ; Olefin fiber ; Carbene ; Workflow Cyclopropane Reaction Mechanisms ; Enzyme Catalysis and Immobilization ; Click Chemistry and Applications
Authors: Jiabin Wen | Weiyu Lin | Chaoyang Wang | Xinyue Li | Jina Yu | Juanjuan Bian | Kang Sun | Songbo Chen | Guowu Zhan
Source: Carbon Future (article, 2026-03-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Green reorganization of lignin aromatic units toward porous carbon for ultrahigh performance supercapacitors Lignin, the most abundant aromatic biopolymer on Earth, serves as a sustainable but underutilized precursor for advanced carbon materials. Herein, we introduce a green hydrothermal reorganization strategy designed to direct the transformation of lignin into porous carbons with an ultrahigh specific surface area for advanced supercapacitors. The hydrothermal treatment effectively removes hydroxylated functional groups while preserving and enriching aromatized lignin units, resulting in a structurally optimized precursor for subsequent reorganization into porous carbon. The optimized carbon material (HEHLC-800) demonstrates an exceptionally high specific surface area of approximately ~3598 m<sup>2</sup> g<sup>-1</sup>, accompanied by a well-balanced distribution of micropores and mesopores. In symmetric supercapacitor configurations, HEHLC-800 delivers significantly superior energy-power characteristics compared to commercial activated carbon (YP-80). Specifically, it achieves a high energy density of 91.9 Wh kg<sup>-1</sup> at a power density of 427.5 W kg<sup>-1</sup> and retains 70.2 Wh kg<sup>-1</sup> even at a high power density of 43.7 kW kg<sup>-1</sup> under a 3.5 V ionic liquid electrolyte. This work offers a sustainable, scalable route for producing biomass-derived carbons that exceed commercial benchmarks in high-energy supercapacitors. Supercapacitor ; Lignin ; Hydrothermal circulation ; Carbon fibers ; Porosity ; Specific surface area Supercapacitor Materials and Fabrication ; Lignin and Wood Chemistry ; Catalysis for Biomass Conversion
Authors: Feng Wang | Beidian Li | Mingtong Wang | Shuhao Huo | Bin Zou | Anzhou Ma | Guoqiang Zhuang | Ling Xu
Source: Catalysts (article, 2026-03-02)
Field: Materials Science — Materials Chemistry

Organic Framework-Based Nanozymes: Design, Property, and Application Although natural enzymes have a high catalytic activity as biocatalysts, they still face many limitations in practical applications, including high preparation and purification costs, poor environmental stability, and difficulties in recovery and reuse. Nanozymes are a class of synthetic nanomaterials with enzymatic catalytic properties. They are regarded as promising alternatives to natural enzymes due to their low cost, good stability, adjustable catalytic activity, and easy surface modification. Among many nanozyme materials, metal–organic frameworks (MOFs) and covalent organic frameworks (COFs) have attracted much attention due to their high specific surface area, adjustable porosity, and stable framework structure. This review summarizes the latest research progress of nanozymes based on MOFs and COFs and reveals the catalytic properties of different enzymes (oxidase, peroxidase, catalase, glucose oxidase, superoxide dismutase, hydrolase) simulated by them. In addition, their potential applications in sensors and medical fields are discussed. Finally, this review discusses the current challenges and developments of organic framework-based nanozymes and provides suggestions for future research directions. Catalysis ; Nanomaterials ; Covalent bond ; Surface modification Advanced Nanomaterials in Catalysis ; Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Luca Brugnoli | Mathieu Salanne | A. Marco Saitta | Alessandra Serva | Arthur France-Lanord
Source: SPIRE - Sciences Po Institutional REpository (preprint, 2026-03-23)
Field: Materials Science — Materials Chemistry

Overcoming sampling limitations using machine-learned interatomic potentials: the case of water-in-salt electrolytes Machine-learned interatomic potentials hold the promise to enable the modeling of highly concentrated liquids over meaningful timescales, far from reach for current ab initio electronic structure methods. Here we evaluate the performances of various MACE potentials in modeling a $21 m$ water-in-salt electrolyte based on lithium bis(trifluoromethanesulfonyl)imide. We test out-of-the-box foundation models, as well as both fine tuning and from scratch training strategies. Our simulations demonstrate that surrogate models allow to overcome sampling limitations of ab initio molecular dynamics, reaching an excellent agreement with experimental observables such as the structure factor. We also demonstrate the benefit of fine tuning a foundation model over training from scratch: in terms of data efficiency, but most importantly as a means to provide information regarding configurations hard to sample, such as short Li$^+$--Li$^+$ distances. Finally, we show that depending on the reference exchange-correlation functional, empirical dispersion correction schemes can be detrimental. All in all, our work shows that machine-learned interatomic potentials are a good fit for the modeling of highly concentrated electrolytes over long timescales. Observable ; Ab initio ; Electrolyte ; Sampling (signal processing) ; Work (physics) ; Dispersion (optics) ; Interatomic potential ; Foundation (evidence) Machine Learning in Materials Science ; Advanced Battery Materials and Technologies ; Block Copolymer Self-Assembly
Authors: Thanh-Hiep Thi Le | Mohammad Reza Alizadeh Kiapi | Dhruv Menon | David Fairen‐Jiménez | Manuel Á. Ortuño
Source: The Journal of Physical Chemistry C (article, 2026-02-19)
Field: Chemistry — Inorganic Chemistry

Oxidative Ring-Opening of Dimethylfuran in Zeolitic Imidazolate Frameworks through Computational Design Furans are versatile feedstocks for producing valuable chemicals and fuels, with 2,5-dimethylfuran (DMF) particularly standing out for its potential in oxidative ring-opening reactions, yielding enediones. The zeolitic imidazolate framework ZIF-8 has shown promise as a mediator to achieve high selectivity, although a precise mechanistic understanding of how this heterogeneous system works is unclear. Here, we employ a computational protocol, combining a configurational search with force fields (GFN-FF) with a refinement at the periodic density functional theory (DFT) level, to model the oxidation of DMF with H<sub>2</sub>O<sub>2</sub> and explicit MeOH solvent in the absence and presence of ZIF-8. In line with experimental observations, our results reveal that ZIF-8 suppresses overoxidation of the enedione <i>cf</i>. to results for the blank reaction. We further substituted the methyl group of ZIF-8 with other groups and tested the resulting materials in the above-mentioned reaction. We observe that vinyl-substituted ZIF emerges as the most selective material, while ZIF-H (SALEM-2) offers poor selectivity when compared with the blank reaction. A featurization study, correlating energy barriers and structural features, reveals how pore accessibility and linker geometry influence the selectivity. Our findings seek to deepen the understanding of molecular interactions in ZIFs and guide the rational design of MOFs for biomass conversion. Zeolitic imidazolate framework ; Rational design ; Density functional theory ; Linker ; Blank ; Oxidative phosphorylation ; Imidazolate ; Selectivity Metal-Organic Frameworks: Synthesis and Applications ; Catalysis for Biomass Conversion ; Metal-Catalyzed Oxygenation Mechanisms