jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Niklas Geue | Kim Greis | Hari R Newnham | Grigore A. Timco | R. Winpenny | Perdita E. Barran
Source: ChemRxiv (article, 2026-03-21)
Field: Materials Science — Materials Chemistry

Topology Switching in Polymetallic Fragments Governed by Metal Encapsulation Metallosupramolecular assemblies are promising platforms for selective extraction, catalysis, and molecular recognition, yet their solution-phase synthesis often relies on complex selfassembly pathways that can be difficult to control. Here, using ion mobility mass spectrometry supported by density functional theory calculations, we introduce a gas-phase approach for directing topology in polymetallic complexes based on the encapsulation of coordination metal cations within a homometallic {Cr₈} ring. Upon inclusion, the resulting host-guest complexes undergo collision-induced dissociation to produce distinct polymetallic fragments whose topologies-ring, host-guest complex or open chain-depend on the identity of the guest cation. This controlled topology switching enables the targeted synthesis of new polymetallic rings, host-guest complexes and open chains in vacuo and provides insight into the stoichiometric and conformational preferences of these assemblies. Encapsulation (networking) ; Topology (electrical circuits) ; Metal ; Bimetal Quasicrystal Structures and Properties ; Quantum chaos and dynamical systems ; Diffusion and Search Dynamics
Authors: Joana Bustamante | Anupama Ghata | Aakash Naik | Christina Ertural | Katharina Ueltzen | Wolfgang G. Zeier | Janine George
Source: Journal of Materials Chemistry A (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Thermal transport in Ag <sub>8</sub> <i>T</i> S <sub>6</sub> ( <i>T</i> = Si, Ge, Sn) argyrodites: an integrated experimental, quantum-chemical, and computational modelling study Argyrodite-type Ag-based sulfides combine exceptionally low lattice thermal and high ionic conductivity, making them promising candidates for thermoelectric and solid-state energy applications. Thermal ; Thermal energy ; Thermal conductivity ; Ionic bonding ; Thermoelectric effect ; Energy (signal processing) ; Thermoelectric cooling ; Thermoelectric materials Advanced Thermoelectric Materials and Devices ; Thermal Expansion and Ionic Conductivity ; Heusler alloys: electronic and magnetic properties
Authors: Eric Ostovich | Cheng-Hsin Huang | Lisbeth Díaz | Christy L. Haynes | Rebecca Klaper
Source: Environmental Science Nano (article, 2026-01-01)
Field: Materials Science — Biomaterials

High-content imaging reveals how tuning nanoparticle hydrophobicity impacts interactions between porous silica nanoparticles and plant biosurfaces This work uses high-content imaging to investigate how tuning surface hydrophobicity impacts interactions between porous silica nanoparticles and plant biosurfaces. Nanoparticle ; Porosity ; Electrostatic interaction ; Porous medium ; Electrostatics Diatoms and Algae Research ; Nanoparticles: synthesis and applications ; Silicon Effects in Agriculture
Authors: Zaineb Litim | Ameni Ben Abdeljaoued | Amal Abdelhamid | Abderrahman Bouraoui | İsmail Özdemir | Naceur Hamdi | Mohamed Ali Soussi | Jamil Kraiem
Source: RSC Advances (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Design, green synthesis and biological evaluation of fluorinated <i>N</i> -acyl sulfonamides as novel anti-inflammatory agents: an <i>in vivo</i> and <i>in silico</i> study The <i>N</i>-acylsulfonamide functional group constitutes a key moiety in numerous successful drugs, primarily due to its high chemical stability and favorable human tolerance profile. Herein, we report the development of a new eco-friendly and highly efficient approach for the preparation of <i>N</i>-acylsulfonamides. This method involves the synthesis of <i>N</i>-sulfonyloxaziridines <i>via</i> oxidation of the corresponding <i>N</i>-sulfonylimines, followed by a facile rearrangement into <i>N</i>-acylsulfonamides under mild and green conditions. The methodology afforded a diverse range of <i>N</i>-acylsulfonamides in good yields and high atom economy (AE). The synthesized compounds were subsequently evaluated for their <i>in vivo</i> anti-inflammatory activity. Specifically, the fluorinated <i>N</i>-acylsulfonamides 3c, 3e, and 3f exhibited potent inhibitory activity against carrageenan-induced inflammation, surpassing the reference drug (diclofenac). Analysis of the structure-activity relationship (SAR) highlighted the critical role of fluorine in enhancing this anti-inflammatory potential. Molecular docking and ADME-T studies were undertaken to elucidate the molecular mechanisms of action and predict the pharmacokinetic profile of these compounds on their biological targets. Green chemistry ; Sulfonamide ; Biological activity ; Reaction conditions Sulfur-Based Synthesis Techniques ; Fluorine in Organic Chemistry ; Enzyme function and inhibition
Authors: Deepjyoti Das | Pragati Sinha | Pothuraju Naresh | Sombir Saharan | Azger Dusthackeer VN | Krishna VeniNagappan | Vinod L. Gaikwad | Ramalingam Peraman
Source: Separation Science Plus (article, 2026-01-01)
Field: Chemistry — Analytical Chemistry

Stability Indicating High‐Performance Liquid Chromatographic Method for the Assessment of Thermal Stability of Antitubercular Drug Combinations, and Characterization of Rifampicin–Isoniazid Adduct Impurity ABSTRACT A stability indicating high‐performance liquid chromatographic method was developed for the determination of the thermal stability of antitubercular drug combinations. The method separated the analytes and degradation products using a gradient elution of a mixture of ammonium formate buffer and methanol on a C 18 column. The method demonstrated acceptable specificity, resolution, linearity, precision, and accuracy for isoniazid, pyrazinamide, and rifampicin. The method was robust against changes in %buffer composition (± 2%), flow rate (± 0.1 mL/min), and column temperature (± 2°C). The method demonstrated the thermal stability of each drug alone and their three and two‐drug combinations at 70°C for 10 days. The developed method revealed that the %degradation of isoniazid and rifampicin was relatively higher in the isoniazid–rifampicin combination than in the isoniazid–rifampicin–pyrazinamide combination. On Days 5 and 10, the respective percentages of degradation of 69.17% and 74.79% were recorded for rifampicin in the isoniazid + rifampicin combination, while the percentages of degradation of 78.99% and 80.0% were observed for isoniazid in the isoniazid + rifampicin combination. The %degradation for isoniazid and rifampicin was higher by 1.5‐2‐folds in isoniazid–rifampicin than in isoniazid + rifampicin + pyrazinamide combinations. Overall, the anti‐tuberculosis fixed‐dose combination generated 14 degradation products (Impurities 1–14), among which Impurity 12 was the most prominent. Accordingly, Impurity 12 was characterized as 3‐(isonicotinoylhydrazinomethyl) rifamycin by ultraviolet‐visible‐near infrared spectroscopy, Fourier transform infrared spectroscopy, Hydrogen‐1 nuclear magnetic resonance, and liquid chromatography‐high resolution mass spectrometry (mass‐to‐charge ratio 843.350 of M‐H). Furthermore, it was identified as a reaction product of isoniazid and rifampicin, generated at elevated temperatures. The isolated impurity was screened against Mycobacterium tuberculosis H 37 Rv and was found to be inactive with a minimum inhibitory concentration of &gt; 250 µg/mL. Then, this method was applied to detect the isoniazid–rifampicin reaction products in marketed tablets and stability samples from an in‐house liposome formulation study. Isoniazid ; Rifampicin ; Ammonium formate ; Pyrazinamide ; Impurity ; Thermal stability ; Fourier transform infrared spectroscopy ; Forced degradation ; Mass spectrometry Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography ; Drug Solubulity and Delivery Systems
Authors: Jan Stoulil | Lea Gaigneaux | Richard Bureš | Šárka Msallamová | Veronika Balejová | Jaroslav Fojt | Vojtěch Hybášek | Jitřenka Jírů | Dalibor Vojtěch | Zdeněk Tolde | Aleš Jíra
Source: Anti-Corrosion Methods and Materials (article, 2026-01-28)
Field: Materials Science — Materials Chemistry

Release of titanium species from 3D printed gyroid implant of the novel beta alloy TiNb25Ta4Sn8 Purpose Metal implants have a significantly higher elastic modulus than bone, which can lead to difficult osseointegration. One way to adapt them is to use porous structures, but these can lead to an increase in the corrosion rate and the release of increased amounts of metal species into the human body. The purpose of this article is to study the kinetics of Ti species dissolution into the human body. Design/methodology/approach This work focused on the spontaneous release of Ti species from a 3D printed gyroid structure of the beta alloy TiNb25Ta4Sn8. The dissolution kinetics were monitored by exposure tests in a physiological saline solution environment with the addition of fluoride (PSF) and minimum essential medium (MEM) followed by Ti determination by electrothermal atomic absorption spectrometry (ET-AAS). Findings The dissolution rate from the low-grade passive layer in the fluoride environment is controlled by cathodic oxygen reduction. In a fluoride-free environment, the quality of the passive layer is high and dissolution is not dependent on the oxygen content in the environment. Numeric simulations confirmed a sufficient rate of Ti excretion from the bloodstream. The corrosion rate is sufficiently low (215 nm.a-1) even in the more aggressive fluoride-containing environment and does not compromise the mechanical properties and functionality of the implant for a lifetime of 30 a. Originality/value This work dealt a novel beta alloy TiNb25Ta4Sn8 using processing by modern 3D printing technology into a gyroid structure, which provides the most isotropic mechanical properties of all porous structures. Dissolution ; Alloy ; Gyroid ; Titanium alloy ; Corrosion ; Titanium ; Layer (electronics) Titanium Alloys Microstructure and Properties ; Bone Tissue Engineering Materials ; Shape Memory Alloy Transformations
Authors: Fei Zhao | F. Ding | Fei Du | Yao Tang | S. Li | Wen Zhang | Y. Zhang | Qian Liu
Source: Angewandte Chemie International Edition (article, 2026-02-18)
Field: Materials Science — Materials Chemistry

Energy‐Level‐Selective Dye Sensitization Enables Enhanced Ultraviolet Upconversion Emission Ultraviolet (UV) upconversion emission is attractive because high-energy photons can initiate photophysical and photochemical transformations that are inaccessible with longer-wavelength irradiation. However, conventional Yb<sup>3+</sup>-sensitized upconversion nanoparticles (UCNPs) exhibit intrinsically weak 4f-4f absorption and significant energy dispersion among multiple energy levels, limiting their ability to generate intense, spectrally focused UV emission. Here, we introduce a direct dye-sensitization strategy that dramatically enhances Tm<sup>3</sup> <sup>+</sup>-based UV upconversion emission. Using cyanine dye Cy5 as a molecular antenna, 635 nm excitation selectively populates the Tm<sup>3+ 1</sup>D<sub>2</sub> state, yielding intense emission at 361 and 451 nm. Mechanistic studies revealed a direct energy transfer from photo-excited Cy5 to Tm<sup>3+</sup>, in which a <sup>3</sup>F<sub>2,3</sub>-mediated two-photon upconversion process efficiently populates the <sup>1</sup>D<sub>2</sub> level. Subsequent radiative relaxation generates well-defined UV and blue emissions. Compared with conventional 980 nm excitation, this dye-sensitized Tm<sup>3+</sup> UV emission shows a three-orders-of-magnitude enhancement from ultrasmall ∼7 nm UCNPs. Furthermore, we demonstrated that Cy5 sensitized Tm<sup>3+</sup> UV emission can facilitate the photochemical reaction in a microreactor, underscoring its practical utility. This generalizable approach provides a versatile platform for creating bright, spectrally concentrated UV upconversion systems for photochemical, photocatalytic, and photonic applications. Photon upconversion ; Ultraviolet ; Cyanine ; Excitation ; Absorption (acoustics) ; Radiative transfer ; Energy transfer Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Radiation Detection and Scintillator Technologies
Authors: Anqi Gao | Erhu Guo | Bin Wang | Dongxu Zhang | Kai Cheng | X. Wang | Aiying Zhang | Guoliang Wang
Source: Foods (article, 2026-02-11)
Field: Chemistry — Analytical Chemistry

Development and Interpretability Analysis of Near-Infrared Spectroscopy Models for Fat and Protein Prediction in Foxtail Millet [Setaria italica (L.) Beauv.] Foxtail millet is a nutritionally important cereal whose fat and protein content directly influence its nutritional quality and processing properties. To overcome the limitations of traditional detection methods, developing rapid, non-destructive, and interpretable models is essential. A total of 214 samples of the foxtail millet cultivar "Changnong No. 47" were used in this study. The Sparrow Search Algorithm was introduced to screen stable key wavelengths by statistically analyzing their selection frequency. Based on the selected wavelengths, quantitative models were constructed using Partial Least Squares Regression (PLS), Random Forest (RF), and Support Vector Machine. The SHapley Additive exPlanations method was employed to quantify the direction and magnitude of contributions of the key wavelengths within the model. Results show the selection of 13 key wavelengths for fat and 15 for protein. The RF model delivered the best prediction for fat content (R<sub>P</sub><sup>2</sup> = 0.797, RMSE<sub>P</sub> = 0.218%, RPD<sub>P</sub> = 2.219), while the PLS model performed best for protein content (R<sub>P</sub><sup>2</sup> = 0.695, RMSE<sub>P</sub> = 0.268%, RPD<sub>P</sub> = 1.811). The methodology established in this study can not only be applied to the rapid quality assessment of millet but also be extended to analyze the nutritional components of other grains. Interpretability ; Partial least squares regression ; Selection (genetic algorithm) ; Foxtail ; Support vector machine ; Random forest ; Key (lock) ; Quality (philosophy) Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Food composition and properties
Authors: Zengheng Hao | Wen Zhang | Yugui Liu | Jianhui Xu | Haidong Liu | Shutong Tang | Junan Shen
Source: Molecules (article, 2026-02-25)
Field: Materials Science — Polymers and Plastics

Thermally Reversible and Recyclable Polyethylene Networks via Furan–Maleimide Diels–Alder Dynamic Covalent Chemistry The formation of recyclable polyethylene materials is significantly limited by traditional crosslinking methods, which involve solvent-heavy processes and permanent chemical bonds that cannot be undone. Herein, we report an environmentally friendly and scalable approach to construct a thermo-reversible polyethylene network (PE-g-DA) via solvent-free, one-step melt processing based on furan-maleimide Diels-Alder (D-A) dynamic covalent chemistry. Furan-functionalized polyethylene was dynamically crosslinked with bismaleimide during melt mixing, fully compatible with conventional polyolefin processing techniques. FTIR spectroscopy, temperature-dependent solubility, and differential scanning calorimetry collectively confirm the reversible formation and dissociation of D-A adducts, enabling thermal switching of the network structure. Equilibrium swelling experiments based on the Flory-Rehner model indicate that the crosslink density can be precisely controlled by varying the bismaleimide content. As a result, PE-g-DA exhibits significantly enhanced tensile strength while maintaining high ductility at moderate crosslink densities. Notably, the dynamic network allows efficient thermal reprocessing, with recycled samples retaining approximately 93% and 80% of their original tensile strength after the first and second reprocessing cycles, respectively. Moreover, intrinsic thermal self-healing behavior is directly visualized by scanning electron microscopy at 120 °C. This work demonstrates that combining dynamic Diels-Alder chemistry with solvent-free melt processing offers a practical and sustainable route to recyclable, reprocessable, and self-healable polyethylene materials with clear potential for large-scale industrial production. Polyolefin ; Polyethylene ; Differential scanning calorimetry ; Covalent bond ; Ultimate tensile strength ; Fourier transform infrared spectroscopy ; Dissociation (chemistry) Polymer composites and self-healing ; Polymer crystallization and properties ; Carbon dioxide utilization in catalysis
Authors: G. R. Berdiyorov | Brahim Aïssa
Source: npj 2D Materials and Applications (article, 2026-01-16)
Field: Materials Science — Materials Chemistry

Robust conductivity of goldene against structural defects and mechanical deformations: a first-principles study A key challenge in flexible electronics is identifying materials that maintain high electrical conductivity under mechanical deformations. Low-dimensional materials like graphene offer substantial benefits due to their mechanical robustness and high conductivity. However, their electrical performance is significantly compromised by mechanical stresses and structural defects such as vacancies and dislocations. Here, we study the effects of structural defects and mechanical deformations on the electronic transport properties of goldene, a single-layer of hexagonally arranged gold atoms, to explore its potential for flexible electronics. Our quantum transport calculations reveal that goldene maintains its conductivity effectively, exhibiting only a 1.7% reduction in conductance under a tensile strain of 5%. Additionally, the introduction of single-vacancy and divacancy defects results in conductance reductions of only 2% and 3%, respectively. Most importantly, goldene’s conductivity remains robust under both bending and twisting, distinguishing it from graphene and positioning it as an outstanding candidate for flexible nanoelectronics. Graphene ; Conductivity ; Conductance ; Ultimate tensile strength ; Electrical resistivity and conductivity ; Bending ; Robustness (evolution) ; Flexible electronics Graphene research and applications ; 2D Materials and Applications ; Molecular Junctions and Nanostructures
Authors: Timo Jensen | Mira Wilkens | Holger Rehmann | Maria Mucke | Dominik Bents | Petra Janning | Andreas Brockmeyer | Stefan Veltel | Matthias Peipp | Antje Labes | Wolfgang Bilger | Levent Piker
Source: Marine Life Science & Technology (article, 2026-03-30)
Field: Chemistry — Inorganic Chemistry

Novel vanadium-dependent haloperoxidases from macroalgae and their expression in response to biotic and abiotic stressors in Saccharina latissima Abstract Vanadium-dependent haloperoxidases (vHPOs) are essential enzymes in macroalgae, known for their ability to catalyze halogenation reactions using halides and hydrogen peroxide. These enzymes facilitate the biosynthesis of halogenated compounds that contribute to the defense mechanisms of algae and are considered to play a crucial role in the oxidative stress response. Using a transcriptomic approach, we discovered and analyzed about 70 novel vHPO sequences from nine different macroalgae species collected in the Baltic Sea. All sequences were carefully selected for their universal catalytic center characterized by structurally conserved residues essential for catalysis and vanadate-binding. Mass spectrometry provided evidence for eight of those proteins in extract fractions of the brown alga Saccharina latissima . Using RT-qPCR, we also investigated the role of vHPO gene expression in stress response on a subset of S. latissima vHPO transcripts by exposing it to different stressors including copper excess, oxidative stress, and biotic stress mimicked by elicitor treatment using a S. latissima tissue homogenate. The optimal quantum yield of photosystem ll served as a physiological plant stress parameter ( F V / F M ). Our data support the hypothesis that these enzymes are involved in mitigating oxidative stress, as suggested by up-regulation in gene expression following H 2 O 2 and elicitor treatments, and are likely involved in environmental stress response. This work advances our understanding of vHPO function in marine algae and highlights their potential role in responding to environmental stress. Elicitor ; Abiotic component ; Algae ; Abiotic stress ; Transcriptome ; Saccharina ; Enzyme ; Laminaria digitata ; Oxidative stress Vanadium and Halogenation Chemistry ; Photosynthetic Processes and Mechanisms ; Microbial metabolism and enzyme function
Authors: Mathys Le Grand | Pascal Urard | D. Rideau | Loumi Tremas | Damien Maitre | Louis-Henri Fernandez-Mouron | Adam Fuchs | Régis Orobtchouk
Source: ArXiv.org (article, 2026-01-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhanced posterior sampling via diffusion models for efficient metasurfaces inverse design The inverse design of metasurfaces faces inherent challenges due to the nonlinear and highly complex relationship between geometric configurations and their electromagnetic behavior. Traditional optimization approaches often suffer from excessive computational demands and a tendency to converge to suboptimal solutions. This study presents a diffusion-based generative framework that incorporates a dedicated consistency constraint and advanced posterior sampling methods to ensure adherence to desired electromagnetic specifications. Through rigorous validation on small-scale metasurface configurations, the proposed approach demonstrates marked enhancements in both accuracy and reliability of the generated designs. Furthermore, we introduce a scalable methodology that extends inverse design capabilities to large-scale metasurfaces, validated for configurations of up to $98 \times 98$ nanopillars. Notably, this approach enables rapid design generation completed in minute by leveraging models trained on substantially smaller arrays ($23 \times 23$). These innovations establish a robust and efficient framework for high-precision metasurface inverse design. Inverse ; Constraint (computer-aided design) ; Reliability (semiconductor) ; Scalability ; Inverse problem ; Sampling (signal processing) ; Consistency (knowledge bases) ; Nonlinear system Metamaterials and Metasurfaces Applications ; Advanced Wireless Communication Technologies ; Acoustic Wave Phenomena Research
Authors: Eglė Šidlauskaitė | Andrius Merkys | A. C. Vaitkus | Algirdas Grybauskas | Saulius Gražulis
Source: ArXiv.org (article, 2026-01-05)
Field: Chemistry — Physical and Theoretical Chemistry

Determination of bonding radii from small-molecule crystal structures X-ray crystallography rarely captures chemical bonding between atoms of a structure in question. Most of the time distance-based heuristics are applied to establish the pairs of bonded atoms. One class of such heuristics depends on a set of bonding radii that estimate the idealised size of each chemical element in a bond. This publication describes an unsupervised workflow for deriving a bonding radii set from crystal structure data in the Crystallography Open Database. Heuristics ; Crystal structure ; Set (abstract data type) ; Crystal (programming language) ; Workflow ; Chemical bond ; RADIUS ; Crystal structure prediction Crystallography and molecular interactions ; Machine Learning in Materials Science ; Enzyme Structure and Function