jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jacob Jan van der Wal | Jorn D. Steen | Ann‐Kathrin Rückert | Roman Yu. Peshkov | Michiel Hilbers | P. Tim Prins | Wybren Jan Buma | Andreas Orthaber | Stefano Crespi
Source: Angewandte Chemie International Edition (article, 2025-11-30)
Field: Materials Science — Materials Chemistry

Acid‐ and Nucleophile‐Gated Photoisomerization of Phosphaindirubin Nature uses protonation and microenvironmental effects to modulate photoisomerization, as seen in rhodopsins and GFP. Inspired by this, we report phosphaindirubin (PI), a visible-light responsive photoswitch bearing a stereogenic phosphorus center that exhibits reversible Z/E isomerization controlled by light, acid, and nucleophiles. While structurally related to photoinert isoindigo, phosphaindirubin undergoes efficient Z→E isomerization in low-polarity solvents but remains inert in polar media unless protonated. Acid gating alters the excited-state landscape, enabling switching under light irradiation in acetonitrile. Strikingly, the thermal back-isomerization of PI is accelerated by nucleophiles, including pyridine and iodide, offering an underexplored mechanism for catalyzing double bond rotation. This triple-responsiveness to light, acid, and nucleophile enables reversible, fatigue-resistant cycling between Z- and E-forms. These findings introduce a new design principle for photoswitches based on dynamic, multi-stimuli gating of excited-state and ground-state reactivity. Photoswitch ; Isomerization ; Photoisomerization ; Protonation ; Gating ; Double bond ; Pyridine Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; ATP Synthase and ATPases Research
Authors: Cecilia Cerretani | Donato Ranieri | Giacomo Romolini | Christian Brinch Mollerup | Letizia Liccardo | Elena-Alexandra Niţă | Loredana Latterini | Tom Vosch
Source: The Journal of Physical Chemistry Letters (article, 2025-10-09)
Field: Materials Science — Materials Chemistry

Dynamic Equilibria between DNA-Stabilized Silver Nanoclusters and Silver-Carrying DNA Strands DNA-stabilized silver nanoclusters (DNA-AgNCs) are versatile emitters whose photophysical properties are defined by the DNA template. In this study, we explore the unusual temperature- and concentration-dependent behavior of two NIR-emissive DNA-AgNCs: one stabilized by two 16-base DNA oligomers (16mer), and another embedded within a 3-base shortened version of these strands (13mer). Using a combination of optical spectroscopy and mass spectrometry, we show that Ag<sup>+</sup>-carrying DNA strands can reversibly attach to DNA-AgNCs and fine-tune their photophysical properties. For 13mer-AgNC, we demonstrate the presence of three different species, (13mer)<sub>2</sub>-[Ag<sub>20</sub>]<sup>10+</sup>, (13mer)<sub>3</sub>-[Ag<sub>27</sub>]<sup>17+</sup>, and (13mer)<sub>4</sub>-[Ag<sub>34</sub>]<sup>24+</sup>, depending on concentration and temperature. For the AgNC stabilized by two 16-base DNA strands, (16mer)<sub>2</sub>-[Ag<sub>20</sub>]<sup>10+</sup>, emission wavelength and intensity vary with temperature, although no significant concentration-dependent spectral shifts are observed. While mass-spectrometry revealed the existence of (16mer)<sub>3</sub>-[Ag<sub>27</sub>]<sup>17+</sup>, time-resolved anisotropy uncovered the formation of aggregates of (16mer)<sub>2</sub>-[Ag<sub>20</sub>]<sup>10+</sup>. These findings demonstrate the presence of dynamic equilibria between Ag<sup>+</sup>-carrying DNA strands and DNA-AgNCs. Nanoclusters ; DNA ; Spectroscopy ; Emission spectrum ; Wavelength ; Anisotropy Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques
Authors: ZİYA AYDIN | Bing Yan | Maolin Guo
Source: Sensors (article, 2025-12-24)
Field: Chemistry — Spectroscopy

A Heptamethine Cyanine-Based Near-Infrared Optical Sensor for Copper(II) Detection in Aqueous Solutions and Living Cells Copper ions are essential trace elements that play critical roles in redox reactions, signal transduction, energy metabolism, and regulation of the central nervous system. However, excess copper can induce cytotoxicity and contribute to various pathological conditions, highlighting the need for sensitive and selective detection methods. We report a novel near-infrared (NIR) optical sensor, IRPhen, based on a heptamethine cyanine scaffold conjugated with a 1,10-phenanthroline Cu<sup>2+</sup>-binding receptor. IRPhen exhibits strong NIR absorption and emission (E<sub>x</sub>: 750 nm, E<sub>m</sub>: 808 nm), high sensitivity, and good selectivity toward Cu<sup>2+</sup> over competing metal ions. Spectroscopic studies revealed a rapid, reversible 1:1 binding interaction with a binding constant of 1.3 × 10<sup>6</sup> M<sup>-1</sup> and a detection limit of 0.286 µM. The probe demonstrated excellent stability across physiological pH ranges and maintained its performance under competitive conditions. Importantly, IRPhen is cell-permeable and capable of detecting dynamic Cu<sup>2+</sup> changes in living fibroblast (WS1) cells using confocal microscopy. This sensor design offers a versatile platform for developing NIR optical sensors to study copper homeostasis, elucidating copper-related biological mechanisms, and potentially developing similar NIR probes for other biologically relevant metal ions. Cyanine ; Metal ions in aqueous solution ; Copper ; Detection limit ; Biosensor ; Cytotoxicity ; Selectivity ; Metal Molecular Sensors and Ion Detection ; Analytical Chemistry and Sensors ; Luminescence and Fluorescent Materials
Authors: Bowen Jiang | Heng Zhang | Rui Pan | Min Ji | Lin Zhu | Guoju Zhang | Jing Liu | Huihui Shi | Huang Huang | Shu Wan | Kuibo Yin | Litao Sun
Source: Angewandte Chemie (article, 2025-02-18)
Field: Chemistry — Electrochemistry

Three‐Electron Uric Acid Oxidation via Interdistance‐Dependent Switching Pathways in Correlated Single‐Atom Catalysts for Boosting Sensing Signals Abstract The overly simplistic geometric and electronic structures of single‐atom catalysts have become a significant bottleneck in the field of single‐atom sensing, impeding both the design of highly efficient electrochemical sensors and the establishment of structure–activity relationships. To address these challenges, we present a novel strategy to boost the sensing performance of single‐atom catalysts by precisely tuning the single‐atomic interdistance (SAD) in correlated single‐atom catalysts ( c ‐SACs). A series of Ru‐based c ‐SACs (Ru d =6.2 Å , Ru d =7.0 Å , and Ru d =9.3 Å ) are synthesized with predetermined SAD values, which are comprehensively characterized by various techniques. Electrochemical studies on uric acid (UA) oxidation reveal that Ru d =6.2 Å demonstrates an extraordinary sensitivity of 9.83 μA μM −1 cm −2 , which is superior to most of electrochemistry biosensors reported previously. Kinetic analysis and product examination unveil that the 6.2 Å Ru SAD instigates a distinctive three‐electron oxidation of UA, with an extra electron transfer compared to the conventional two‐electron pathway, which fundamentally enhances its sensitivity. Density functional theory calculations confirm the optimal SAD facilitates dual‐site UA adsorption and accelerated charge transfer dynamics. This investigation provides novel insights into the strategic engineering of high‐performance SAC‐based electrochemical sensors by precisely controlling the atomic‐scale structure of active sites. Catalysis ; Chemistry ; Boosting (machine learning) ; Uric acid ; Atom (system on chip) ; Electron ; Photochemistry ; Combinatorial chemistry ; Biochemistry ; Physics ; Computer science ; Machine learning Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Electrocatalysts for Energy Conversion
Authors: Dragana D. Cerović | Ivan Petronijević | Filip Marinković | Slavica B. Maletić | Dušan Popović
Source: Materials (article, 2025-04-04)
Field: Materials Science — Polymers and Plastics

Dielectric Properties of Isotactic Polypropylene with Lignocellulose-Based Biomass Filler The ecological aspect of substituting synthetic materials with natural materials is of great interest nowadays. This paper examines the percentage of lignocellulose-based fillers that can be added to a synthetic polymer matrix to ensure the resulting biocomposite maintains its dielectric properties. Biocomposites were made from isotactic polypropylene (iPP) and various proportions (20%, 30%, and 40%) of oats, rye, wheat, and barley bran and granules from corn cobs using a Brabender plastograph and a hydraulic hot press. From a morphological analysis, it was noted that the particles were well incorporated into the polymer matrix. The frequency-dependent behavior of the dielectric properties was analyzed across a frequency range from 30 Hz to 60 kHz at a room temperature of 23 °C and 35% relative humidity. The obtained results showed that the incorporation of biomasses into the iPP matrix increased the values of the dielectric properties across the entire measured frequency range. The samples with wheat showed the most stable values of the dielectric parameters with frequency changes, for all three concentrations. A linear regression analysis showed a very high coefficient of determination (R<sup>2</sup> = 0.997) between the effective dielectric permeability and filler concentration at 30 Hz for the samples with wheat. Furthermore, the biocomposite iPP/20% wheat showed a desirable balance of dielectric properties for electronic applications. The results showed that biocomposites obtained by adding cheap lignocellulose-based biomass, such as bran or granules from corn cobs, to a synthetic polymer matrix have a great potential for use as electrically insulating materials because their dielectric parameters are comparable to those of standard insulating materials. Materials science ; Dielectric ; Composite material ; Biocomposite ; Polypropylene ; Polymer ; Tacticity ; Relative humidity ; Composite number ; Polymerization Natural Fiber Reinforced Composites
Authors: Maria Filomeni Koutsougera | Spyridoula Adamopoulou | Denisa Druvari | Alexios Vlamis‐Gardikas | Zacharoula Iatridi | Georgios Bokias
Source: Polymers (article, 2025-07-09)
Field: Materials Science — Biomaterials

Multifunctional Amphiphilic Biocidal Copolymers Based on N-(3-(Dimethylamino)propyl)methacrylamide Exhibiting pH-, Thermo-, and CO2-Sensitivity Because of their potential "smart" applications, multifunctional stimuli-responsive polymers are gaining increasing scientific interest. The present work explores the possibility of developing such materials based on the hydrolytically stable N-3-dimethylamino propyl methacrylamide), DMAPMA. To this end, the properties in aqueous solution of the homopolymer PDMAPMA and copolymers P(DMAPMA-co-MMA<sub>x</sub>) of DMAPMA with the hydrophobic monomer methyl methacrylate, MMA, were explored. Two copolymers were prepared with a molar content x = 20% and 35%, as determined by Proton Nuclear Magnetic Resonance (<sup>1</sup>H NMR). Turbidimetry studies revealed that, in contrast to the homopolymer exhibiting a lower critical solution temperature (LCST) behavior only at pH 14 in the absence of salt, the LCST of the copolymers covers a wider pH range (pH > 8.5) and can be tuned within the whole temperature range studied (from room temperature up to ~70 °C) through the use of salt. The copolymers self-assemble in water above a critical aggregation Concentration (CAC), as determined by Nile Red probing, and form nanostructures with a size of ~15 nm (for P(DMAPMA-co-MMA<sub>35</sub>)), as revealed by transmission electron microscopy (TEM) and dynamic light scattering (DLS). The combination of turbidimetry with <sup>1</sup>H NMR and automatic total organic carbon/total nitrogen (TOC/TN) results revealed the potential of the copolymers as visual CO<sub>2</sub> sensors. Finally, the alkylation of the copolymers with dodecyl groups lead to cationic amphiphilic materials with an order of magnitude lower CAC (as compared to the unmodified precursor), effectively stabilized in water as larger aggregates (~200 nm) over a wide temperature range, due to their increased ζ potential (+15 mV). Such alkylated products show promising biocidal properties against microorganisms such as <i>Escherichia coli</i> and <i>Staphylococcus aureus</i>. Methacrylamide ; Amphiphile ; Copolymer ; Polymer chemistry ; Materials science ; Chemistry ; Organic chemistry ; Polymer ; Acrylamide biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization ; Antimicrobial agents and applications
Authors: Nilanjal Misra | Swarnima Rawat | Shubhangi A. Shelkar | Ayan Ghosh | Sanjay Kumar | Virendra Kumar
Source: Discover Nano (article, 2025-06-16)
Field: Chemistry — Inorganic Chemistry

Gamma radiolytically synthesized phosphate decorated gold nanoparticles for ultra-trace level detection of U(VI) in water We describe the <sup>60</sup>Co-Gamma radiolytic synthesis of stable poly(bis[2-(methacryloyloxy)ethyl] phosphate) (PB2MEP) -decorated gold nanoparticles (PB2MEP-Au) for spectrophotometric detection of uranium (U(VI)) in the ppb level. The developed technique is based on the Localize Surface Plasmon Resonance (LSPR) band intensity quenching, accompanied by a red shift in the wavelength range 523-545 nm at higher concentrations, due to interaction between U(VI) ion and phosphate group bearing PB2MEP-Au. The response was linear in the 5-80 ppb U(VI) concentration range, with LOD of 8.6 ppb. Samples were characterized by transmission electron microscopy, Particle Size Analysis and Zeta Potential measurements to determine morphological transitions upon analyte interaction. Density Functional Theory (DFT) calculations were invoked to study the Au nanoparticle stabilization mechanism, and revealed the interaction of U(VI) with PB2MEP-Au to be thermodynamically spontaneous for the formation of [UO<sub>2</sub>(B2MEP)<sub>2</sub>(H<sub>2</sub>O)]<sup>2+</sup> complex, the stability primarily driven by entropy. Interference by other coexisting metal ions was negligible up to interferent:target ratios of 10:1. The method was validated through quantification of U(VI) in water samples spiked with known U(VI) concentrations, the results being in corroboration with those reported using laser fluorimetric method. A T-test confirmed the results derived from the proposed method were not significantly different from those obtained using the standard estimation protocol at a 95% confidence level. Colloidal gold ; TRACE (psycholinguistics) ; Phosphate ; Radiochemistry ; Nanoparticle ; Materials science ; Nuclear chemistry ; Nanotechnology ; Chemistry ; Organic chemistry ; Philosophy Radioactive element chemistry and processing ; Nuclear Physics and Applications ; Radioactive contamination and transfer
Authors: Samuel David Tommy | Benjamin Otu Nnachi | Obinna N. Nwoke
Source: Journal of Engineering Research and Reports (article, 2025-07-31)
Field: Materials Science — Polymers and Plastics

Design and Micro Mechanical Modeling of Bio-fibre Reinforced Polymer Composites for Creep Resistant Piping Application This study focuses on the design, modeling and optimization of bio-fibre reinforced polymer composites (BFRPs) for application in creep-resistant piping systems. Plantain fibre was selected based on its mechanical properties. After fibre extraction, mercerization and acetylating processes were used in the surface modification of the fibre. High density polyethylene (HDPE) granules impregnated with the fibres were formed into standard sized creep test-pieces and experimental investigations conducted to establish the effect of percentage composition of fibre and strands modification processes on bulk properties. The replication of fibre mercerized and acetylated with 0.1M (0.4%) Sodium Hydroxide (NaOH) solution exhibited the most robust and elastic design model which suggests fibre suitability for applications requiring strength and flexibility. Empirical data obtained were analyzed and a comprehensive micro-mechanical model given by the equation: ε(t)=7.01 × 10-5 * t0.874 was developed. The fitted model shows good agreement with experimental data giving R² &gt; 0.99 which validates its predictive capability for short and mid-term creep. The long-term creep prediction aligns closely with the experimental trends, confirming the model’s robustness with strain behavior up to 1000 hours; suggesting that the composite remains dimensionally stable with less than 2% strain and may be suitable for continuous operation. At 30°C, the maximum creep strain after 240 hours was approximately 0.45% and the strain rose to 1.11% at 80°C; showing that thermal activation accelerates molecular mobility within the matrix, thereby reducing dimensional stability. The results obtained provide a framework for the engineering of durable, sustainable and eco-friendly piping systems with enhance serviceability. Piping ; Composite material ; Creep ; Materials science ; Mechanical engineering ; Engineering Natural Fiber Reinforced Composites ; Agricultural Engineering and Mechanization ; Wood Treatment and Properties
Authors: Kasper Moth‐Poulsen | Monika Shamsabadi | Joost Kimpel | Christian Müller
Source: Synlett (article, 2025-03-17)
Field: Chemistry — Organic Chemistry

A Practical Synthesis of Multi-Site Functionalized Norbornadiene for Molecular Solar Thermal Energy Storage Abstract Norbornadienes (NBDs) are promising candidates for molecular solar thermal energy storage (MOST) due to their reversible photoisomerization. A central aspect for future application is the scalable synthesis of NBD derivatives with high solubility. Herein, we report an efficient synthesis and purification of multi-substituted NBDs, achieving diverse substitution patterns and appreciable solubility. The streamlined process for synthesizing and purifying NBDs delivers high yields and purity, which addresses previously significant challenges in NBD-based energy systems. Our findings advance sustainable approaches for MOST through improved NBD stability and usability. Norbornadiene ; Chemistry ; Thermal energy storage ; Energy storage ; Thermal ; Combinatorial chemistry ; Organic chemistry ; Catalysis ; Meteorology ; Physics Organic Chemistry Cycloaddition Reactions ; Perovskite Materials and Applications ; Electrocatalysts for Energy Conversion
Authors: Linghe Yang | Guangtong Hai | Ying Liu | Fang Zheng | Fuxing Shen | Lihang Chen | Baojian Liu | Zhiguo Zhang | Qiwei Yang | Qilong Ren | Yong Luo | Zongbi Bao
Source: Angewandte Chemie (article, 2025-01-27)
Field: Chemistry — Inorganic Chemistry

Tailoring Molecular Diffusion in Core‐Shell Zeolite Imidazolate Framework Composites Realizes Efficient Kinetic Separation of Xylene Isomers Abstract The separation of xylene isomers is a critical and energy‐intensive process in the petrochemical industry, primarily due to their closely similar molecular structures and boiling points. In this work, we report the synthesis and application of a novel core–shell zeolitic imidazolate framework (ZIF) composite, ZIF‐65@ZIF‐67, designed to significantly enhance the kinetic separation of xylene isomers through a synergistic “shell‐gated diffusion and core‐facilitated transport” strategy. The external ZIF‐67 shell selectively restricts the diffusion of larger isomers (MX and OX), while the internal ZIF‐65 core accelerates the diffusion of PX, thereby amplifying the diffusion differences among the isomers. This architecture yields remarkable improvements in both selectivity and diffusion rates, as demonstrated by vapor‐phase adsorption studies and molecular dynamics simulations. The ZIF‐65@ZIF‐67 composite exhibits up to 12.5 times higher PX/OX selectivity in liquid‐phase adsorption and 3.4 times higher dynamic selectivity in fixed‐column breakthrough experiments compared to the individual ZIF components. Theoretical simulations further corroborate the heterogeneous diffusion control mechanism, revealing the time‐dependent diffusion regulation within the core–shell architecture. This work underscores the great potential of core–shell MOF composites in optimizing molecular sieving processes for industrially significant separations and highlights a new route for enhancing kinetic separation efficiency in complex multicomponent systems. Zeolite ; Zeolitic imidazolate framework ; Materials science ; Shell (structure) ; Diffusion ; Chemical engineering ; Imidazolate ; Core (optical fiber) ; Kinetic energy ; Composite material ; Catalysis ; Chemistry ; Metal-organic framework ; Physical chemistry ; Organic chemistry ; Adsorption ; Thermodynamics Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis
Authors: Germán Gómez | João H. C. Bocchi | Yosthyn M. Ariza Florez | Gustavo G. Dalkiranis | Bianca de Andrade Feitosa | Diego Pereira De Sousa | Sara Luiza Gusso | Marcos Luginieski | João Lima | Rafael Francisco Santiago de Souza | Gregório Couto Faria
Source: Materials Advances (article, 2025-01-01)
Field: Materials Science — Polymers and Plastics

Synthesis engineering and development of emergent conducting pi-conjugated materials: applications in energy harvesting and storage devices The engineered synthesis of PEDOT:PSS has transformed conducting π-conjugated materials, providing a robust and versatile platform for energy harvesting and storage applications. Conjugated system ; Nanotechnology ; Energy storage ; Materials science ; Engineering ; Engineering physics ; Physics ; Polymer ; Composite material Conducting polymers and applications ; Perovskite Materials and Applications ; Gas Sensing Nanomaterials and Sensors
Authors: Nassima Seghairi | Benkara Salima | Seddik Bouabida | Houda Ghamri | L. Özyüzer
Source: Research Square (preprint, 2025-08-12)
Field: Materials Science — Materials Chemistry

The Influence of Al Doping on the Raman Characteristics and some physical properties of ZnO thin films deposited by dip-coating process Raman spectroscopy ; Doping ; Materials science ; Scanning electron microscope ; Band gap ; Analytical Chemistry (journal) ; Crystallization ; Energy-dispersive X-ray spectroscopy ; Aluminium ; Spectroscopy ; Thin film ; Diffraction ; Chemical engineering ; Nanotechnology ; Optics ; Chemistry ; Metallurgy ; Composite material ; Optoelectronics ; Chromatography ZnO doping and properties ; Copper-based nanomaterials and applications ; Ga2O3 and related materials