jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jianjian Zhao | Wei‐Tao Dou | Wanding Cui | Xueliang Shi | Xiaodong Li | Junfeng Fang | Xuhong Qian | Hai‐Bo Yang | Lin Xu
Source: Angewandte Chemie International Edition (article, 2025-04-29)
Field: Materials Science — Biomaterials

Chiroptical Signal Inversion of Peptido‐Coassemblies in Confined Parallel‐Laminar Microfluidics Chirality plays a vital role in material properties, and precise control of chiral signals is key to designing functional materials. Supramolecular self-assembly offers an efficient means to integrate chiral building blocks with chromophores, yet controlling the assembly pathway remains challenging due to the complexity of non-covalent interactions. Here, we introduce a continuous parallel-laminar-assisted self-assembly strategy that exploits solvent ordering and solute diffusion in confined environments to regulate chiral signals in multi-component peptide co-assemblies. Notably, six nonpolar amino acids exhibit significantly enhanced chiroptical responses, as confirmed by circular dichroism (CD) and circularly polarized luminescence (CPL) spectroscopy. Intriguingly, Fmoc-Ala and 1-aminopyrene (AP) co-assemblies formed in a microfluidic chip show a reversed chiroptical signal compared to those from batch reactions. Molecular dynamics (MD) simulations and COMSOL modeling suggest that velocity gradients and shear forces in microfluidics induce ordered non-covalent interactions, altering excimer stacking and modulating chiroptical properties. This study presents an effective strategy for controlling chiral optical signals in confined environments, offering an interesting approach for supramolecular chiral transfer and regulation. Circular dichroism ; Supramolecular chirality ; Supramolecular chemistry ; Chromophore ; Microfluidics ; Stacking ; Laminar flow ; Chirality (physics) ; Materials science ; Nanotechnology ; Chemical physics ; Covalent bond ; Chemistry ; Molecule ; Crystallography ; Organic chemistry ; Physics Supramolecular Self-Assembly in Materials ; DNA and Nucleic Acid Chemistry ; Photoreceptor and optogenetics research
Authors: Karen Acosta-Quiroga | Esteban Rocha-Valderrama | Matías Zúñiga-Bustos | Raúl Mera‐Adasme | Gustavo Cabrera‐Barjas | Claudio Olea‐Azar | Mauricio Moncada‐Basualto
Source: Antioxidants (article, 2025-04-16)
Field: Chemistry — Organic Chemistry

Gross Antioxidant Capacity and Anti-Inflammatory Potential of Flavonol Oxidation Products: A Combined Experimental and Theoretical Study This study evaluated the antioxidant capacity of the oxidation products of three flavonols using oxygen radical absorbance capacity-fluorescein assay (ORAC-FL), oxygen radical absorbance capacity-pyrogallol red assay (ORAC-PGR), and the cellular antioxidant activity (CAA) assay in human dermal fibroblast (HFF) cells, with 2,2'-azobis(2-amidinopropane) dihydrochloride (AAPH) as a free radical generator under controlled pH and solvent conditions. At pH 2 in a polar aprotic solvent, BZF-OH (benzofuranone-OH) compounds were formed, while methoxylated analogs were obtained at pH 7 in a polar protic solvent. The products generated at pH 2 exhibited significantly higher antioxidant capacities, demonstrating the influence of the reaction environment on modulating antioxidant properties. The antioxidant activity was observed to reflect the combined action of the flavonol precursor and its oxidation products. This led to the proposal of the Gross Antioxidant Capacity (GAC) concept to integrate the contribution of all generated species. Since chemical assays such as ORAC do not fully capture the complexity of biological systems, they should be complemented with cellular approaches for a more accurate evaluation. Additionally, BZF-OH compounds were analyzed as potential cyclooxygenase-2 (COX-2) inhibitors through docking and molecular dynamics simulations, where BZF-Quer-OH showed binding affinities comparable to celecoxib, a selective COX-2 inhibitor. These findings were complemented by an analysis of COX-2 expression in RAW 264.7 cells treated with lipopolysaccharide (LPS), where treatment with the antioxidants significantly inhibited COX-2 expression. In the case of the oxidation products, only the oxidation product of rhamnetin showed a reduction in COX-2 expression compared to the LPS-treated control. Together, these results highlight that flavonol-derived oxidation products not only retain significant antioxidant capacity but may also possess anti-inflammatory properties, opening new perspectives for the development of innovative therapies targeting oxidative stress and chronic inflammation. Oxygen radical absorbance capacity ; Chemistry ; Antioxidant ; Pro-oxidant ; Solvent ; Reactive oxygen species ; Hydroxyl radical ; Biochemistry ; Organic chemistry ; Antioxidant capacity Free Radicals and Antioxidants ; Phytochemicals and Antioxidant Activities ; Antioxidant Activity and Oxidative Stress
Authors: Vijay Arjun Bagul | Sushama Raju Ambadekar | Abhinav Tiwari
Source: Discover Chemistry. (article, 2025-07-05)
Field: Chemistry — Analytical Chemistry

A comprehensive stability indicating method for clonidine hydrochloride impurities profiling and degradation analysis in tablet formulations: green metric study This study focuses on the development of a stability-indicating RP-HPLC method for the identification and quantification of impurities associated with Clonidine HCl. The chromatographic separation was achieved using isocratic elution on a Kromasil C8 column (250 × 4.6 mm, 5 µm), with a mobile phase comprising phosphate buffer (pH 6.9) and acetonitrile in a 50:50 (v/v) ratio. The flow rate was maintained at 0.8 mL/min, and a 50µL sample was injected. Detection was performed at 210 nm, with the column temperature set at 30 °C. The method was validated as per ICH Q2 (R2) guidelines and demonstrated specificity, precision, robustness, and linearity over a concentration range from the LOQ to 150% of the specification level. The correlation coefficient (r) was ≥ 0.99, and recovery results across the accuracy range met the established acceptance criteria. To evaluate environmental sustainability, the method was assessed using established green chemistry tools: the Analytical GREEnness (AGREE) metric and the Multi-Objective Green Analytical Procedure Index (MoGAPI). Both assessments confirmed the method’s eco-friendly profile. Forced degradation studies were conducted under acidic, basic, oxidative, photolytic, and thermal conditions. Notable degradation was observed under basic and oxidative stress, confirming the method’s capability to distinguish degradation products. In conclusion, the developed method is robust, accurate, environmentally sustainable, and well-suited for routine impurity profiling of Clonidine HCl in pharmaceutical formulations, thereby ensuring quality assurance and patient safety. Chromatography ; Impurity ; Metric (unit) ; Materials science ; Chemistry ; Organic chemistry ; Engineering Analytical Methods in Pharmaceuticals ; Chemistry and Chemical Engineering ; Analytical Chemistry and Chromatography
Authors: Xilai Li | Xiaofeng Wu | N. R. Dilley | Habib Gholipour‐Ranjbar | Sungsik Lee | Dmitry Zemlyanov | Hong Fang | Puru Jena | Julia Laskin
Source: Small (article, 2025-04-03)
Field: Materials Science — Materials Chemistry

Discovery of a Ferromagnetic Nickel Chalcogenide Nanocluster Ni<sub>3</sub>S<sub>3</sub>H(PEt<sub>3</sub>)<sub>5</sub> Atomically precise ligated nanoclusters (NC) are promising cluster-based materials with novel molecular architectures and tunable magnetic properties. Herein, the synthesis and characterization of a nickel sulfide NC Ni<sub>3</sub>S<sub>3</sub>H(PEt<sub>3</sub>)<sub>5</sub> (PEt<sub>3</sub> = triethylphosphine) with distinct magnetic properties are reported. Magnetization measurements reveal its magnetic moment of 1.5 µ<sub>B</sub> in the solid phase, consistent with the existence of one unpaired electron predicted by density functional theory (DFT) calculations. Additionally, experimental measurements indicate the presence of ferromagnetic ordering within each Ni<sub>3</sub>S<sub>3</sub>H(PEt<sub>3</sub>)<sub>5</sub> NC and strong coercivity at temperatures below 20 K. Ion mobility-mass spectrometry is employed in conjunction with DFT calculations and collision cross-section simulations to investigate the structure of the isolated Ni<sub>3</sub>S<sub>3</sub>H(PEt<sub>3</sub>)<sub>5</sub>. Theoretical studies show that [Ni<sub>3</sub>S<sub>3</sub>H(PEt<sub>3</sub>)<sub>5</sub>]<sup>+</sup> has a planar Ni<sub>3</sub>S<sub>3</sub> core where three Ni atoms are arranged in a triangle with three bridging S atoms residing in the same plane. This structure is preserved in both solution and solid phases, which is confirmed by spectroscopic studies of Ni<sub>3</sub>S<sub>3</sub>H(PEt<sub>3</sub>)<sub>5</sub>. Additionally, DFT calculations indicate that all spins at the Ni sites are aligned parallel, confirming the presence of ferromagnetic coupling. Overall, this study provides key insights into the structure and magnetic properties of Ni<sub>3</sub>S<sub>3</sub>H(PEt<sub>3</sub>)<sub>5</sub>, which will facilitate the design of new NC-based magnetic materials. Ferromagnetism ; Materials science ; Nanoclusters ; Density functional theory ; Magnetic moment ; Nickel ; Unpaired electron ; Coercivity ; Chalcogenide ; Crystallography ; Magnetization ; Zintl phase ; Chemical physics ; Condensed matter physics ; Crystal structure ; Computational chemistry ; Molecule ; Nanotechnology ; Chemistry ; Magnetic field ; Physics Nanocluster Synthesis and Applications ; Inorganic Chemistry and Materials ; Iron-based superconductors research
Authors: Michela Marcon | Christoph Haag | Burkhard Koenig
Source: Beilstein Journal of Organic Chemistry (review, 2025-09-08)
Field: Materials Science — Materials Chemistry

Photoswitches beyond azobenzene: a beginner’s guide Approaching the vast, colourful world of photoswitches from a different field of study or as an undergraduate student may be overwhelming: azobenzene is undoubtedly the most famous due to its easy synthesis and the extensively studied properties. However, there are several photoswitch classes beyond azobenzene with interesting properties that can be tailored to meet one's needs. In this tutorial review, we aim to explain the important terminology and discuss the synthesis, switching mechanisms, and properties of seven interesting photoswitch classes, namely azoheteroarenes, diazocines, indigoid photoswitches, arylhydrazones, diarylethenes, fulgides, and spiropyrans. Photoswitch ; Azobenzene ; Terminology ; Field (mathematics) ; Molecular switch Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Supramolecular Self-Assembly in Materials
Authors: James S. Felton | Jordan Harknett | John Page | Zhuo Yang | Nada Alghofaili | James N. O’Shea | L. Eaves | Yoshimitsu Kohama | M. T. Greenaway | A. Patanè
Source: Nature Communications (article, 2025-01-22)
Field: Materials Science — Materials Chemistry

Probing and manipulating the Mexican hat-shaped valence band of In2Se3 Ferroelectrics based on van der Waals semiconductors represent an emergent class of materials for disruptive technologies ranging from neuromorphic computing to low-power electronics. However, many theoretical predictions of their electronic properties have yet to be confirmed experimentally and exploited. Here, we use nanoscale angle-resolved photoemission electron spectroscopy and optical transmission in high magnetic fields to reveal the electronic band structure of the van der Waals ferroelectric indium selenide (α-In<sub>2</sub>Se<sub>3</sub>). This indirect bandgap semiconductor features a weakly dispersed valence band, which is shaped like an inverted Mexican hat. Its form changes following an irreversible structural phase transition of α-In<sub>2</sub>Se<sub>3</sub> into β-In<sub>2</sub>Se<sub>3</sub> via a thermal annealing in ultra-high vacuum. Density functional theory supports the experiments and reveals the critical contribution of spin orbit coupling to the form of the valence band. The measured band structure and its in situ manipulation offer opportunities for precise engineering of ferroelectrics and their functional properties beyond traditional semiconducting systems. Semiconductor ; van der Waals force ; Condensed matter physics ; Materials science ; Band gap ; Selenide ; Direct and indirect band gaps ; Electronic structure ; Density functional theory ; Photoemission spectroscopy ; Chemical physics ; Optoelectronics ; Nanotechnology ; X-ray photoelectron spectroscopy ; Physics ; Chemistry ; Nuclear magnetic resonance ; Computational chemistry 2D Materials and Applications ; Perovskite Materials and Applications ; MXene and MAX Phase Materials
Authors: Lewis Ruks | K. E. Ballantine | Janne Ruostekoski
Source: Nature Communications (article, 2025-02-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Negative refraction of light in an atomic medium The quest to manipulate light propagation in ways not possible with natural media has driven the development of artificially structured metamaterials. One of the most striking effects is negative refraction, where the light beam deflects away from the boundary normal. However, due to material characteristics, the applications of this phenomenon, such as lensing that surpasses the diffraction limit, have been constrained. Here, we demonstrate negative refraction of light in an atomic medium without the use of artificial metamaterials, employing essentially exact simulations of light propagation. High transmission negative refraction is achieved in atomic arrays for different level structures and lattice constants, within the scope of currently realised experimental systems. We introduce an intuitive description of negative refraction based on collective excitation bands, whose transverse group velocities are antiparallel to the excitation quasi-momenta. We also illustrate how this phenomenon is robust to lattice imperfections and can be significantly enhanced through subradiance. Negative refraction ; Metamaterial ; Physics ; Refraction ; Diffraction ; Optics ; Excitation ; Lattice (music) ; Transverse plane ; Light beam ; Computational physics ; Quantum mechanics Metamaterials and Metasurfaces Applications ; Orbital Angular Momentum in Optics ; Quantum optics and atomic interactions
Authors: Yuanpeng Yao | Yiming Song | Bozhao Wu | Sebastian Scherb | Shuyu Huang | Antoine Hinaut | Thilo Glatzel | Ernst Meyer | Ze Liu | Wengen Ouyang
Source: Advanced Science (article, 2025-04-04)
Field: Materials Science — Materials Chemistry

Unraveling the Interfacial Properties of Twisted Single‐Crystal Au(111)/MoS<sub>2</sub> Heterostructures: A Pathway to Robust Superlubricity A comprehensive study of monolayer MoS<sub>2</sub> on a single-crystal Au(111) surface is reported, combining ultra-high vacuum scanning probe microscopy with advanced computational methods. Kelvin probe force microscopy precisely quantified the work function of the heterointerface, while topographic analysis by contact and non-contact atomic force microscopy revealed a moiré superlattice with an interfacial twist angle of 0.45° between MoS<sub>2</sub> and Au(111). To accurately model and predict the twist angle and out-of-plane corrugation of these moiré superlattices, a semi-anisotropic interlayer force field based on density functional theory is developed. This avoids the limitations of conventional pairwise potentials, and our results show excellent agreement with experiments. Furthermore, friction simulations revealed a non-monotonic dependence on the interfacial twist angle, with small angles exhibiting unexpectedly large shear stress, suggesting that MoS<sub>2</sub> could serve as an effective superlubric coating for gold. This work establishes a robust framework for the investigation of van der Waals heterostructures, bridging nanoscale experimental observations with first-principles calculations, and providing insights for the design of novel nanoscale devices with tailored electronic, mechanical, and tribological properties. Materials science ; van der Waals force ; Kelvin probe force microscope ; Anisotropy ; Heterojunction ; Nanoscopic scale ; Work function ; Monolayer ; Superlattice ; Density functional theory ; Condensed matter physics ; Nanotechnology ; Nanoindentation ; Piezoresponse force microscopy ; Atomic force microscopy ; Composite material ; Optics ; Optoelectronics ; Chemistry ; Computational chemistry ; Physics 2D Materials and Applications ; Graphene research and applications ; MXene and MAX Phase Materials
Authors: Yigong Luan | Attilio Zilli | Agostino Di Francescantonio | Vincent Vinel | Paolo Biagioni | Lamberto Duò | A. Lemaı̂tre | Giuseppe Leo | Michele Celebrano | Marco Finazzi
Source: Light Science & Applications (article, 2025-09-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

All-optical polarization encoding and modulation by nonlinear interferometry at the nanoscale Optical metasurfaces allow complex light manipulation within subwavelength thicknesses and are thus rapidly emerging as a key enabling technology for nanophotonics applications. The control over light polarization already provided a route towards ultracompact metasurface-based polarimetry devices. If translated to the nonlinear optical regime it may become a transformative tool for nonlinear imaging, optical holography, and sensing. Here, we report ultrafast all-optical polarization modulation of upconverted light by all-dielectric metasurfaces via nonlinear interferometry. By controlling the relative phase between a pump beam at ω and its frequency-doubled replica at 2ω, we can set the phase relation between two frequency-degenerate upconversion processes at 3ω - sum-frequency generation and third-harmonic generation - stemming from an AlGaAs metasurface. By leveraging the opposite parity of the two nonlinear processes and adjusting their relative intensities, we achieve a modulation of the polarization state of the upconverted light between linear and circular states with a circular polarization degree of up to 83%. Remarkably, circularly polarized light of opposite handedness is symmetrically mapped in the Fourier space, at coincidence with the first diffraction orders of the metasurface. Furthermore, the handedness can be completely reversed within the same diffraction order by applying a phase delay of π. Our work adds an additional modulation layer beyond intensity to all-optical routing with precise phase control: polarization. The capability to encode and modulate simultaneously different polarization states in the k-space holds potential for chiral sensing and advanced imaging techniques. Polarization (electrochemistry) ; Ultrashort pulse ; Phase modulation ; Nanophotonics ; Diffraction ; Circular polarization ; Interferometry ; Nonlinear optics ; Photon upconversion Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Orbital Angular Momentum in Optics
Authors: Subhajit Pal | L.‐S. Hsu | Haoying Sun | Sheng-Han Teng | Vivek Dwij | Emanuele Palladino | Yuefeng Nie | Samuel John | S. S. Prabhu | Anna Grünebohm | Joe Briscoe
Source: Nature Communications (article, 2025-08-26)
Field: Materials Science — Materials Chemistry

Subsecond optically controlled domain switching in freestanding ferroelectric BaTiO3 membrane The quest to develop energy-efficient and fast optoelectronic control of memory devices is essential. In this respect, ferroelectric materials are gaining tremendous importance in information and communication technology. Here, we demonstrate light-controlled polarisation switching on a subsecond timescale ( <500 ms) in a freestanding BaTiO<sub>3</sub> membrane, which is nearly 1200 times faster than the previously reported response using a BaTiO<sub>3</sub> thin film. We reveal the potential of optically controlled computing by demonstrating the associated resistance change in the membrane as a result of the polarisation reversal induced by illumination. By combining theoretical and experimental studies, we demonstrate that the imprint effect coupled with the reduced energy barrier of domain wall motion influences the optically controlled domain switching response in the membrane. It is established that the fast domain switching response in the freestanding film compared to the clamped film is attributed to the removal of substrate-induced strain and the subsequent increase in domain wall velocity. Additionally, ferroelectric fatigue behaviour is not observed in our system even after 75 electrical and optical cycles, demonstrating the robustness of the observed phenomenon. Our work provides a step forward towards wireless sensing and dual optical and electronic control for computing. Ferroelectricity ; Materials science ; Optoelectronics ; Membrane ; Excitation ; Robustness (evolution) ; Domain wall (magnetism) ; Nanotechnology ; Dielectric ; Chemistry ; Physics Ferroelectric and Piezoelectric Materials ; Acoustic Wave Resonator Technologies ; Multiferroics and related materials
Authors: Kleopatra Grammatiki | N. De Jonge | Jeppe Lund Nielsen | Bettina Scholz | Eleni Avramidi | Myrsini M. Lymperaki | Martin Hesselsøe | Dimitrios Xevgenos | Frithjof C. Küpper
Source: Marine Environmental Research (article, 2025-05-06)
Field: Materials Science — Biomaterials

Environmental impact of brine from desalination plants on marine benthic diatom diversity Benthic diatoms are sensitive indicators of environmental conditions at the seabed. In this study, benthic diatom communities at two brine outfall sites of reverse osmosis (RO) seawater desalination plants in Larnaca and Dhekelia, Cyprus, were investigated using a classical, microscopy-based approach and environmental DNA metabarcoding. In general, the diversity of diatoms measured by both methods (microscopy and eDNA metabarcoding), increased by distance from the brine discharge. Increased TOC and nutrient enrichment at brine outfalls contributed to decreased diatom diversity at the Larnaca outfalls, but the diatom diversity at Dhekelia was not driven by abiotic factors. The diatom communities at the outfalls were shown to be distinct and showed temporal variation across the sampling seasons with eDNA metabarcoding, but this was the case only for Dhekelia with microscopy. The results highlight the effect of local biogeography and different brine mixing methods on diatom diversity. The results revealed that conventional morphological methods and eDNA metabarcoding rarely leads to similar conclusions. However, the complementary results emphasise that more information can be derived when combining the methods for biodiversity impact assessments. Benthic zone ; Environmental science ; Brine ; Diatom ; Oceanography ; Desalination ; Ecology ; Fishery ; Biology ; Geology ; Chemistry Diatoms and Algae Research ; Aquatic Ecosystems and Phytoplankton Dynamics ; Microbial Community Ecology and Physiology