jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hakam Agha | Yan‐Song Zhang | Yong Geng | Jan P. F. Lagerwall
Source: Advanced Photonics Research (article, 2023-03-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Pixelating Structural Color with Cholesteric Spherical Reflectors While structural color is a powerful means of obtaining saturated and durable pigments that minimize absorption, scattering, and negative environmental impact, appearing naturally in animals and plants as well as in carefully designed artificial composites, it is fundamentally limited to spectral colors, leaving white and other mixed colors elusive. It also normally suffers from a strong viewing angle dependence, making color definition difficult. Herein, it is demonstrated that these challenges can be overcome by using cholesteric spherical reflectors (CSRs), spheres of polymerized cholesteric liquid crystal with radial alignment of the self‐assembled helical structure. Exhibiting omnidirectional selective retroreflectivity of well‐defined color, CSRs are discrete “packages” of structural color. This allows them to be used as pixels for generating nonspectral colors, following the principle of digital displays. A method of creating densely packed monolayers of CSRs with red (R), green (G), and blue (B) retroreflection is developed. Mixing them in equal proportions gives a white surface. By embedding the CSRs in an index matching transparent medium, nonselective specular reflections and scattering are avoided. The approach can be used to create arbitrary colors, including nonspectral ones, without any absorption or nonselective scattering, opening doors to decorating surfaces as desired while minimizing light loss. Structural coloration ; Cholesteric liquid crystal ; Scattering ; Materials science ; Optics ; Absorption (acoustics) ; Light scattering ; Retroreflector ; Color gel ; Embedding ; Optoelectronics ; Computer science ; Physics ; Laser ; Artificial intelligence ; Photonic crystal ; Liquid crystal ; Nanotechnology ; Layer (electronics) Liquid Crystal Research Advancements ; Photonic Crystals and Applications ; Advanced Materials and Mechanics
Authors: Matic Proj | Nika Strašek | Stane Pajk | Damijan Knez | Izidor Sosič
Source: Bioconjugate Chemistry (article, 2023-06-24)
Field: Chemistry — Organic Chemistry

Tunable Heteroaromatic Nitriles for Selective Bioorthogonal Click Reaction with Cysteine The binucleophilic properties of 1,2-aminothiol and its rare occurrence in nature make it a useful reporter for tracking molecules in living systems. The 1,2-aminothiol moiety is present in cysteine, which is a substrate for a biocompatible click reaction with heteroaromatic nitriles. Despite the wide range of applications for this reaction, the scope of nitrile substrates has been explored only to a limited extent. In this study, we expand the chemical space of heteroaromatic nitriles for bioconjugation under physiologically relevant conditions. We systematically assembled a library of 116 2-cyanobenzimidazoles, 1-methyl-2-cyanobenzimidazoles, 2-cyanobenzothiazoles, and 2-cyanobenzoxazoles containing electron-donating and electron-withdrawing substituents at all positions of the benzene ring. The compounds were evaluated for their stability, reactivity, and selectivity toward the N-terminal cysteine of model oligopeptides. In comparison to the benchmark 6-hydroxy-2-cyanobenzothiazole or 6-amino-2-cyanobenzothiazole, we provide highly selective and moderately reactive nitriles as well as highly reactive yet less selective analogs with a variety of enabling attachment chemistries to aid future applications in bioconjugation, chemical biology, and nanomaterial science. Bioconjugation ; Chemistry ; Bioorthogonal chemistry ; Nitrile ; Combinatorial chemistry ; Click chemistry ; Moiety ; Chemical space ; Chemical biology ; Reactivity (psychology) ; Cysteine ; Organic chemistry ; Drug discovery ; Biochemistry Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Monoclonal and Polyclonal Antibodies Research
Authors: Sara La Manna | Valentina Roviello | Fabiana Napolitano | Anna Maria Malfitano | Vittoria Monaco | Antonello Merlino | Maria Monti | Konrad Kowalski | Łukasz Szczupak | Daniela Marasco
Source: Inorganic Chemistry (article, 2023-06-20)
Field: Chemistry — Organic Chemistry

Metal-Complexes Bearing Releasable CO Differently Modulate Amyloid Aggregation Neurodegenerative diseases are often associated with an uncontrolled amyloid aggregation. Hence, many studies are oriented to discover new compounds that are able to modulate self-recognition mechanisms of proteins involved in the development of these pathologies. Herein, three metal-complexes able to release carbon monoxide (CORMs) were analyzed for their ability to affect the self-aggregation of the amyloidogenic fragment of nucleophosmin 1, corresponding to the second helix of the three-helix bundle located in the C-terminal domain of the protein, i.e., NPM1<sub>264-277</sub>, peptide. These complexes were two cymantrenes coordinated to the nucleobase adenine (<b>Cym-Ade</b>) and to the antibiotic ciprofloxacin (<b>Cym-Cipro</b>) and a Re(I)-compound containing 1,10-phenanthroline and 3-CCCH<sub>2</sub>NHCOCH<sub>2</sub>CH<sub>2</sub>-6-bromo-chromone as ligands (<b>Re-Flavo</b>). Thioflavin T (ThT) assay, UV-vis absorption and fluorescence spectroscopies, scanning electron microscopy (SEM), and electrospray ionization mass spectrometry (ESI-MS) indicated that the three compounds have different effects on the peptide aggregation. <b>Cym-Ade</b> and <b>Cym-Cipro</b> act as aggregating agents. <b>Cym-Ade</b> induces the formation of NPM1<sub>264-277</sub> fibers longer and stiffer than that formed by NPM1<sub>264-277</sub> alone; irradiation of complexes speeds the formation of fibers that are more flexible and thicker than those found without irradiation. <b>Cym-Cipro</b> induces the formation of longer fibers, although slightly thinner in diameter. Conversely, <b>Re-Flavo</b> acts as an antiaggregating agent. Overall, these results indicate that metal-based CORMs with diverse structural features can have a different effect on the formation of amyloid fibers. A proper choice of ligands attached to metal can allow the development of metal-based drugs with potential application as antiamyloidogenic agents. Chemistry ; Bearing (navigation) ; Metal ; Amyloid (mycology) ; Biophysics ; Organic chemistry ; Inorganic chemistry Supramolecular Chemistry and Complexes ; Heme Oxygenase-1 and Carbon Monoxide ; Molecular Sensors and Ion Detection
Authors: Anwesha Chakraborty | Pradipta Das | Biman Jana | Suhrit Ghosh
Source: Chemical Science (article, 2023-01-01)
Field: Materials Science — Biomaterials

Supramolecular alternating copolymers with highly efficient fluorescence resonance energy transfer This article reports alternating supramolecular copolymerization of two naphthalene-diimide (NDI)-derived building blocks (NDI-1 and NDI-2) under thermodynamic control. Both monomers contain a central NDI chromophore, attached to a hydrocarbon-chain and a carboxylic-acid group. The NDI core in NDI-2 is symmetrically substituted with two butane-thiol groups, which makes it distinct from NDI-1. In decane, a 1 : 1 mixture of NDI-1 and NDI-2 shows spontaneous gelation and a typical fibrillar network, unlike the behavior of either of the components individually. The solvent-dependent UV/vis spectrum of the mixed sample in decane shows bathochromically shifted sharp absorption bands and a sharp emission band (holds a mirror-image relationship) with a significantly small Stokes shift compared to those in CHCl<sub>3</sub>, indicating J-aggregation. In contrast, the aggregated spectra of the individual monomers show broad structureless features, suggesting ill-defined aggregates. Cooling curves derived from the temperature-dependent UV/vis spectroscopy studies revealed early nucleation and a signature of well-defined cooperative polymerization for the mixed sample, unlike either of the individual components. Molecular dynamics simulations predicted the greatest dimer formation tendency for the NDI-1 + NDI-2 (1 : 1), followed by pure NDI-1 and NDI-2. Theoretical studies further revealed a partial positive charge in the NDI ring of NDI-1 when compared to NDI-2, promoting the alternating stacking propensity, which is also favored by the steric factor as NDI-2 is core-substituted with alkyl thiols. Such theoretical predictions fully corroborate with the experimental results showing 1 : 1 stoichiometry (from Job's plot) of the two monomers, indicating alternate stacking sequences in the H-bonded (syn-syn catemer type) supramolecular copolymer. Such alternating supramolecular copolymers showed highly efficient (>93%) fluorescence resonance energy transfer (FRET). Förster resonance energy transfer ; Supramolecular chemistry ; Copolymer ; Energy transfer ; Fluorescence ; Resonance (particle physics) ; Materials science ; Chemistry ; Chemical physics ; Molecule ; Polymer ; Physics ; Organic chemistry ; Atomic physics ; Optics Supramolecular Self-Assembly in Materials ; Luminescence and Fluorescent Materials ; Polydiacetylene-based materials and applications
Authors: Claire Villette | Loïc Maurer | Julie Zumsteg | Jérôme Mutterer | Adrien Wanko | Dimitri Heintz
Source: Nature Communications (article, 2023-07-15)
Field: Chemistry — Analytical Chemistry

Mass spectrometry imaging for biosolids characterization to assess ecological or health risks before reuse Biosolids are byproducts of wastewater treatment. With the increasing global population, the amounts of wastewater to be treated are expanding, along with the amounts of biosolids generated. The reuse of biosolids is now accepted for diversified applications in fields such as agriculture, engineering, agro-forestry. However, biosolids are known to be potential carriers of compounds that can be toxic to living beings or alter the environment. Therefore, biosolid reuse is subject to regulations, mandatory analyses are performed on heavy metals, persistent organic pollutants or pathogens. Conventional methods for the analysis of heavy metals and persistent organic pollutants are demanding, lengthy, and sometimes unsafe. Here, we propose mass spectrometry imaging as a faster and safer method using small amounts of material to monitor heavy metals and persistent organic pollutants in different types of biosolids, allowing for ecological and health risk assessment before reuse. Our methodology can be extended to other soil-like matrices. Biosolids ; Reuse ; Pollutant ; Environmental science ; Sewage treatment ; Wastewater ; Heavy metals ; Population ; Environmental chemistry ; Agriculture ; Waste management ; Environmental engineering ; Environmental health ; Ecology ; Chemistry ; Biology ; Engineering ; Medicine Analytical chemistry methods development ; Toxic Organic Pollutants Impact ; Pharmaceutical and Antibiotic Environmental Impacts
Authors: Mansour K. Gatasheh | Mohamed Saad Daoud | Hamoud Kassim
Source: Materials (article, 2023-12-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Bandgap Narrowing of BaTiO3-Based Ferroelectric Oxides through Cobalt Doping for Photovoltaic Applications Following the finding of power conversion efficiency above the Shockley-Queisser limit in BaTiO<sub>3</sub> (BTO) crystals, ferroelectric oxides have attracted scientific interest in ferroelectric photovoltaics (FPV). However, since ferroelectric oxides have a huge bandgap (>3 eV), progress in this sector is constrained. This paper proposes and demonstrates a new ferroelectric BaTi<sub>1-x</sub>Co<sub>x</sub>O<sub>3</sub> powder (0 ≤ x ≤ 0.08), abbreviated as BTCx, that exhibited a bandgap decrease with increased Co content. Notably, changing the composition from x = 0.0 to 0.08 caused the system to show a bandgap drop from 3.24 to 2.42 eV. The ideal design with x = 0.08 displayed an abnormal PV response. Raman spectroscopy measurements were used to investigate the cause of the bandgap decrease, and density functional theory was used to interpret the analyzed results. According to our findings, Co<sup>2+</sup> doping and oxygen octahedral distortions enhance bandgap reduction. This research sheds light on how bandgap tuning developed and laid the way for investigating novel low-bandgap ferroelectric materials for developing next-generation photovoltaic applications. Ferroelectricity ; Materials science ; Band gap ; Raman spectroscopy ; Doping ; Photovoltaics ; Optoelectronics ; Photovoltaic system ; Nanotechnology ; Optics ; Dielectric ; Electrical engineering Multiferroics and related materials ; Ferroelectric and Piezoelectric Materials ; Electronic and Structural Properties of Oxides
Authors: R. K. Azega | Mazharul Haque | Qi Li | Omid Hosseinaei | Hans Theliander | Peter Enoksson | Per Lundgren
Source: Journal of Electroanalytical Chemistry (article, 2023-08-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effect of plasma treatment on electrochemical performance of lignin-based carbon fibers The abundant and renewable nature of lignin obtained from wood renders it as a sustainable carbon resource for energy storage applications. However, their environmentally unfavorable processing conditions and limited energy storage performance prohibit the use of lignin-based carbon materials' use as supercapacitor electrodes. The material's properties require advancement to overcome the limitation of low specific capacitances. In this study, we report on the impact on the electrochemical performance of inherently hydrophobic lignin-based carbon fibers (LCF) by subjecting them to a mild plasma treatment. The electrode’s capacitance was thus increased by 20%, with better rate capability and energy-power performance (11 Wh/kg and 0.8 kW/kg) in the KOH electrolyte. The quantified improvements were attributed to the capacitive functional groups, and enhanced surface wettability, which increased ion accessibility to active surface area improving charge-transfer ability to the surface with more additional functional groups. Remarkably, the selected plasma conditions introduced mostly desirable functional groups that limited any parasitic faradaic reactions prone to affect the device's long-term cycling stability and self-discharge characteristics. Furthermore, the impact of different inherent and introduced oxygen surface functional groups, including COO-, C-OH, C-O, and C=O, on the capacitive performance of these fibers at different device conditions (such as cycling and electrochemical activation) was investigated in different aqueous electrolytes. To ensure environmental favorability, the electrospinning of lignin fibers was conducted using a high molecular fraction of lignin without the inclusion of any fossil-based co-spinning polymers. Chemistry ; Electrochemistry ; Lignin ; Supercapacitor ; Chemical engineering ; Electrolyte ; Carbon fibers ; Polyacrylonitrile ; Electrode ; Composite material ; Polymer ; Organic chemistry ; Materials science ; Composite number Supercapacitor Materials and Fabrication ; Electrospun Nanofibers in Biomedical Applications ; Lignin and Wood Chemistry
Authors: Himanshu Sharma | Ankita Ankita | Pooja Bhardwaj | Upendra Kumar Pandey | Soumyajit Das
Source: Organic Materials (article, 2023-01-27)
Field: Chemistry — Organic Chemistry

Exploring Indeno[2,1-c]fluorene Antiaromatics with Unsymmetrical Disubstitution and Balanced Ambipolar Charge-Transport Properties Unsymmetrically disubstituted antiaromatic indenofluorene (IF), in comparison to aromatic pentacene counterpart with unsymmetrical disubstitution, was rare in the literature until our recent report on indeno[1,2-b]fluorene and indeno[2,1-a]fluorene. Described herein is a straightforward access to unsymmetrically disubstituted indeno[2,1-c]fluorenes bearing mesityl at one apical carbon and C6F5, 3,5-(CF3)2C6H3, and CCSii-Pr3 at the other apical carbon, including 4-methoxyphenyl/3,5-(CF3)2C6H3 push/pull substitution at the apical carbons with appreciable orbital density, and a previously unknown symmetrically C6F5-disubstituted [2,1-c]IF. The electronic properties of the unsymmetrical derivatives lie halfway in between the two symmetrical counterparts, while the 4-methoxyphenyl derivative showed the smallest HOMO–LUMO energy gap and near-infrared absorption with intramolecular charge transfer character. Single-crystal analyses showed 1D-columnar stacks for the unsymmetrical motif with the C6F5 units co-facially π-stacked with the IF core, whereas symmetrically C6F5-disubstituted [2,1-c]IF, with a low-lying LUMO, showed intermolecular π–π stacks between the IFs that resulted in good electron mobility (µ e = 8.66 × 10−3 cm2 · V−1 · s−1) under space charge limited current measurements. Importantly, balanced ambipolar charge-transport behaviour could be extracted for an IF series with symmetrical/unsymmetrical substitutions, in comparison to its π-contracted pentalene congener. Ambipolar diffusion ; HOMO/LUMO ; Intramolecular force ; Fluorene ; Antiaromaticity ; Chemistry ; Pentalene ; Crystallography ; Helicene ; Stereochemistry ; Computational chemistry ; Aromaticity ; Electron ; Molecule ; Organic chemistry ; Physics Synthesis and Properties of Aromatic Compounds ; Organic Electronics and Photovoltaics ; Fullerene Chemistry and Applications
Authors: Belinda E. Hetzler | Prashant Donthamsetti | Zisis Peitsinis | Cherise Stanley | Dirk Trauner | Ehud Y. Isacoff
Source: Journal of the American Chemical Society (article, 2023-08-16)
Field: Materials Science — Materials Chemistry

Optical Control of Dopamine D2-like Receptors with Cell-Specific Fast-Relaxing Photoswitches Dopamine D2-like receptors (D2R, D3R, and D4R) control diverse physiological and behavioral functions and are important targets for the treatment of a variety of neuropsychiatric disorders. Their complex distribution and activation kinetics in the brain make it difficult to target specific receptor populations with sufficient precision. We describe a new toolkit of light-activatable, fast-relaxing, covalently taggable chemical photoswitches that fully activate, partially activate, or block D2-like receptors. This technology combines the spatiotemporal precision of a photoswitchable ligand (P) with cell type and spatial specificity of a genetically encoded membrane anchoring protein (M) to which the P tethers. These tools set the stage for targeting endogenous D2-like receptor signaling with molecular, cellular, and spatiotemporal precision using only one wavelength of light. Chemistry ; Receptor ; Neuroscience ; Biophysics ; Dopamine ; Dopamine receptor D2 ; Biochemistry ; Psychology ; Biology Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Receptor Mechanisms and Signaling
Authors: Xiaofei Xiao | Raymond Gillibert | Antonino Foti | Pierre‐Eugène Coulon | C. Ulysse | T. Levato | Stefan A. Maier | Vincenzo Giannini | P. G. Gucciardi | Giancarlo Rizza
Source: Nano Letters (article, 2023-04-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Plasmonic Polarization Rotation in SERS Spectroscopy Surface-enhanced Raman optical activity (SEROA) has been extensively investigated due to its ability to directly probe stereochemistry and molecular structure. However, most works have focused on the Raman optical activity (ROA) effect arising from the chirality of the molecules on isotropic surfaces. Here, we propose a strategy for achieving a similar effect: i.e., a surface-enhanced Raman polarization rotation effect arising from the coupling of optically inactive molecules with the chiral plasmonic response of metasurfaces. This effect is due to the optically active response of metallic nanostructures and their interaction with molecules, which could extend the ROA potential to inactive molecules and be used to enhance the sensibility performances of surface-enhanced Raman spectroscopy. More importantly, this technique does not suffer from the heating issue present in traditional plasmonic-enhanced ROA techniques, as it does not rely on the chirality of the molecules. Raman optical activity ; Raman spectroscopy ; Plasmon ; Optical rotation ; Molecule ; Chirality (physics) ; Materials science ; Polarization (electrochemistry) ; Surface-enhanced Raman spectroscopy ; Spectroscopy ; Raman scattering ; Chemical physics ; Nanotechnology ; Chemistry ; Optoelectronics ; Optics ; Physics ; Physical chemistry ; Chiral symmetry Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Osvaldo N. Oliveira | Leonardo Christino | Maria Cristina Ferreira de Oliveira | Fernando V. Paulovich
Source: Journal of Chemical Information and Modeling (article, 2023-12-12)
Field: Materials Science — Materials Chemistry

Artificial Intelligence Agents for Materials Sciences The artificial intelligence (AI) tools based on large-language models may serve as a demonstration that we are reaching a groundbreaking new paradigm in which machines themselves will generate knowledge autonomously. This statement is based on the assumption that the ability to master natural languages is the ultimate frontier for this new paradigm and perhaps an essential step to achieving the so-called general artificial intelligence. Autonomous knowledge generation implies that a machine will be able, for instance, to retrieve and understand the contents of the scientific literature and provide interpretations for existing data, allowing it to propose and address new scientific problems. While one may assume that the continued development of AI tools exploiting large-language models, with more data used for training, may lead these systems to learn autonomously, this learning can be accelerated by devising human-assisted strategies to deal with specific tasks. For example, strategies may be implemented for AI tools to emulate the analysis of multivariate data by human experts or in identifying and explaining patterns in temporal series. In addition to generic AI tools, such as Chat AIs, one may conceive personal AI agents, potentially working together, that are likely to serve end users in the near future. In this perspective paper, we discuss the development of this type of agent, focusing on its architecture and requirements. As a proof-of-concept, we exemplify how such an AI agent could work to assist researchers in materials sciences. Computer science ; Artificial intelligence ; Statement (logic) ; Data science ; Perspective (graphical) ; Applications of artificial intelligence ; Human–computer interaction Machine Learning in Materials Science ; Topic Modeling ; Scientific Computing and Data Management