jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Boitumelo J. Matsoso | K. Ranganathan | Daniel Wamwangi | Rudolph Erasmus | Neil J. Coville | T.E. Derry
Source: Nanoscale Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Modulating properties of solid carbon nanospheres <i>via</i> ion implantation with hetero-ions Solid carbon nanospheres of ∼200 nm diameter have been prepared and then doped by ion implantation, using a specialized end-station adapted for the uniform implantation of powders. Boron, nitrogen and neon ions were chosen, the latter for control purposes. Herein, the dependence of the physicochemical properties of solid carbon spheres on the fluence of the implanted ions was investigated by controlling the addition of the 100 keV of B<sup>+</sup>, N<sup>+</sup> or Ne<sup>+</sup> ions into the carbon shell over 7 h and 14 h implantation periods at room temperature. SEM analysis revealed significant surface deformation in the form of cracks for the Ne<sup>+</sup> implanted samples, whilst little structural deformation was observed with N<sup>+</sup> and B<sup>+</sup> implanted samples. Furthermore, TEM micrographs confirmed the dependence of the structural properties on the ion fluence. Finally, magnetic properties showed that the type of the hetero-ion as well as the affiliation of the carbon with the bonding configurations of the hetero-ion influenced the transition from diamagnetism to super-paramagnetism as absolute zero was approached. The Néel temperature varied somewhat but was below about 10 K. Boron conferred a much greater paramagnetic susceptibility at low temperature than the other ions and showed indications of a higher electrical conductivity at higher temperatures, suggesting an electronic doping effect. The study highlights the impact of the choice of the heteroatom ion on the properties of the solid carbon spheres for the development of next generation carbon-based electronic devices. Ion ; Materials science ; Carbon fibers ; Nanotechnology ; Ion implantation ; Chemical engineering ; Chemistry ; Composite material ; Composite number ; Organic chemistry ; Engineering Diamond and Carbon-based Materials Research ; Carbon Nanotubes in Composites ; Ion-surface interactions and analysis
Authors: Prateek Suthar Prateek Suthar
Source: International Journal for Research in Applied Science and Engineering Technology (article, 2025-12-31)
Field: Materials Science — Biomaterials

Molecular Drug Delivery Vehicle for Crossing Blood Brain Barrier This article enlightens the challenges and vehicles for delivery the drug to brain. The blood-brain barrier is a major obstacle when it comes to delivering drugs into the brain because it's selective in nature. The restricted capacity of most pharmaceutical compounds to attain therapeutic concentrations within the brain poses a substantial obstacle in addressing neurological conditions. To overcome this, researchers have developed innovative drug delivery systems, including those utilizing lipids, polymers, inorganic materials, and biomolecules. These systems facilitate brain targeting through mechanisms such as receptor-mediated transcytosis, adsorptive transport, and triggered release. Even though there's been a lot of progress in labs in respective fields, we still have issues with safety, making these systems on a large scale, making bioavailability at brain sites and getting them into actual clinics. Which creates a need to keep coming up with new drug carrier designs to get better results for brain-related diseases Blood–brain barrier ; Drug delivery ; Drug delivery to the brain ; Drug ; Bioavailability ; Obstacle Nanoparticle-Based Drug Delivery ; Barrier Structure and Function Studies ; Cancer Research and Treatment
Authors: Nurdan Cocuk | Yuhang Wu | Junghyun Lee | Quintin Baugh | David C. Martin
Source: Journal of Materials Science (article, 2025-09-23)
Field: Materials Science — Polymers and Plastics

Influence of boron-containing dopants on the structure and electrochemical properties of poly(3,4-ethylene dioxythiophene) (PEDOT) Abstract The choice of doping agents used during electrochemical polymerization is a crucial factor affecting the ultimate performance of poly(3,4-ethylenedioxythiophene) (PEDOT) thin films. Boron-containing dopants are a versatile group of materials that make it possible to conveniently tune PEDOT film structure and properties. Here, we investigated how several boron-containing dopants affect the structure and properties of electrodeposited PEDOT. The dopants examined were sodium tetrafluoroborate (NaBF 4 ), sodium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate (NaTFPB), and sodium tetraborate (Na 2 B 4 O 7 , Borax). We compared these results to a commonly used non-boron-containing dopant for PEDOT, lithium perchlorate (LiClO 4 ). After electrodeposition, overall rough PEDOT film surfaces with varied morphological features, depending upon the utilized dopants were generated based on SEM. The low-frequency impedances of all PEDOT-coated electrodes were at least one order of magnitude lower than those of bare electrodes. The lowest impedances were observed for PEDOT/ClO 4 and PEDOT/BF 4 , correlated with their doping levels by reaching the maximum threshold of 33%. These two also had similar and higher areal-specific capacitances with the values of 9.4 and 10.3 mF/cm 2 than those of PEDOT/TFPB (3.3 mF/cm 2 ) and PEDOT/B 4 O 7 (0.2 mF/cm 2 ) on smooth gold surfaces. Although their areal-specific capacitances were similar, the volumetric-specific capacitance of PEDOT/BF 4 was 284 F/cm 3 and almost doubled that of PEDOT/ClO 4 . For screen-printed electrodes, the areal-specific capacitance of PEDOT/TFPB was almost similar to the other two types, with the values of approximately 6.0 mF/cm 2 . We also demonstrated that PEDOT/TFPB is a particularly promising material with comparable properties and better cyclic stability. Graphical abstract Dopant ; Lithium perchlorate ; Doping ; Capacitance ; Lithium (medication) ; Electrochemistry ; PEDOT:PSS ; Electrode Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Supercapacitor Materials and Fabrication
Authors: Hadi Zadeh‐Haghighi | C. Sigüenza | Robert P. Smith | Christoph Simon | Travis J. A. Craddock
Source: ArXiv.org (preprint, 2025-04-05)
Field: Chemistry — Spectroscopy

Magnetic Field-dependent Isotope Effect Supports Radical Pair Mechanism in Tubulin Polymerization Weak magnetic fields and isotopes have been shown to influence biological processes; however, the underlying mechanisms remain poorly understood, particularly because the corresponding interaction energies are far below thermal energies, making classical explanations challenging or impossible. Microtubules, dynamic cytoskeletal fibers, offer an ideal system to test weak magnetic field effects due to their self-assembling capabilities, sensitivity to magnetic fields, and their central role in cellular processes. In this study, we use a combination of experiments and simulations to explore how nuclear spin dynamics affect microtubule polymerization by examining interactions between magnesium isotope substitution and weak magnetic fields. Our experiments reveal an isotope-dependent effect, which can be explained via a radical pair mechanism, explicitly arising from nuclear spin properties rather than isotopic mass differences. This nuclear spin-driven isotope effect is notably enhanced under an applied weak magnetic field of approximately 3 mT. Our theoretical model based on radical pairs achieves quantitative agreement with our experimental observations. These results establish a direct connection between quantum spin dynamics and microtubule assembly, providing new insights into how weak magnetic fields influence cellular and biomolecular functions. Kinetic isotope effect ; Isotope ; Magnetic field ; Connection (principal bundle) ; Spin (aerodynamics) ; Cytoskeleton ; Microtubule Molecular spectroscopy and chirality ; Liquid Crystal Research Advancements ; Biofield Effects and Biophysics
Authors: Pushpa
Source: International Journal of Advanced Chemistry Research (article, 2025-10-01)
Field: Chemistry — Organic Chemistry

Cytotoxic activity and Molecular docking studies of chalcone linked Isatin derivatives Chalcone and isatin scaffolds are widely recognized as privileged pharmacophores in medicinal chemistry because of their diverse biological activities. In this study, a new series of chalcone-linked isatin derivatives was synthesized and evaluated for cytotoxic and antimicrobial activities with the aim of identifying potent dual-action agents. The synthetic pathway involved N-alkylation of indoline-2,3-dione followed by nucleophilic addition at the C-3 position with various acetophenone analogues, yielding 3-hydroxy-3-(2-oxoethyl)-1-(3-phenylpropyl)indolin-2-one derivatives, which were further dehydrated to obtain (Z)-3-(2-oxoethylidene) derivatives. The structures of the synthesized compounds were confirmed by IR, NMR, and mass spectrometry. Antibacterial screening was carried out using the cup-plate method against Gram-positive (Bacillus subtilis, Staphylococcus aureus) and Gram-negative (Escherichia coli, Salmonella typhi) strains, with Ciprofloxacin as the standard. Several halogen-substituted derivatives demonstrated pronounced inhibition zones comparable to the standard drug. Cytotoxic activity was assessed by MTT assay against MDA-MB-231 (human breast adenocarcinoma) and A549 (human lung carcinoma) cell lines. IC₅₀ values indicated that derivatives such as 168i, 210b, and 248c exhibited significant cytotoxicity, with compound 210b being most effective against MDA-MB-231 and 248c showing high activity against A549. Nearly half of the most potent derivatives contained halogen substituents, suggesting that halogenation enhances cytotoxic and antimicrobial potential. Overall, the study highlights chalcone-linked isatin derivatives as promising scaffolds for the development of novel anticancer and antimicrobial agents. Isatin ; Chalcone ; Antimicrobial ; Pharmacophore ; Cytotoxicity ; Thiourea ; Cytotoxic T cell ; MTT assay Synthesis and biological activity ; Synthesis of Organic Compounds ; Quinazolinone synthesis and applications
Authors: Renqiang Yang | Liangliang Chen | Zhichun Shangguan | Tianyu Shi | Liyuan Qin | Yiming Zeng | Qin Zhu | Chen Jin | Junhong Liang | Xuepeng Qiu | Xunchang Wang | Deqing Zhang
Source: Research Square (preprint, 2025-11-07)
Field: Chemistry — Organic Chemistry

Sterically Controlled 5-exo-dig Cyclization Enables Modular Synthesis of Non-benzenoid Polycyclic Aromatic Hydrocarbons with Intriguing (Anti)aromaticity and Diradical Diradical ; Antiaromaticity ; Azulene ; Pentalene ; Aromaticity ; Steric effects ; Electronic structure Synthesis and Properties of Aromatic Compounds ; Covalent Organic Framework Applications ; Organic Electronics and Photovoltaics
Authors: Guillermo Romo-Islas | Laura Rodrı́guez
Source: Cell Reports Physical Science (article, 2025-12-01)
Field: Materials Science — Materials Chemistry

Environment-responsive Pt(II) complexes boost aggregation-enhanced emission and singlet oxygen production Environment-responsive Pt(II) complexes Singlet oxygen ; Production (economics) ; Oxygen ; Yield (engineering) ; Luminescence ; Catalysis Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Hadi Zadeh‐Haghighi | C. Sigüenza | Robert P. Smith | Christoph Simon | Travis J. A. Craddock
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-04-09)
Field: Chemistry — Spectroscopy

Magnetic Field-dependent Isotope Effect Supports Radical Pair Mechanism in Tubulin Polymerization Abstract Weak magnetic fields and isotopes have been shown to influence biological processes; however, the underlying mechanisms remain poorly understood, particularly because the corresponding interaction energies are far below thermal energies, making classical explanations challenging or impossible. Microtubules, dynamic cytoskeletal fibers, offer an ideal system to test weak magnetic field effects due to their self-assembling capabilities, sensitivity to magnetic fields, and their central role in cellular processes. In this study, we use a combination of experiments and simulations to explore how nuclear spin dynamics affect microtubule polymerization by examining interactions between magnesium isotope substitution and weak magnetic fields. Our experiments reveal an isotope-dependent effect, which can be explained via a radical pair mechanism, explicitly arising from nuclear spin properties rather than isotopic mass differences. This nuclear spin-driven isotope effect is notably enhanced under an applied weak magnetic field of approximately 3 mT. Our theoretical model based on radical pairs achieves quantitative agreement with our experimental observations. These results establish a direct connection between quantum spin dynamics and microtubule assembly, providing new insights into how weak magnetic fields influence cellular and biomolecular functions. Mechanism (biology) ; Tubulin ; Polymerization ; Chemistry ; Isotope ; Microtubule ; Biophysics ; Kinetic isotope effect ; Chemical physics ; Photochemistry ; Cell biology ; Physics ; Organic chemistry ; Atomic physics ; Nuclear physics ; Biology ; Polymer ; Quantum mechanics ; Deuterium Molecular spectroscopy and chirality ; Liquid Crystal Research Advancements ; Biofield Effects and Biophysics
Authors: Daniele Poletto | Mauro Marongiu | David Hernández‐Castillo | Rúben R. Ferreira | Martina Crosta | Pradip Kumar Mondal | Leticia González | Davide Bonifazi
Source: Angewandte Chemie (article, 2025-09-16)
Field: Materials Science — Materials Chemistry

BN/BO Doping of <i>peri</i> ‐Acenoacenes: Modulating Excited States in Trapeziumene Congeners Abstract The rational design of polycyclic aromatic hydrocarbons that combine chemical and physical robustness with finely tuned optoelectronic properties remains a key challenge in materials science. As an initial step toward this goal, we report the synthesis and comprehensive characterization of a new class of boron‐, nitrogen‐, and oxygen‐doped peri ‐acenoacenes, termed (2,5,4)‐trapeziumene congeners. Analysis of these systems provides chemical descriptors that could guide the rational tailoring of their properties through peripheral doping. The target trapeziumene congeners were obtained via a sequence of Suzuki–Miyaura and Buchwald–Hartwig couplings, followed by directed borylation, giving both phenylborane and borinic derivatives with diverse peripheral doping sequences. Single‐crystal X‐ray diffraction revealed planar to slightly twisted backbones, with peripheral heteroatomic motifs that modulate π‐conjugation and intermolecular packing. Photophysical studies showed bright fluorescence ( Φ F up to 0.99), narrow Stokes shifts, and structured phosphorescence at 77 K. Electrochemical analysis demonstrated p‐type behavior and a progressive HOMO–LUMO gap widening upon N→O substitution. Theoretical investigations revealed that N→O substitution asymmetrically affects the excited states, blue‐shifting fluorescence while red‐shifting phosphorescence, through an asymmetric charge stabilization in the S 1 and T 1 excited states. This is accompanied by a progressive widening of the T 1 –T 2 energy gap. Excited state ; Intermolecular force ; Fluorescence ; Doping ; Rational design ; Phosphorescence ; Planar ; Diffraction Luminescence and Fluorescent Materials ; Organic Electronics and Photovoltaics ; Organic Light-Emitting Diodes Research
Authors: S. Shams | B. Bindhu
Source: Journal of Ovonic Research (article, 2025-12-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhancing the electrochemical performance of Boron Nitride@ Hematite/Graphene Oxide (BN@α-Fe2O3/GO) hybrid composites for next-generation supercapacitors Hybrid nanocomposites with enhanced electrochemical performance have drawn considerable interest in the area of high-performance energy storage systems. Here, we demonstrate the effective preparation of a multifunctional BN@α-Fe₂O₃/GO composite through a hydrothermal synthesis process, with the structural stability of boron nitride (BN), redox property of hematite (α-Fe₂O₃), and remarkable conductivity and surface area of graphene oxide (GO). The structural and morphological properties supported the successful integration and uniform distribution of the constituent materials, ensuring enhanced electrochemical behaviors. BN@α-Fe₂O₃/GO composite exhibits exceptional specific capacitance at varying current densities: 1001.2 F/g at 3Ag-1, 971.5 F/g at 4 Ag-1, 815.9 F/g at 5 Ag-1, and 808.78 F/g at 7 Ag-1, respectively, highlighting its viability as a highperforming electrode component for electrochemical devices. Furthermore, this composite delivers excellent cyclic stability and rate capability, retaining 82.7% of its capacitance around 10000 cycles. The resultant BN@α-Fe₂O₃/GO composite displays a power density of 750W kg-1 with an energy density of 34.76Wh kg-1. These remarkable findings reflect the superior charge storage efficiency and rapid energy delivery capability of the composite. The structural integrity of BN@α-Fe₂O₃/GO hybrid composites is because of the synergistic combination of BN, α-Fe₂O₃, and GO, thus promoting efficient ion transport and diffusion mechanisms. The exceptional electrochemical behavior exhibited by BN@α-Fe2O3/GO composites is a result of this combination, indicating its suitability as electrode materials for supercapacitor applications. Supercapacitor ; Composite number ; Graphene ; Nanocomposite ; Electrochemistry ; Capacitance ; Electrode ; Boron nitride Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Electrocatalysts for Energy Conversion
Authors: Adam Szukalski | Piotr Sławek | Marek Pietrzak | Przemysław Krawczyk | B. Sahraoui | Beata Jędrzejewska
Source: Advanced Optical Materials (article, 2025-10-26)
Field: Chemistry — Physical and Theoretical Chemistry

Molecular Shape (r)Evolution: Optical Properties Tunability in Organic Multifunctional Dyes Abstract The precise design of organic multifunctional dyes provides a powerful platform for tailoring optical properties. This study presents a comprehensive analysis of a novel family of pyrazolone‐based dyes, comprising five structural isomers and derivatives, synthesized with high purity and verified through multiple spectroscopic and chromatographic techniques. Their fundamental photophysical properties are investigated via absorption and fluorescence spectroscopy, revealing distinct spectral characteristics influenced by structural variations. Nonlinear optical (NLO) behavior is confirmed through 2 nd harmonic generation (SHG; χ (2) ranging from 0.07 to 3.20 pm V −1 across various derivatives and experimental conditions) and 3 rd harmonic generation (χ (3) ranging from 3.01 to 5.41 × 10 −22 m 2 V −2 ) measurements in thin‐film systems, with polarization‐dependent SHG analysis using Maker fringes. Furthermore, all‐optical switching is demonstrated via the optical Kerr effect, revealing molecular‐structure‐dependent photoinduced birefringence kinetics, magnitudes (Δ n from 0.32 × 10 −4 up to 1.31 × 10 −4 for all derivatives, with n 2 for the 4‐ClPYR compound reaching 2.62 × 10 −8 m 2 W −1 ), and ultrafast responsivity up to 1 kHz signal modulation. To gain deeper insight into their electronic properties, TD‐DFT calculations are performed. The results highlight the exceptional tunability of these materials across multiple spectroscopic dimensions, underscoring their potential for next‐generation photonic and optoelectronic applications. Birefringence ; Responsivity ; Ultrashort pulse ; Photonics ; Second-harmonic generation ; Ranging ; Absorption (acoustics) ; Fluorescence ; Nonlinear optical Photochemistry and Electron Transfer Studies ; Crystallography and molecular interactions ; Photochromic and Fluorescence Chemistry
Authors: Stefanie Kammereck | Guillaume Bousrez | Olivier Renier | Veronica Paterlini | Volodymyr Smetana | Anja‐Verena Mudring
Source: New Journal of Chemistry (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Crystal chemistry and luminescence properties of tetrabutylphosphonium tetrakis(8-quinolinato)lanthanidate [P<sub>4444</sub>][Ln(Q)<sub>4</sub>]·2X (X = H<sub>2</sub>O and (CH<sub>3</sub>)<sub>2</sub>CO) Changing the lanthanide in tetrakis(8-quinolinolato)lanthanidate complexes allows for light emission from blue-green to yellow-green. Chemistry ; Luminescence ; Crystal (programming language) ; Inorganic chemistry ; Crystallography ; Nuclear chemistry ; Physical chemistry ; Optoelectronics Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes ; Organometallic Compounds Synthesis and Characterization
Authors: Hengguang Cao | Xuewen Cao | Jiang Bian
Source:  (article, 2025-04-04)
Field: Materials Science — Surfaces, Coatings and Films

Study on the Regulation of Nanostructure on Wettability of CO2 Droplets on Substrate Molecular Dynamics Simulation Nanostructure ; Wetting ; Molecular dynamics ; Substrate (aquarium) ; Nanoparticle Surface Modification and Superhydrophobicity ; Nanopore and Nanochannel Transport Studies ; Phase Equilibria and Thermodynamics
Authors: Ziyang Wang | Miao Yang | Yuxi Chen | Xinyue Yang | Bowen Xie | Xiaoxu Duan | Haoyue Shen | Chengyuan Wang
Source: Photochem (article, 2025-11-03)
Field: Materials Science — Materials Chemistry

Distinct Piezochromic Properties of Cyanostilbene- and Cyanostyrene-Based Donor–Acceptor–Donor- and Donor–Acceptor-Structured Organic Luminogens Organic luminogens (OLs) with piezochromic (PC) properties have attracted significant attention for their varied applications in chemical sensors, organic optoelectronic devices, biological imaging, etc. In this work, we designed and synthesized three donor–acceptor–donor- or donor–acceptor-structured OLs with different donor or acceptor moieties. Their photophysical properties in both dilute solution and aggregated states were studied through various spectroscopic analytical methods, and their PC properties were investigated under mechanical grinding (MG) conditions. The OLs containing cyanostilbene moiety exhibited a photoemission shift up to ~45 nm after simple grinding, while that was only ~10 nm for cyanostyrene-containing OL. Combined with the powder X-ray diffraction analysis, the incorporation of the cyanostilbene moiety is inferred to play an important role in inducing the apparent PC properties. Our study not only reports novel OLs with good PC properties, but also discusses the structure–property relationships in order to provide guidance for future rational design and the development of novel PC materials. Moiety ; Diffraction ; Acceptor ; Rational design ; Chromophore ; Grinding Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry ; Polydiacetylene-based materials and applications