jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Napaporn Roamcharern | Panida Punnabhum | F. Philipp Seib | Zahra Rattray
Source: Nanoscale Advances (article, 2025-01-01)
Field: Materials Science — Biomaterials

Evaluating the impact of bioinspired counterion inclusion on silk nanoparticle physicochemical attributes and physical stability Silk fibroin is a promising material for nanocarrier-based drug delivery applications due to its biocompatibility, biodegradability, and mechanical properties, which can be fine-tuned through processing conditions. In this study, we explore the impact of Ca<sup>2+</sup> and K<sup>+</sup> inclusion on the morphology of silk nanoparticles and evaluate the short- and long-term stability of silk nanoparticles formed by antisolvent precipitation in deionized water and sodium phosphate buffer. Using advanced electric asymmetric flow field-flow fractionation multiplexed with online detectors (EAF4-UV-MALS-DLS) and orthogonal analytics (DLS, ELS, NTA, FE-SEM), we analyze the physicochemical attributes of silk nanoparticles. We find significant differences in nanoparticle architecture and stability in different buffers, with notable differences in particle size (<i>R</i> <sub>g</sub> and <i>R</i> <sub>h</sub>), charge, and shape measured over 56 days. Notably, nanoparticles formulated with 0.7 mg Ca<sup>2+</sup> and 1.1 mg K<sup>+</sup> maintained superior physicochemical stability, making them promising candidates for future nanocarrier-based applications. Counterion ; SILK ; Nanoparticle ; Chemical engineering ; Inclusion (mineral) ; Stability (learning theory) ; Materials science ; Nanotechnology ; Polymer science ; Chemistry ; Composite material ; Computer science ; Mineralogy ; Engineering ; Organic chemistry ; Ion Silk-based biomaterials and applications ; Phytochemical compounds biological activities ; Pineapple and bromelain studies
Authors: Iván Gómez-Oya | Julia Portela‐Pino | Laura M. Salonen | Ángeles Peña‐Gallego | José Lorenzo Alonso‐Gómez
Source: Chemistry - A European Journal (article, 2025-05-07)
Field: Chemistry — Organic Chemistry

Boost of Chiroptical Responses Through the Enhancement of Electron Transition Dipole Moment The development of robust chiroptical systems is crucial for advancing optoelectronic technologies. Spirobifluorenes (SBFs) have proven to be versatile scaffolds for the construction of a wide variety of robust axially chiral compounds presenting strong chiroptical responses. Herein, we present a strategy for boosting the chiroptical responses via enhancing electric transition dipole moment (ETDM) of interacting chromophores in C<sub>2</sub>-symmetric SBFs presenting exciton coupling. To experimentally validate this approach, we peripherally extended the SBF scaffold through Knoevenagel condensation with the aim of increasing the ETDM of the featured chromophores. The influence of the functionalization on the ETDM was investigated using a combination of computational modeling and experimental techniques, enabling a detailed examination of the relationship between molecular structure and chiroptical properties. Our results demonstrate that peripheral functionalization of SBFs significantly enhances the electric transition dipole moment (ETDM) of the constituent chromophores, with each incremental increase in ETDM resulting in a five-fold enhancement of the g-factor, thereby substantially amplifying the overall chiroptical activity. This straightforward strategy underscores the importance of the ETDM of interacting chromophores in fine-tuning the optoelectronic properties and provides a promising avenue for the rational design of high-performance chiroptical materials. Chromophore ; Dipole ; Exciton ; Materials science ; Knoevenagel condensation ; Chemical physics ; Surface modification ; Optoelectronics ; Nanotechnology ; Computational chemistry ; Chemistry ; Photochemistry ; Physics ; Organic chemistry ; Physical chemistry ; Catalysis ; Condensed matter physics Synthesis and Properties of Aromatic Compounds ; Photoreceptor and optogenetics research ; Molecular spectroscopy and chirality
Authors: L. M. Newman | Oisín N. Kavanagh | Tatiane Cogo Machado
Source: International Journal of Pharmaceutics (article, 2025-01-30)
Field: Materials Science — Materials Chemistry

DSPindex guides dose selection to extend drug supersaturation lifetime during cocrystal dissolution Synchronising both cocrystal dissolution and drug precipitation processes is the key for the development of cocrystal systems with desired dissolution-supersaturation-precipitation (DSP) behaviours. Our findings with ketoconazole (KTZ) - p-aminobenzoic acid (PABA) 1:1 cocrystal show that this can be achieved by generating non-stoichiometric coformer concentrations that allow us to modulate the maximum theoretical cocrystal supersaturation SA (thermodynamic limit) below the drug critical supersaturation σ<sub>crit</sub> (kinetic limit). The application of our conceptual graphical approach combined with the two metrics SA and the DSP<sub>index</sub> answer the question of how much additional coformer is needed to target optimal sustained drug supersaturation levels. Modulating SA < σ<sub>crit</sub> and DSP<sub>index</sub> > 1 allowed for a stable and sustained KTZ release system with supersaturation levels of 6 by 24 h. Findings provide a direct approach for better early decisions regarding cocrystal dose design and/or coformer concentration to be added to formulations to ultimately fine-tune drug supersaturation by coupling dissolution and precipitation processes. Cocrystal ; Supersaturation ; Dissolution ; Selection (genetic algorithm) ; Drug ; Pharmacology ; Dissolution testing ; Chemistry ; Medicine ; Computer science ; Physical chemistry ; Organic chemistry ; Biopharmaceutics Classification System ; Artificial intelligence Crystallization and Solubility Studies ; Crystallography and molecular interactions ; Drug Solubulity and Delivery Systems
Authors: Aleksandr S. Oshchepkov | Konstantin Korenkov | Sayan Sarkar | Olena Papaianina | Vladimir Akhmetov | Cordula Ruppenstein | Sergey I. Troyanov | Dmitry Sharapa | Konstantin Amsharov | Evgeny A. Kataev
Source: JACS Au (article, 2025-03-13)
Field: Materials Science — Biomaterials

Boosting the Host–Guest Binding by Programming the Curvature in Geodesic Nanoribbons The curvature of an aromatic system is an essential parameter that can be used to program the self-assembly and host-guest complementarity in geodesic polyarenes. However, the challenging synthesis of curved aromatics impedes exploration of the related effects on the binding properties. The design and synthesis of a polyarene with programmed curvature fitting to C<sub>60</sub> by a stepwise introduction of five-membered rings are presented to solve this challenge. Among several methods explored, the route utilizing cyclodehydrofluorination proved to be the most successful, in terms of the highest product yield. The binding studies suggest that fine-tuning the curvature in acyclic systems leads to a dramatic increase in affinity, embedding specific binding modes and selectivity, as revealed from the comparative studies with C<sub>60</sub> and C<sub>70</sub>. Experimental and theoretical investigations with curved polyarenes of different sizes show that the buried surface area upon binding has a linear correlation with the binding energies. The curvature complementarity appeared to play a decisive role in achieving selective recognition of C<sub>70</sub> via the formation of a 2:1 complex along the major axis with an overall constant of 10<sup>8</sup> M<sup>-2</sup> and positive cooperativity. The developed nanoribbons bearing the curvature of C<sub>60</sub> is the first all<b>-</b>carbon host showing binding affinities for fullerenes that are comparable with macrocyclic [10]CPP. The obtained data pave the way for understanding the properties of geodesic polyarenes and the design of new self-assembled materials based on fullerenes, nanotubes, and other curved structures. Curvature ; Geodesic ; Boosting (machine learning) ; Host (biology) ; Computer science ; Mathematics ; Biology ; Geometry ; Artificial intelligence ; Genetics Supramolecular Self-Assembly in Materials ; Fullerene Chemistry and Applications ; Synthesis and Properties of Aromatic Compounds
Authors: Hans‐Jörg Himmel
Source: European Journal of Inorganic Chemistry (article, 2025-06-09)
Field: Materials Science — Materials Chemistry

Boron–Boron Single Bonds Mimicking Transition Metals This review article deals with a special transition‐metal‐like reactivity of ambiphilic (electrophilic and nucleophilic) diborane molecules with a BB single bond, namely the ability to coordinate a substrate and reduce it in their coordination sphere with the electrons from the BB bond. Specially designed diboranes are synthesized for this purpose, being Lewis‐acidic at boron and at the same time providing a filled BB bond orbital of high energy, from which electrons could be transferred to the substrate. A fine tuning of the substituents at the boron is required to balance the ambiphilic (electrophilic and nucleophilic) properties of the diborane. Moreover, diborane stability is an important issue for larger‐scale applications, since strongly electrophilic diboranes are generally air sensitive. The discussion in the last sections focuses on diboranes with guanidinate substituents. These diboranes are air‐stable and easy‐to‐handle sources of ambiphilic cationic diboranes and are efficiently synthesized by BB dehydrocoupling reactions. They are particularly suitable for processes in which substrate coordination and electron transfer proceed in two separate steps. The development of a transition‐metal‐like reactivity with stable, easy‐to‐handle diboranes paves the way to widen the applications of diboranes for further applications in synthetic chemistry. Chemistry ; Boron ; Transition metal ; Inorganic chemistry ; Organic chemistry ; Catalysis Boron and Carbon Nanomaterials Research ; Organoboron and organosilicon chemistry ; Boron Compounds in Chemistry
Authors: A. Leela Siva Kumari | Pradipta Behera | Divyam Bansal | Mrinmoy De
Source: ACS Applied Materials & Interfaces (article, 2025-11-19)
Field: Materials Science — Materials Chemistry

Polymer-Assisted Engineering of Copper Peroxide Nanozymes with Enhanced Laccase-like Activity for Sensing Applications Nanozymes have emerged as promising alternatives to natural enzymes, but their relatively low catalytic activity and limited stability present significant challenges to design nanozymes with a performance comparable to that of natural enzymes. Engineering nanomaterials through surface functionalization offers a promising approach to meet these demands by providing tunable surface properties for molecular recognition, enhanced catalytic activity, long-term stability under ambient conditions, and improved biocompatibility. In this study, we employed a surface modulation strategy by using different polymeric scaffolds to stabilize copper peroxide (CP) nanodots to modulate their laccase-like nanozyme activity. Five different polymers having variable surface charge (cationic, anionic, and neutral) and hydrophobicity were selected for the fabrication of CP nanodots. Among different surface-engineered nanodots, cationic functionalized nanodots possess the highest laccase-like activity, which was found to be 10-fold higher than natural laccase enzymes. High nanozyme activity was supported through colloidal stability, redox activity of the Cu center, and substrate interaction with the nanozyme, which was evaluated by several experiments, where it was found that the catalytic activity of CP nanodots can be understood as the result of fine-tuning the balance between surface-substrate interactions and copper electrophilicity, which is strongly influenced by the choice of stabilizing polymer. The high laccase-like nanozyme activity of CP-nanodots was leveraged for the detection of catecholamine-based neurotransmitters, whose dysregulation is associated with various pathological conditions, particularly neurological disorders. Furthermore, the observed variation in enzymatic activity induced by different surface polymer coatings inspired the development of a sensor array for the detection of antibiotics based on differential molecular interactions. To this end, a set of five polymer-functionalized CP nanodots were considered to construct a sensor array capable of detecting multiple antibiotics with high sensitivity, achieving a limit of detection (LOD) as low as 100 nM. Overall, this approach provides valuable insights for designing nanozymes with tunable nanozyme activity by surface modulation, along with highlighting their potential applications in the discrimination of antibiotics and other biomarkers. Nanomaterials ; Nanodot ; Surface modification ; Copper ; Catalysis ; Substrate (aquarium) ; Nanoparticle ; Polymer Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanocluster Synthesis and Applications
Authors: Yunpeng Zhang | Peng Gao | Rui Guan | Haoran Zheng | Chenxing He | Longxiang Tao | Bingjie Zhao | Jun Yin
Source: ACS Applied Polymer Materials (article, 2025-01-30)
Field: Chemistry — Organic Chemistry

Reversible Shape-Color Synchronous Dual-Response Flexible Poly(vinyl chloride)-Based Composite Film via Star-Shaped Diacetylene-Modified Poly(ε-caprolactone) Shape-color dual-responsive polymers triggered by thermal stimuli have garnered significant attention due to their potential to impart a variety of functionalities within a single material. Nevertheless, developing a nontoxic and durable color-shape dual-responsive polymer system through a cost-effective and feasible strategy remained a challenge. In this study, a star-shaped poly(ε-caprolactone) modified by diacetylene (s-DA-PCL31) was synthesized and blended with poly(vinyl chloride) (PVC) via solution casting followed by in situ photopolymerization, resulting in a nontoxic, reversible shape-color dual-responsive flexible PVC-based composite film. The s-PDA-PCL31@PVC composite film exhibited enhanced mechanical properties, including an elongation at break of approximately 447.1% and toughness of 67.1 MJ/m3, which were ∼94 and ∼60 times greater than those of pure PVC, respectively. Furthermore, the composite film demonstrated excellent durability, with only ∼10.1% volatility and ∼2.0% degree of migration. The PVC-based composite film also displayed shape-memory properties, which can be attributed to the formation of stable physical cross-links through hydrogen bonding interactions and chain entanglements. Due to the feasible conformational transition of PDA enabled by the star-shaped PCL with symmetrical chains, the composite film exhibited reversible thermochromism, with an obvious color transition from blue–purple–red–purple–blue with a temperature cycle from 25–80–120–80–25 °C. More importantly, by fine-tuning the appropriate shape transfer temperature (Ttr), the composite exhibited both shape recovery and color change in response to thermal stimuli within a temperature range of 0 to 80 °C. This dual-responsive smart material demonstrated great potential for a variety of applications, including camouflage, anti-counterfeiting, and temperature monitoring. Diacetylene ; Polymer chemistry ; Composite number ; Star (game theory) ; Materials science ; Caprolactone ; Composite material ; Polymerization ; Physics ; Polymer ; Astrophysics Polydiacetylene-based materials and applications ; Polymer composites and self-healing ; Photochromic and Fluorescence Chemistry
Authors: Shivang Saxena | Akshay Kumar | Naveen Yadav | Subin Jung | Mohit K. Sharma | Sang‐Chae Jeon | Bon Heun Koo
Source: The Journal of Physical Chemistry Letters (article, 2025-10-13)
Field: Materials Science — Materials Chemistry

Influence of Oxidation Time on Defect Density and Crystallinity in Graphene Oxide Synthesized via Modified Hummer’s Method Oxidation of graphite layers is a crucial intermediate step during the chemical exfoliation of graphene, directly influencing the layer thickness, defect density, and functional group distribution. However, the mechanism governing structural and chemical changes in this stage remains insufficiently understood. In this work, graphene oxide (GO) was synthesized via the modified Hummer's method with controlled oxidation times of 6, 12, and 24 h, labeled as GO-T1, GO-T2, and GO-T3, respectively. XRD results showed nearly constant interlayer spacing but notable variations in crystallite size, indicating a time-dependent structural reorganization. FTIR and XPS analyses revealed that the overall oxygen content (C/O ratio) remained relatively stable, while the functional group distribution varied with oxidation time. Raman spectroscopy demonstrated a steady increase in the defect density over prolonged oxidation. Based on these findings, a time-dependent oxidation mechanism was proposed, offering a pathway to systematically understand and fine-tune GO properties through a controlled reaction time for practical applications. Crystallinity ; Graphene ; X-ray photoelectron spectroscopy ; Oxide ; Raman spectroscopy ; Crystallite ; Exfoliation joint Graphene research and applications ; Graphene and Nanomaterials Applications ; Advancements in Battery Materials
Authors: Zhengxing Zeng | Xuerui Song | Xi Hu | Weiwei Wang | Limin Zhao | Linjia Zhang | Huan Yang | Chuanfeng Wang | Qiao Song | Zhouyu Wang | Xiaoqi Yu
Source: Advanced Functional Materials (article, 2025-04-24)
Field: Materials Science — Materials Chemistry

Tunable Near‐White Light Emission From a Single‐Molecule via Strategic Utilization of Aldehyde‐Gemdiol Intrinsic Equilibrium Abstract White‐light emitting organic materials have garnered significant attention due to their potential applications in lighting and display technologies. Compared to systems that emit distinct colors by combining multiple molecules, single‐molecule white‐light emission systems offer notable advantages, such as simple preparation, good repeatability and stability. In this study, a novel fluorescent molecule (BTP‐CHO) was developed. For the first time, a single‐molecule near‐white light emission system by exploiting the internal equilibrium of aldehyde‐gemdiol in water of BTP‐CHO was constructed. BTP‐CHO exists predominantly as the aldehyde form in DMSO and shows green fluorescence; while BTP‐CHO shows blue fluorescence because of the internal equilibrium of aldehyde‐gemdiol in water. Polychromatic photoluminescence could be achieved by fine‐tuning various parameters, including excitation wavelength and solvent ratio. Additionally, we synthesized three derivatives of BTP‐CHO for further investigating the universality of this strategy and the results indicate that the strategy has good universality. Finally, BTP‐CHO was successfully applied in the development of information encryption and near‐white light hydrogels. This work provides new insights into the design of organic single‐molecule white‐light emitters and broadens the scope of research on aldehyde‐gemdiol intrinsic equilibrium about white‐light emitting. Materials science ; Molecule ; Aldehyde ; White light ; Aggregation-induced emission ; Nanotechnology ; Chemical physics ; Optoelectronics ; Optics ; Catalysis ; Organic chemistry ; Fluorescence ; Physics Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Molecular Junctions and Nanostructures
Authors: Cheng Huang | Yiwen Guo | Zhengya Guo | Jun Jin | Baoping Lin
Source: Applied Catalysis A General (article, 2025-06-26)
Field: Materials Science — Materials Chemistry

MOF-derived carbon-supported cobalt oxide catalysts with strong electronic oxide-carbon interactions for selective catalytic oxidation of C-H bonds Chemistry ; Catalysis ; Cobalt oxide ; Cobalt ; Oxide ; Carbon fibers ; Heterogeneous catalysis ; Inorganic chemistry ; Reinforced carbon–carbon ; Organic chemistry ; Composite number Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Oxidative Organic Chemistry Reactions
Authors: Takeshi Nakagawa | Melita Menelaou | Martina Vrankić
Source: Advanced Physics Research (article, 2025-05-12)
Field: Materials Science — Materials Chemistry

Showcasing the Structure and Properties of Lanthanide‐Doped BaTiO<sub>3</sub> Abstract Two‐dimensional (2D) ferroelectrics, especially lead‐free materials such as barium titanate, BaTiO 3 , hold significant promise for advanced electronics due to their unique nanoscale properties. Doping BaTiO 3 with lanthanides (Ln) can enable fine‐tuning of electrical and dielectric properties by substituting Ba 2 ⁺ (A‐site) or Ti⁴⁺ (B‐site) in the perovskite structure. A‐site doping enhances dielectric properties, while doping the B‐site changes the polarization and thermal stability. The site preference depends on the ionic radii and charge compensation mechanisms, which include oxygen vacancies and self‐compensation processes. This research delivers the structural and microstructural aspects of BaTiO 3 doped with members of the Ln family from La to Lu, emphasizing their superior properties compared to undoped BaTiO 3 . Notably, the Ln dopants significantly influence the ferroelectric, ferromagnetic, luminescent, and piezocatalytic properties, where the ionic radius, doping mechanisms, defect formation, and preparation methods play a role. Theoretical studies and advanced characterization data indicate that Ln dopants improve the performance of BaTiO 3 by stabilizing structural defects, affecting site occupancy, and improving insulation resistance. Understanding the defect chemistry and Ln ion distribution in Ln‐doped BaTiO 3 systems can help optimize their functional properties for next‐generation technologies and sustainable energy applications. Lanthanide ; Doping ; Materials science ; Chemistry ; Optoelectronics ; Ion ; Organic chemistry Ferroelectric and Piezoelectric Materials ; Electronic and Structural Properties of Oxides ; Multiferroics and related materials
Authors: Reihaneh Shaabani | Hossein Shirkani
Source: Advanced Theory and Simulations (article, 2025-05-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

MXene‐Based Nano‐Structures for Plasmonic Perfect Absorber in the Visible Region Abstract Recently, the emergence of a new class of materials called ‘MXenes’ has expanded the application of nanostructures in optical devices, such as sensors, solar cells, saturable absorbers, and perfect absorbers. MXenes possess a combination of plasmonic characteristics and high electrical conductivity, making them an unrivaled choice for designing absorbers. In this paper, a nanostructure composed of a common MXene, Ti 3 C 2 Tx is introduced, coupled with a silver (Ag) grating embedded within a dielectric layer to enhance the plasmonic response and achieve a perfect absorber in the visible region. To optimize the performance of this nanostructure, various geometrical parameters are fine‐tuned, including the grating radius, grating center, width of the structure, thickness of the dielectric layer, and Ti 3 C 2 Tx layer. By carefully adjusting these parameters, the absorption of the structure is significantly increased, reaching up to 99.9% with a full width at half maximum (FWHM) of 53 nm in the visible region. Plasmon ; Nano- ; Optoelectronics ; Materials science ; Nanotechnology ; Optics ; Physics ; Composite material Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Plasmonic and Surface Plasmon Research