jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Callum A. Gater | Orry J. Mayne | Benjamin G. Collins | Kieren J. Evans | Eleanor M. E. Storr | Adrian C. Whitwood | D. P. Watts | Ben. J. Tickner | Simon B. Duckett
Source: The Journal of Physical Chemistry Letters (article, 2025-01-06)
Field: Chemistry — Spectroscopy

High H<sub>2</sub> Solubility of Perfluorocarbon Solvents and Their Use in Reversible Polarization Transfer from <i>para</i>-Hydrogen This research uses perfluorocarbons (PFCs) as effective alternatives to traditional toxic solvents in reversible <i>para</i>-hydrogen-induced polarization (PHIP) for NMR signal enhancement. Hydrogen solubility in PFCs is shown here to be an order of magnitude higher than in typical organic solvents by determination of Henry's constants. We demonstrate how this high H<sub>2</sub> solubility enables the PFCs to deliver substantial polarization transfer from <i>para</i>-hydrogen, achieving up to 2400-fold signal gains for <sup>1</sup>H NMR detection and 67,000-fold (22% polarization) for <sup>15</sup>N NMR detection at 9.4 T in substrates such as pyridine and nicotine. Notably, methylperfluorobutylether outperforms catalytic efficiency in methanol-<i>d</i><sub>4</sub> and dichloromethane-<i>d</i><sub>2</sub> for pyridine at low catalyst loadings. This makes PFCs particularly advantageous for applications demanding high NMR sensitivity. With high polarization efficiency and reduced toxicity, PFCs hold strong potential for expanding hyperpolarized NMR applications across the biomedical and analytical fields. Solubility ; Hydrogen ; Polarization (electrochemistry) ; Materials science ; Chemistry ; Physical chemistry ; Organic chemistry Advanced NMR Techniques and Applications ; Inorganic Fluorides and Related Compounds ; Quantum, superfluid, helium dynamics
Authors: Paola Sbardella | Manuela Stefanelli | Giuseppe Pomarico | Cecilia Bombelli | Francesca Ceccacci | Roberto Paolesse | Mariano Venanzi | Donato Monti
Source: International Journal of Molecular Sciences (article, 2025-11-24)
Field: Materials Science — Materials Chemistry

Supramolecular Chirogenesis in Porphyrin-Based Systems: Chirality Transfer from Anionic Chiral Surfactants to Cationic, Achiral Porphyrins The chirality transfer from chiral domains to achiral molecules is an important theoretical and applicative issue. In this work, we have investigated the interaction between two anionic chiral surfactants bearing a proline residue as hydrophilic head and the cationic, achiral porphyrin Zn(II) [5-{4-(3-trimethylammonium)propyloxyphenyl}-10,15,20-triphenylporphyrinyl]chloride to assess the effects of the structural variations in both units on the chirality transfer efficiency and amplification. We showed that the efficiency of transferring molecular information depends on the surfactant's features, namely the chiral configuration of the polar head, the length of the aliphatic chain, and the aggregation state. At the same time, the presence of a coordinated metal and the peripheral charged group on the porphyrin macrocycle are key factors. In detail, the study of the hetero-aggregates formed at a surfactant concentration below the critical micellar concentration (cmc) indicates that the chirality depends on the synergy of hydrophobic effect, coordination interaction, and electrostatic forces. If the surfactant concentration is higher than the cmc, at a low concentration, porphyrins are included in micelles as monomers. Under these conditions, no chirality transfer is evident. When the porphyrin is in excess with respect to the micelles, an efficient asymmetry induction is again observed, transmitted from the chiral polar head to the porphyrin oligomers included in the micelle, through the polar heads and the hydrocarbon chains of the surfactants. Chirality (physics) ; Porphyrin ; Supramolecular chirality ; Micelle ; Supramolecular chemistry ; Pulmonary surfactant ; Residue (chemistry) Porphyrin and Phthalocyanine Chemistry ; Synthesis and Properties of Aromatic Compounds ; Supramolecular Self-Assembly in Materials
Authors: Kunio Yamato | Takuya Kanetomo | Masaya Enomoto
Source: ACS Omega (article, 2025-01-16)
Field: Chemistry — Inorganic Chemistry

Metal-Dilution Effect on Spin Transition Behavior of Solvated/Desolvated Hydrogen-Bonded Cobalt(II)-Organic Frameworks Terpyridine-based cobalt(II) complex, [Co<sup>II</sup>(HL)<sub>2</sub>] (<b>1</b>; H<sub>2</sub>L = 2,2':6',2″-terpyridine-5,5″-diyl dicarboxylic acid), forms a hydrogen-bonded diamond framework with solvent absorption and desorption capabilities. The desolvated form (<b>1</b>·desolv) exhibits spin transition (ST) behavior accompanied by thermal hysteresis. To investigate the effect of metal-dilution, an Fe<sup>2+</sup> center, which has a low-spin state (<i>S</i> = 0) and coordinates to two terpyridine moieties, was introduced. The resulting complexes, [Co<sup>II</sup> <sub><i>x</i></sub> Fe<sup>II</sup> <sub>1-<i>x</i></sub> (HL)<sub>2</sub>], where <i>x</i> = 0.88 (<b>2</b>), 0.55 (<b>3</b>), and 0 (<b>4</b>), demonstrated a significant influence of metal-dilution on the desolvated forms, but not on the solvated forms. Namely, the spin state is more strongly affected by the presence of solvent than by metal-dilution. However, in the absence of solvent, the Fe<sup>2+</sup> ratio significantly impacts the ST behavior. Cobalt ; Dilution ; Transition metal ; Hydrogen ; Spin (aerodynamics) ; Inorganic chemistry ; Chemistry ; Metal ; Materials science ; Thermodynamics ; Metallurgy ; Physics ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes
Authors: Junaid Khan | Ahsan Uddin Ahmed | Abdullah A. Al‐Kahtani
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Superior electrochemical performances of highly porous bismuth oxyhalide/lemon peel derived activated carbon electrode materials for solid state asymmetric and symmetric supercapattery devices The escalating global energy consumption, driven by dwindling fossil fuel reserves and rapid industrial expansion, necessitates the urgent development of alternative renewable energy solutions. Within this context, hybrid electrochemical energy storage (EES) systems, particularly the supercapattery, have emerged as a highly promising technology. This device amalgamates the high energy density of batteries with the superior power density and longevity of supercapacitors. This study investigates the electrochemical characteristics of bismuth oxyhalide (BiOX, where X = Br, Cl, I) nanocomposites with lemon peel-derived activated carbon (LPAC)-designated as BBAC, BCAC, and BIAC-for application in solid-state supercapatteries. These composites were synthesized <i>via</i> a straightforward ultrasonication technique. Comprehensive structural, vibrational, morphological, and elemental analyses confirm the successful anchoring of phase-pure BiOX nanostructures onto the LPAC matrix. The resultant materials exhibit a highly porous, sheet-like morphology, which facilitates enhanced electrolyte ion accessibility and charge transfer kinetics. Electrochemically, the BBAC, BCAC, and BIAC electrodes demonstrated exceptional specific capacities of 1575.15 C g<sup>-1</sup>, 1228 C g<sup>-1</sup>, and 905.37 C g<sup>-1</sup>, respectively, at a current density of 1 A g<sup>-1</sup>, significantly surpassing the capacities of the pristine components. This performance enhancement is attributed to a synergistic charge storage mechanism, combining the battery-type faradaic reactions of BiOX with the capacitive, double-layer behavior of LPAC. A fabricated symmetric solid-state supercapattery (SSC) with a BBAC‖BBAC configuration delivered a remarkable energy density of 172.06 Wh kg<sup>-1</sup>, vastly outperforming its asymmetric BBAC‖LPAC (ASC) counterpart (47.1 Wh kg<sup>-1</sup>). In practical demonstrations, the SSC device powered a 2 V red LED for 555 seconds and a 3.7 V electric motor fan for 122 seconds, markedly outperforming the ASC device. These findings collectively establish the BBAC nanocomposite as a premier electrode candidate for high-performance, symmetric solid-state supercapattery devices. Electrochemistry ; Electrolyte ; Power density ; Electrode ; Supercapacitor ; Energy storage ; Activated carbon ; Bismuth Supercapacitor Materials and Fabrication ; Layered Double Hydroxides Synthesis and Applications ; Advancements in Battery Materials
Authors: Congzhan Liu | Yingzi Li | Xiaohua Liu
Source: Frontiers in Bioengineering and Biotechnology (review, 2025-05-29)
Field: Materials Science — Materials Chemistry

Carbon dots-based drug delivery for bone regeneration Carbon dots (CDs) are a class of nanobiomaterials with significant potential in bone regeneration. Their excellent biocompatibility, tunable fluorescence, high stability, low toxicity, and abundant functional groups make CDs promising candidates for efficient drug delivery and bone tissue regeneration. CDs contribute to targeted drug release, enhance osteogenic differentiation, and interact with cellular components to facilitate bone formation. Recent research highlights the roles of CDs in scaffold-based approaches, offering controlled drug delivery and real-time bioimaging capabilities. This review provides a comprehensive overview of CDs in bone regeneration, with a focus on their synthesis, functionalization, and biomedical applications. It begins by exploring CD synthesis methods, physicochemical properties, and mechanisms of action. Next, it discusses CD-based drug delivery systems and their applications in bone regeneration. Finally, the review highlights the challenges and future perspectives in optimizing CDs for enhanced therapeutic outcomes. Drug delivery ; Biocompatibility ; Regeneration (biology) ; Nanotechnology ; Drug ; Scaffold ; Bone tissue ; Surface modification ; Materials science ; Biomedical engineering ; Chemistry ; Pharmacology ; Medicine ; Cell biology ; Biology Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Graphene and Nanomaterials Applications
Authors: Michaël Hafner | Francesco Carraro | Behnaz Abbasgholi‐NA | Simone Dal Zilio | Lingcong Ge | Michael R. Reithofer | Efwita Astria | Laura Villanova | Heinz Amenitsch | Christian J. Doonan | Paolo Falcaro
Source: ChemRxiv (preprint, 2025-05-05)
Field: Materials Science — Polymers and Plastics

4D Mapping of ZIF Biocomposites for High Protein Loading and Tunable Release Profiles Metal-organic framework (MOF) biocomposites consist of MOF matrices into which biomacromolecules (e.g. proteins/enzymes) are immobilized for applications in drug delivery and biocatalysis. Zeolitic Imidazolate Frameworks (ZIFs) based on Zn2+ and 2-methylimidazole are the most studied MOFs for protein encapsulation. We systematically investigate how varying the Zn2+:2-methylimidazole:protein ratio, total precursor concentration, and washing procedure yields distinct Zeolitic Imidazolate Framework (ZIF) phases (ZIF-C, sod, dia) and amorphous forms. We find that each phase strongly influences crucial properties, including encapsulation efficiency (EE%), loading capacity (LC%), and release kinetics. Notably, we achieve unprecedented LC values (up to ~85%), ensuring a minimal carrier fraction while enabling high protein content. Using bovine serum albumin (BSA) as a model protein, we establish the relationships between precursors, crystallographic phase, EE%, LC%, and release profiles. We further encapsulate α-1-antitrypsin (AAT), a protein-based biotherapeutic, in ZIF-C, sod, and dia, verifying retained inhibitor activity upon release. Moreover, we demonstrate that blending rapid-releasing phases (sod) with slower ones (dia) enables multi-step release profiles, which are highly desirable for controlled drug delivery. These results highlight the pivotal role of systematic phase control to tune protein loading and release, offering a solid foundation for the rational design of ZIF-based biocomposites in advanced biomedical applications. Zeolitic imidazolate framework ; Imidazolate ; Bovine serum albumin ; Drug delivery ; Chemistry ; Kinetics ; Chemical engineering ; Metal-organic framework ; Materials science ; Chromatography ; Nanotechnology ; Organic chemistry ; Adsorption Dendrimers and Hyperbranched Polymers ; Metal-Organic Frameworks: Synthesis and Applications ; Peptidase Inhibition and Analysis
Authors: Li Li | Xiaolin Yao | Guoliang Li | Qianqian Guo | Juan Yue | Wenguang Liu | Yingying Fang | Adam C. Midgley | Mouming Zhao | Katsuyoshi Nishinari
Source: Materials Today Bio (review, 2025-02-08)
Field: Materials Science — Biomaterials

Recent progress of artificial cells in structure design, functionality and the prospects in food biotechnology Artificial cells have bridged the gap between non-living systems and biological cells. In recent years, artificial cells designed to simulate cellular structure and function have garnered significant attention. These artificial cells demonstrate vast potential for advancements in various biomedical areas, including simulating cell structure and function, creating innovative biosensors, facilitating bioactives transport, enabling micro and nanoreactors, and improving the targeted therapy for chronic foodborne diseases. In the interdisciplinary field of artificial cell construction, based on their constituent components, these systems can be categorized into lipid/polymer vesicles, coacervate, colloidosome, and metal-organic framework (MOF) artificial cells. They are anticipated to significantly enhance advancements in food science, particularly in cellular structure optimization, precise nutrition delivery, targeted nutrient release, and rapid detection methods. Consequently, this paper will comprehensively cover the historical background, fabrication techniques, and structural characteristics of artificial cells. From a functional design perspective, this review examines the growth and division mechanisms, energy production processes, encapsulation and reaction vessels, carriers, and information exchange systems of artificial cells. Ultimately, it provides a comprehensive evaluation of the safety of artificial cells from both biological and environmental viewpoints, to introduce and expand the application scenarios of this innovative biotechnology in food science. Biotechnology ; Biochemical engineering ; Biology ; Nanotechnology ; Engineering ; Materials science Supramolecular Self-Assembly in Materials ; Innovative Microfluidic and Catalytic Techniques Innovation ; RNA Interference and Gene Delivery
Authors: Xinyue Guo | Yali Tang | Lixin Lu | Xiaolin Qiu | Liao Pan
Source: Journal of Applied Polymer Science (article, 2025-01-06)
Field: Materials Science — Materials Chemistry

A Gallic Acid–Acrylic Acid Graft Copolymer With High Oxygen Absorption Properties ABSTRACT Gallic acid (GA), a potential deoxidizer utilized in food packaging, exhibits a robust oxygen‐absorbing effect, yet suffers from poor stability. When integrated into polymers, its oxygen‐absorbing properties undergo a significant decline. This research is focused on graft copolymerizing GA with acrylic acid (AA) to create a water‐absorbing resin (GA‐PAA) that boasts high‐oxygen‐absorbing capabilities. This minimizes GA loss during production and eliminates the need for an alkaline environment for oxygen absorption. The single‐variable method is being employed to investigate the impact of synthesis conditions on GA‐PAA's performance. Initial findings indicate optimal performance with synthesis mass ratios of 7% GA, 0.6% initiator, and 0.2% cross‐linking agent, along with an 80% degree of neutralization and a reaction temperature of 80°C. The GA‐PAA is characterized as highly absorbent for both oxygen and water, confirming the successful grafting of GA. Well‐synthesized resins exhibit a water absorption capacity of 452.2 g/g and an oxygen scavenging of 105.3 mL/g before hydration. Posthydration, oxygen scavenging displays a pattern of an initial sudden decrease, followed by a gradual increase, dependent on the amount of water added. These findings suggest that grafting AA with GA enhances GA's stability during synthesis, enabling the production of efficient oxygen‐scavenging materials. Copolymer ; Gallic acid ; Acrylic acid ; Oxygen ; Absorption (acoustics) ; Polymer chemistry ; Materials science ; Chemical engineering ; Chemistry ; Organic chemistry ; Polymer ; Composite material ; Antioxidant Advanced Nanomaterials in Catalysis ; Advanced Polymer Synthesis and Characterization ; Conducting polymers and applications
Authors: Mikhail N. Anisimov | Maksim А. Boichenko | Anton A. Sivachev | A. N. Romanov | Ilya A. Lifshits | Marina Janibekova | Vadim V. Mustyatsa | Julia N. Borzunova | Andrey Yu. Plodukhin | Vitaly V. Shorokhov | В. А. Тафеенко | Иван А. Андреев | Нина К. Ратманова | Sergey S. Zhokhov | Olga I. Kechko | Alexander А. Makarov | Vladimir A. Mitkevich | Ivan A. Vorobjev | Igor V. Trushkov | Оlga А. Ivanova | Nikita B. Gudimchuk
Source: ChemRxiv (preprint, 2025-01-21)
Field: Chemistry — Organic Chemistry

A coumarin-30-based method for identification of tubulin ligands with diverse binding sites Tubulins are among the most successful targets for cancer chemotherapy. However, the emergence of drug resistance stimulates the continuous search for novel chemotherapeutics. Here, we discover that coumarin-30, a widely available laser dye, binds to the colchicine site of tubulin and inhibits microtubule dynamics and cancer cell division at submicromolar concentrations. By combining coumarin-30 as a fluorescent probe with the microscale thermophoresis approach, we develop a versatile assay for detecting tubulin–ligand interactions and simultaneously sorting ligands into binders of the colchicine site versus other protein pockets. The assay’s performance is demonstrated on a wide panel of compounds. Using this methodology, we identify several potent tubulin polymerization inhibitors and determine their binding sites. The results are verified with studies of microtubule dynamics in vitro and the cell cycle in cancer cell culture. Thus, the coumarin-30-based assay is a fast, accurate, and cost-effective method for characterizing tubulin ligands with diverse binding pockets. Coumarin ; Tubulin ; Identification (biology) ; Chemistry ; Computational biology ; Binding site ; Combinatorial chemistry ; Biochemistry ; Microtubule ; Biology ; Cell biology ; Organic chemistry ; Ecology Synthesis and biological activity ; Computational Drug Discovery Methods ; 14-3-3 protein interactions
Authors: Alexander S. Novikov | Kari Rissanen | Rakesh Puttreddy
Source: Crystal Growth & Design (article, 2025-06-13)
Field: Chemistry — Inorganic Chemistry

The Impact of Methyl Substituents on the Ag–<sup>–</sup>O–N<sup>+</sup> Coordination Bond Denticity of Pyridine <i>N</i>-Oxide Oxygen The coordination bond (CB) denticities of the N-oxide oxygen in three methyl-substituted pyridine N-oxides, 2-methyl (1), 4-methyl (2), and 2,6-dimethyl (3), have been investigated across 52 crystal structures comprising 29 different silver(I) complexes formed with seven different Ag(I) salts (AgX, X = TFA, OTf, ClO4, NO3, BF4, PF6, and SbF6). These complexes were crystallized in methanol under three PyNO:silver(I) equivalent ratios (1:1, 1:2, and 2:1). Ligands 1 and 2, each featuring a single methyl group at the ortho or para position relative to the N–O group, exhibit monodentate, bidentate, and tridentate CBs. Ligand 2 even forms tetradentate Ag···O contacts that are shorter than the sum of the van der Waals radii for silver and oxygen (3.24 Å). In contrast, ligand 3, with two ortho-methyl groups adjacent to the N–O group, consistently adopts a bidentate CB mode across all silver(I) salts and PyNO:silver(I) ratios tested, due to steric hindrance that limits access to the N-oxide oxygen. Density functional theory studies were used to study the hybridization characteristics of the N-oxide oxygen and the corresponding Ag–O(N-oxide) interaction energies. Denticity ; Chemistry ; Pyridine-N-oxide ; Pyridine ; Oxide ; Oxygen ; Oxygen atom ; Medicinal chemistry ; Crystallography ; Stereochemistry ; Crystal structure ; Molecule ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Vanadium and Halogenation Chemistry ; Crystal structures of chemical compounds
Authors: Abdellatif Belhadj Mohamed
Source: ECS Journal of Solid State Science and Technology (article, 2025-08-01)
Field: Chemistry — Inorganic Chemistry

Enhanced UV–Visible Optical Response of Cu<sup>2+</sup>-Doped ZnAl<sub>2</sub>O<sub>4</sub> Spinel Thin Films Nano-porous films of Al x ZnO (1−x) Cu (x = 0.0, 0.15, 0.25, 1.1) were synthesized using the monoethylene glycol sol-gel process. This study widely investigates the microstructural, chemical bonding, and optical properties of Al 2 ZnO 4 /CuO thin films. The influence of the synthesis method, CuO doping concentration, and reduced calcination time on the crystal structure and spectroscopic properties of ZnAl 2 O 4 /CuO spinel films was analyzed. X-ray diffraction (XRD) confirmed the formation of a cubic spinel structure (ZnAl 2 O 4 ) with the space group Fd-3m, exhibiting an average crystallite size of approximately 13 nm. Fourier-transform infrared (FTIR) spectroscopy revealed modifications in chemical bonding due to CuO doping, confirming the presence of Al–O, Zn–O, and Zn–O–Al bonds, with additional shifts confirming CuO incorporation. UV-visible spectroscopy indicated a decrease in transmittance and a corresponding decrease in the bandgap with increasing CuO content. XPS was used to investigate the state of the material surface and the elemental composition. FTIR and XPS analyses verified Cu 2+ incorporation and associated changes in chemical bonding. UV–Vis spectroscopy revealed a progressive bandgap narrowing and reduced transmittance with increasing CuO content, enabling optical tunability. These findings highlight the potential applications of ZnAl 2 O 4 @CuO films in optoelectronics and sensor technologies, emphasizing CuO’s role as a significant dopant. Materials science ; Spinel ; Doping ; Optoelectronics ; Thin film ; Visible spectrum ; Nanotechnology ; Metallurgy Pigment Synthesis and Properties ; ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors
Authors: Bipin Khanal | Mark Aldren M. Feliciano | Brian Gold
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Accessing trifluoromethylated SuFEx-able pyrazole <i>via</i> distortion-accelerated 1,3-dipolar cycloadditions Fluorinated pyrazoles are valuable scaffolds with wide-ranging applications in medicinal chemistry, agrochemistry and materials science. We report the 1,3-dipolar cycloaddition of 2,2,2-trifluorodiazoethane and 1-bromoethene-1-sulfonyl fluoride for the concise synthesis of 5-(trifluoromethyl)-1<i>H</i>-pyrazole-3-sulfonyl fluoride. Computational analysis revealed that lowered distortion energies account for increased reactivity relative to other stabilized diazo compounds. The resulting trifluoromethylated pyrazole contains a SuFEx-able click handle, enabling orthogonal diversification pathways for diversity-oriented clicking. Together, these features support rapid functionalization and efficient access to structurally diverse analogs, offering a versatile platform for expansion of chemical space geared towards the development of bioactive molecules. Cycloaddition ; Diazo ; Pyrazole ; Chemical space ; Reactivity (psychology) ; Surface modification Click Chemistry and Applications ; Fluorine in Organic Chemistry ; Cyclopropane Reaction Mechanisms