jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Qingbin Zeng | Quer Yue | Ming Zhang | Rui Zhou | Zhen Wang | Zhenqi Xiao | Yaping Yuan | Xiuchao Zhao | Weiping Jiang | Lei Zhang | Yuqi Yang | Minghui Yang | Haidong Li | Louis‐S. Bouchard | Qianni Guo | Xin Zhou
Source: Nature Communications (article, 2025-07-24)
Field: Chemistry — Spectroscopy

Multivariate metal-organic frameworks enable chemical shift-encoded MRI with femtomolar sensitivity for biological systems Fluorescent molecules with specific target moieties are essential for histopathological analysis, but their limited tissue penetration depth makes in vivo, in situ color encoding analysis challenging. Magnetic resonance imaging (MRI) offers deep tissue penetration. When combined with chemical shift-encoded MRI reporters, it enables in vivo chemical shift encoding for biotarget imaging and analysis. These reporters require both strong signal intensity and large chemical shift window. However, conventional proton MRI reporters, with low sensitivity and a small chemical shift window, limit their in vivo applications. Here, we describe a chemical shift-encoded hyperpolarized <sup>129</sup>Xe MRI reporter based on the multivariate metal-organic framework, NiZn-ZIF-8, to overcome these challenges. The proposed NiZn-ZIF-8 gives distinct chemical shifts for dissolved and entrapped <sup>129</sup>Xe without signal interference, enhancing the <sup>129</sup>Xe NMR signal by 210 times compared to dissolved <sup>129</sup>Xe in water and biological media. This enables detection threshold at ≈ 4 fM concentrations, setting a record for the lowest concentration of xenon hosts detected in nanomaterials. Additionally, NiZn-ZIF-8 exhibits good in vivo MRI performance, allowing xenon encoding and distinction in rat lungs. NiZn-ZIF-8 represents a versatile and powerful platform for advanced molecular imaging and in vivo biomedical diagnostics. Sensitivity (control systems) ; Multivariate statistics ; Metal-organic framework ; Computer science ; Chemistry ; Engineering ; Machine learning ; Adsorption ; Physical chemistry Advanced NMR Techniques and Applications ; Lanthanide and Transition Metal Complexes ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Wei Huang | Hong Zhong | Junyue Lin | Xiaodan Li | Jie Mao | Hong‐Liang Dai | Yuntong Li | Shengchang Xiang
Source: Molecules (article, 2025-01-22)
Field: Materials Science — Materials Chemistry

Imidazolium-Functionalized Ionic Porous Organic Polymer for Efficient Removal of Oxo-Anions Pollutants from Water The development of highly efficacious materials for the removal of toxic heavy metal-based oxo-anions is of utmost importance. Herein, an ionic porous organic polymer (designated as HB-IPOP) was synthesized through a quaternization reaction between hexa(imidazole-1-yl)benzene and 5,5'-Bis(bromomethyl)-2,2'-bipyridine. HB-IPOP exhibited high saturation uptake capacities, specifically 292 mg·g<sup>-1</sup> for Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> and 531 mg·g<sup>-1</sup> for ReO<sub>4</sub><sup>-</sup>, and demonstrated exceptional selectivity for both Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> and ReO<sub>4</sub><sup>-</sup>. Additionally, HB-IPOP demonstrates high recyclability, allowing its reuse over at least five cycles. DFT calculations confirmed that the superior interaction sites and binding energies of HB-IPOP with Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> and ReO<sub>4</sub><sup>-</sup> outperform the affinities of other competing anions. This theoretical validation aligns with the experimentally observed high capacity and selectivity of HB-IPOP for these oxo-anions. Hence, HB-IPOP emerges as a promising candidate to replace current adsorbent materials in the effective removal of Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> and TcO<sub>4</sub><sup>-</sup> anions from water. Chemistry ; Selectivity ; Imidazole ; Ionic bonding ; Polymer ; Benzene ; Adsorption ; Ionic liquid ; HEXA ; Inorganic chemistry ; Nuclear chemistry ; Ion ; Organic chemistry ; Medicinal chemistry ; Catalysis Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Chemical Synthesis and Characterization
Authors: Haiyan Huang | Dongyang Fan | Dong Wang | Ting Han | Ben Zhong Tang
Source: Polymer Chemistry (article, 2025-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Synthesis and applications of conjugated main-chain charged polyelectrolytes The synthetic methods and applications of conjugated main-chain charged polyelectrolytes (CMCPs) with different cationic structures are summarized in this review to facilitate the development of more diversified CMCPs with advanced functionalities. Polyelectrolyte ; Conjugated system ; Chain (unit) ; Chemistry ; Polymer chemistry ; Combinatorial chemistry ; Nanotechnology ; Materials science ; Polymer ; Organic chemistry ; Physics Electrostatics and Colloid Interactions ; Conducting polymers and applications
Authors: Tong Chang | Ruixue Deng | Jiaxin Xie | Jih‐Luh Tang | Wenjia Gu | Zimin Peng | Suyao Liu
Source: Molecules (article, 2025-08-08)
Field: Chemistry — Inorganic Chemistry

Liquid-Mediated Si-OH Healing of ZSM-22 Zeolites for Improved Performance in N-Decane Hydroisomerization The abundant Si-OH groups serving as the defect sites in the ZSM-22 zeolite framework are not only closely associated with physicochemical properties and catalytic performance but are also the primary sites for attack by water molecules, thereby restricting applications involving or producing water. In the present study, a liquid-mediated healing process was used to convert the Si-OH groups in ZSM-22 zeolite into Si-O-Si bonds. The systematic investigation of the treatment solution's composition and the hydrothermal conditions revealed that the crystallinity of ZSM-22 zeolite can be effectively enhanced following optimal healing treatment. Furthermore, the healed ZSM-22 zeolite exhibited enhanced ordering degree and pore connectivity without significant changes to the Si/Al and morphology. Moreover, the decline in Si-OH groups reduced the Lewis acid sites without altering the Brønsted acidity, which led to a slight decrease in the dispersion of Pt particles. In n-decane hydroisomerization, compared to the parent ZSM-22 zeolite catalyst, the healed catalyst demonstrates higher reactant conversion and increased isomer yield, attributing to its enhanced confinement within the micropore voids, which leads to a reduced yield of multi-branched isomers susceptible to cracking. This study presents a potential application of ZSM-22 zeolite in hydroisomerization for complex and challenging feedstocks. Zeolite ; Microporous material ; Crystallinity ; Catalysis ; Decane ; ZSM-5 ; Yield (engineering) ; Chemical engineering ; Lewis acids and bases ; Materials science ; Dispersion (optics) ; Chemistry ; Hydrothermal circulation ; Organic chemistry ; Crystallography ; Composite material Zeolite Catalysis and Synthesis ; Catalysis and Hydrodesulfurization Studies ; Mesoporous Materials and Catalysis
Authors: Rinta Kusumawati | Syamdidi | Akbar Hanif Dawam Abdullah | Rossy Choerun Nissa | Bonita Firdiana | Rini Handayani | Ifah Munifah | Fera Roswita Dewi | Jamal Basmal | Singgih Wibowo
Source: Science & Technology Indonesia (article, 2025-01-01)
Field: Materials Science — Biomaterials

Physical Properties of Biodegradable Chitosan-Cassava Starch Based Bioplastic Film Mechanics Petroleum-derived plastics are widely used but pollute the environment significantly. The development of biodegradable plastics is urgently needed to be replaced. The mechanism for making bioplastic films from cassava starch-chitosan/glycerol uses a double-screw extruder process. The film took into account the multi-hydroxyl capacity of starch by combining glycerol (in a ratio of 3:1 w/w) and chitosan (at concentrations of 0.5, 1.0, and 1.5% (w/w). The impact of chitosan involvement on the characteristics of the bioplastic material was studied, including physical, thermal, mechanical, and biodegradability properties. The findings showed that using chitosan as a filler in cassava starch bioplastics resulted in bioplastic films with high compressive capacity and water resistance. The resulting biopolymer’s contact angle was increased by including C-O functional groups in the molecule, as evidenced at a wavelength of 1028 cm-1 of the FTIR spectra. The contact angle was increased from theta = 65.3059 ± 2.7936◦ to theta = 68.6047 ± 3.2391◦. An increase in tensile strength was also observed, indicating increased stiffness compared to chitosan-free bioplastics. The best bioplastic blend was the formulation of cassava starch and glycerol containing 0.5% chitosan. Bioplastic has physical properties of density 0.8625 ± 0.0277 g/mL; contact angle 68.6046 ± 3.2391◦; water uptake 11.0660 ± 0.3709%; tensile strength 2.0181 ± 0.0594 MPa; elongation 54.2243 ± 3.2623%; thermal 137.5◦C; moisture content 4.9464 ± 0.1172%; and the fastest biodegradation rate. The bioplastic synthesized in this study is readily biodegradable in the natural environment, making it highly sustainable and more environmentally friendly, and it can be a viable substitute to reduce the use of petroleum-based bioplastic. Bioplastic ; Chitosan ; Starch ; Materials science ; Polymer science ; Composite material ; Engineering ; Food science ; Chemical engineering ; Chemistry ; Waste management Nanocomposite Films for Food Packaging
Authors: Lukáš Zdražil | Alejandro Cadranel | Giorgio Zoppellaro | Ayse Günay‐Gürer | Zdeňěk Baďura | David Panáček | Hana Kmentová | Camila Otero | Štěpán Kment | María Ana Huergo | Emiliano Fonda | Radek Zbořil | Dirk M. Guldi
Source: Nature Communications (article, 2025-12-07)
Field: Materials Science — Materials Chemistry

Enzyme-inspired single-atom photocatalysis for oxygen reduction to hydrogen peroxide Photocatalysis presents a promising route for generating sustainable, high-energy-density fuels. However, conventional photocatalysts based on rigid binary metal compounds face significant limitations, including fixed band gaps, rapid charge recombination, and non-specific reaction pathways - ultimately leading to limited selectivity and yield. Critically, they lack the site-specific selectivity characteristic of enzymatic systems, a feature essential for achieving high efficiency, control, and precision. Inspired by cytochrome c oxidase, we report the development of Cu-single-atom-enhanced carbon dots as the enzymatic-like photocatalyst. By mimicking enzyme´s site-specific electron transfer cascade, these carbon dots enable the selective photocatalytic reduction of oxygen to hydrogen peroxide under ambient conditions. This study introduces a strategy for translating enzymatic precision into photocatalytic materials design, bridging molecular and materials catalysis for sustainable energy and chemical transformations. Photocatalysis ; Catalysis ; Hydrogen peroxide ; Selectivity ; Carbon fibers ; Redox ; Hydrogen Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Carbon and Quantum Dots Applications
Authors: Elisavet Tatsi | Venanzio Raglione | Gaia Roberta Ragno | Stefano Turri | Giuseppe Mattioli | Francesco Porcelli | Daniela Caschera | Chiara Botta | Gloria Zanotti | Gianmarco Griffini
Source: Journal of Materials Chemistry C (article, 2025-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Luminescent solar concentrators based on environmentally friendly tripodal D–(pi–A)<sub>3</sub> triarylamine luminophores Luminescent solar concentrators (LSCs) offer a promising approach for efficient solar light harvesting and energy conversion, while featuring aesthetic qualities that make them particularly interesting for integration in the built environment. Environmentally friendly ; Materials science ; Luminescence ; Optoelectronics ; Energy conversion efficiency Photochemistry and Electron Transfer Studies ; Porphyrin and Phthalocyanine Chemistry ; Luminescence and Fluorescent Materials
Authors: Nagireddy Poluri | Christopher R. Gough | Joseph Perrotta | José Ricardo Pinto | Michael B. Cohen | Steven Sanderlin | Christopher Velardo | Anthony Barca | Xiao Hu
Source: International Journal of Molecular Sciences (article, 2025-05-09)
Field: Materials Science — Biomaterials

Silk-Soy Alloy Materials: Influence of Silk Types (Mori, Thai, Muga, Tussah, and Eri) on the Structure, Properties, and Functionality of Insect–Plant Protein Blends (II) Natural proteins present a sustainable and biocompatible alternative to conventional fossil fuel-derived plastics, with versatile applications in fields ranging from medicine to food packaging. Extending our previous research on silk-corn zein composites, this study utilizes soy protein-another plant protein extensively employed within biomedical applications-in conjunction with silk fibroin proteins extracted from a variety of domestic (Mori and Thai) and wild (Muga, Tussah, and Eri) silkworm species. By combining these proteins in varying ratios (0%, 10%, 25%, 50%, 75%, 90%, and 100%), silk-soy films were successfully fabricated with high miscibility. The structural and thermal stability of these films was confirmed through various characterization techniques, including Fourier transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), and scanning electron microscopy (SEM). Structural refinements were then achieved through post-water annealing treatments. After annealing, it was observed that when soy protein was introduced into both types of silk, the silks exhibited a greater amount of intermolecular and intramolecular β-sheet content. This phenomenon can be attributed to soy's intrinsic ability to self-assemble into β-sheets through electrostatic and hydrophobic interactions, which also improved the overall thermal stability and morphology of the composite films. The unique self-assembling properties of soy and its ability to promote β-sheet formation facilitate the customization of the silk source and the soy-to-silk ratio. This adaptability establishes protein-based thin films as a versatile and sustainable option for diverse applications in fields such as medicine, tissue engineering, food packaging, and beyond. Soy protein ; SILK ; Fibroin ; Differential scanning calorimetry ; Miscibility ; Materials science ; Fourier transform infrared spectroscopy ; Thermal stability ; Chemical engineering ; Plant protein ; Chemistry ; Composite material ; Food science ; Polymer ; Organic chemistry Silk-based biomaterials and applications ; Insect Utilization and Effects ; Silkworms and Sericulture Research
Authors: Steven William Rutherford
Source: ChemRxiv (preprint, 2025-06-19)
Field: Chemistry — Inorganic Chemistry

Evaluation of Hydrophobic, Hydrophilic and Water Adsorption Properties of Microporous Metal-Organic Framework Materials by Unified Isotherm Analysis Hydrophobic and hydrophilic phenomena displayed by microporous materials are crucial to a wide range of biological and energy storage technologies and are foundational to addressing the water-energy nexus. However, advancement of fundamental understanding is impeded by the failure of classical analyses to identify mechanisms of water interaction, connect fundamental isotherm types, and provide benchmarks for assessment that are not only defined on a continuous scale but are also capable of prediction of hydrophobic conditions. This substantial deficiency is mitigated by a novel definition of hydrophobicity that is proposed herein. It is coherently coupled with unified isotherm analysis which connects a wide array of rigorous isotherm types with transitioning behavior and distinct forms of hydrophobicity. Application to microporous Metal-Organic Framework (MOF) materials that display challenging stepwise Type V isotherm, reveals the utility of Ising-Model-Modified-Kelvin-Analysis (IMMKA). Nanocapillarity and nanowetting components embedded in the analysis are characterized by simple, rigorous, analytic forms that allow verification of widely accepted protocols and “rules of thumb” for prediction of micropore filling pressures and mechanisms of filling. The novel deliverables of this study broadly offer means to successfully capture interactions that underpin hydrophobic behavior and discriminate foundational features of water in extreme confinement. Microporous material ; Metal-organic framework ; Hydrophobic effect ; Nexus (standard) ; Adsorption ; Materials science ; Computer science ; Nanotechnology ; Biological system ; Chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Enhanced Oil Recovery Techniques ; Hydrocarbon exploration and reservoir analysis
Authors: M. Nicolas | Niklas Gaelings | Jan Wiesenthal | William Graf von Westarp | Benjamin Pehlivanlar | Stefan Pischinger | Andreas Jupke | Jürgen Klankermayer | Dörte Rother
Source: ChemCatChem (article, 2025-01-17)
Field: Chemistry — Organic Chemistry

Combination of Bio‐ and Organometallic Catalysis for the Synthesis of Dioxolanes in Organic Solvents Abstract In the catalytic conversion of renewable raw materials, it is essential to adapt the reaction media to match the complexity of substrates. Recently, integrated bio‐ and organometallic catalysis processes have emerged; however, only a few operate in purely organic solvents, which would be advantageous for more energy‐efficient processes. In this study, we present a process using one enzymatic step and two organometallic steps to produce the cyclic acetals 4,5‐dipropyl‐1,3‐dioxolane and 4,5‐dibutyl‐1,3‐dioxolane in a single organic solvent. The enzymatic step, in which a lyase is used, starts from the aldehyde, butanal orpentanal, and forms the 2‐hydroxy ketones butyroin or valeroin, respectively. Subsequently, two organometallic steps were carried out sequentially in one reaction vessel. In a first step, the 2‐hydroxy ketones are hydrogenated to 4,5‐octanediol and 5,6‐decanediol and in the second step the dioxolanes are formed by using hydrogen and carbon dioxide. Either formic acid or polyoxymethylene was used as an alternative carbon source to CO 2 , which allowed considerable raw material flexibility. Since these dioxolanes are being investigated as additives in biofuel blends, the derived cetane number of the synthesized compounds was measured in addition to the viscosity and density. The cetane numbers determined suggest that the produced dioxolanes could be used as additives in fuel blends. Dioxolane ; Catalysis ; Chemistry ; Organometallic chemistry ; Organic chemistry ; Organic synthesis ; Biocatalysis ; Group 2 organometallic chemistry ; Combinatorial chemistry ; Reaction mechanism ; Molecule Chemical Synthesis and Reactions
Authors: Perumal Vivekanandan | Daniel Aroquiaraj A | Satheeshkumar K. S | Bouzid Gassoumi | Francisxavier Paularokiadoss | Sahbi Ayachi
Source: Vietnam Journal of Chemistry (article, 2025-04-29)
Field: Chemistry — Organic Chemistry

Synthesis, characterization, and in‐depth molecular docking studies of 2‐naphthol derivatives with <i>Escherichia coli</i> receptors, coupled with comprehensive evaluation of antibacterial and antioxidant activities Abstract Antibiotic resistance and oxidative stress represent two major public health challenges of the 21st century, with their interplay contributing to the emergence of drug‐resistant bacterial strains. Naphthol derivatives have attracted significant attention due to their dual antibiotic and antioxidant properties. In this study, we have synthesized two 2‐naphthol derivatives, NHNP‐NMA and 4Cl‐HNP‐NMA, by reacting substituted benzaldehydes with N ‐methylacetamide under solvent‐free conditions, catalyzed by trichloroacetic acid or montmorillonite K10 clay. The yields of the synthesized compounds were 82% for NHNP‐NMA and 79% for 4Cl‐HNP‐NMA. The compounds have been characterized through UV–visible, ¹H‐NMR, FT‐IR, and mass spectral techniques, and their molecular structures were optimized using DFT/B3LYP calculations. Further computational analyses such as frontier molecular orbital (FMO) evaluation, Mulliken charge distribution, molecular electrostatic potential (MEP) mapping, and theoretical UV–visible along with vibrational spectral analyses were carried out. For NHNP‐NMA, the HOMO energy was computed to be −6.01 eV and the LUMO energy to be −1.43 eV, whereas 4Cl‐HNP‐NMA displayed a HOMO energy of −6.14 eV and a LUMO of −1.56 eV. Although the chlorine substitution lowered both the HOMO and LUMO energies, both compounds exhibited an identical bandgap of 4.58 eV. Docking simulations indicated potential activity against Escherichia coli , which was corroborated by in vitro experiments. The antioxidant activity of both compounds was evaluated using the DPPH radical scavenging assay, showing significant results for both derivatives. Escherichia coli ; Docking (animal) ; Chemistry ; Antioxidant ; Combinatorial chemistry ; Antibacterial activity ; Biochemistry ; Biology ; Bacteria ; Medicine Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis of Indole Derivatives
Authors: Yuma Sasaki | Yuichiro Nishizawa | Takuma Kureha | Daisuke Suzuki
Source: Chemical Communications (review, 2025-01-01)
Field: Materials Science — Biomaterials

Nano/microparticle-based tough and recyclable polymers toward a sustainable society By virtue of their unique properties, polymer nano/microparticles constitute important building blocks for the construction of functional nanomaterials. Although intense research efforts in this field have laid the foundation for the applications of polymer nano/microparticle-based latex films, cutting-edge innovations in the recycling of polymer materials are still required for the realization of a sustainable society. This feature article reviews our recent attempts to develop the applications of polymer nano/microparticles in the context of a circular society on the basis of the precise synthesis of single nano/microparticles and multiscale structural analysis. Microparticle ; Nano- ; Nanomaterials ; Polymer ; Nanotechnology ; Materials science ; Chemical engineering ; Composite material ; Engineering biodegradable polymer synthesis and properties ; Polymer composites and self-healing ; Microplastics and Plastic Pollution
Authors: Sichao Tian | Zhanglu Hu | Weidong Zhang
Source: Chinese Herbal Medicines (article, 2025-01-27)
Field: Materials Science — Materials Chemistry

Modernization of charcoal drugs: Integrating research paradigms of carbon dots to gain new perspectives With the modernization drive of traditional Chinese medicine (TCM), this perspective innovatively proposes integrating carbon dot research paradigms to facilitate the modernization of charcoal drugs in TCM. The research focuses on five core areas: analyzing and validating charcoal drugs components pharmacologically, exploring modern preparation methods, establishing a quality evaluation system, fixing preparation process parameters, and probing into the material basis. These steps aim to deepen the scientific understanding of the material basis of charcoal drugs, optimize its preparation process, and establish a comprehensive quality control system. This work provides a theoretical foundation and experimental evidence for the scientific understanding of charcoal drugs, further promoting their modernization and internationalization. Charcoal ; Modernization theory ; Active carbon ; Carbon fibers ; Traditional medicine ; Political science ; Environmental science ; Medicine ; Materials science ; Environmental protection ; Metallurgy ; Composite material Carbon and Quantum Dots Applications ; Heavy Metal Exposure and Toxicity