jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shu Hu | Yang Yang | Dong Meng | Yuzhang Li | Philippe Sautet | Ran Zheng | Rito Yanagi | Xintong Yuan | Bin Liu | Dongfang Cheng | Finn Babbe | Tyler A. Kerr | Xiaohan Ma | Jialu Li | Jinghua Guo | Per‐Anders Glans | Shibo Xi | Bo Wu | Junkai Liu | Yu‐Che Lin | Yu‐Miin Sheu | Yichen Li | Wenxin Yang | Eric Yeh | Joshua Zhexue Huang | Anna Yang | Joshua S. Lee | Yingyin Zhu
Source: Research Square (preprint, 2025-06-27)
Field: Chemistry — Inorganic Chemistry

Flexible π-stacked organic frameworks with dynamic electronic interactions for highly efficient photocatalytic hydrogen evolution Photocatalysis ; Materials science ; Nanotechnology ; Computer science ; Chemical physics ; Distributed computing ; Chemistry ; Catalysis ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Perovskite Materials and Applications ; Advanced Nanomaterials in Catalysis
Authors: Yunhao Li
Source: Highlights in Science Engineering and Technology (article, 2025-07-02)
Field: Materials Science — General Materials Science

Research on the structural design and performance optimization of nanomaterials in materials science and engineering This paper deeply studied the structural design and performance optimization of silver nanoparticles. Through carefully designed experiments and molecular dynamics simulations, the paper revealed the significant effects of different structural properties on their electrical, optical and catalytic properties. In the experimental part, silver nanoparticles of different sizes and shapes were first synthesized and their structural properties were characterized in detail. The results show that smaller silver nanoparticles exhibit higher conductivity, while changes in shape significantly affect the optical absorption properties of the particles, especially in the regulation of the position of the surface plasmon resonance peak. In addition, by adjusting the surface modification of the particles, their activity in catalytic reactions was optimized, among which the efficiency of silver nanoparticles with specific surface modifications in specific catalytic reactions was increased by about 40%. Molecular dynamics simulations further support these experimental findings, showing how subtle changes in particle structure and surface state affect their overall performance. Nanomaterials ; Engineering ethics ; Engineering ; Nanotechnology ; Systems engineering ; Materials science Material Properties and Applications
Authors: Mengyu Wang | Ming Zhang | Zhihan Liang | Min Su
Source: Nanomaterials (article, 2025-09-08)
Field: Materials Science — Biomaterials

Synthesis of MnFe2O4 Nanoparticles and Subsequent Prussian Blue Functionalization for a Novel Composite Photothermal Material MnFe<sub>2</sub>O<sub>4</sub> magnetic nanoparticles have shown broad application prospects in the field of tumor diagnosis and treatment; however, precise particle size regulation within the 100-200 nm range, as well as the synergistic integration of physical and medical functionalities, remains challenging. As a commonly used method for synthesizing MnFe<sub>2</sub>O<sub>4</sub> nanoparticles, the solvothermal method has been proven to enable the regulation of the particle size of products, particularly its ability to utilize the viscosity of solvents as a method for particle size regulation. Therefore, this work investigates the influence of the diethylene glycol (DEG) to ethylene glycol (EG) ratio on particle size regulation in solvothermal synthesis of MnFe<sub>2</sub>O<sub>4</sub> nanoparticles, and constructs MnFe<sub>2</sub>O<sub>4</sub>@PB nanocomposite materials. The results demonstrate that with the DEG ratio increasing from 0 to 80% in a DEG:EG mixed solvent system, the average particle size of MnFe<sub>2</sub>O<sub>4</sub> nanoparticles can be reduced from 266 nm to 105 nm. The MPB4.5 sample (MnFe<sub>2</sub>O<sub>4</sub>:PB molar ratio = 5:4.5 in the MnFe<sub>2</sub>O<sub>4</sub>@PB nanostructure) exhibits an optimal photothermal heating effect and good photothermal stability, demonstrating potential as a photothermal therapeutic agent. The resultant MnFe<sub>2</sub>O<sub>4</sub>@PB system provides a strategy for precise particle size regulation and functional integration for photothermal therapy of tumors with magnetic targeting potential. Photothermal therapy ; Nanoparticle ; Particle size ; Ethylene glycol ; Diethylene glycol ; Nanocomposite ; Solvothermal synthesis ; Particle (ecology) Nanoparticle-Based Drug Delivery ; Magnetic Properties and Synthesis of Ferrites ; Iron oxide chemistry and applications
Authors: Hao Wu | Shilong Wang | Pingping Wu | Hongchao Fan | Yuanhao Liu | Shuyan Liu | Peng Bai | Zifeng Yan | Svetlana Mintova
Source: Inorganic Chemistry Frontiers (article, 2025-10-07)
Field: Chemistry — Inorganic Chemistry

Superior performance of Ga-MFI zeolite with a hierarchical structure and moderate acidity in the catalytic cracking of low-density polyethylene Addressing the global challenge of waste plastic management, catalytic cracking by utilizing zeolite catalysts offers a sustainable approach for converting plastics into valuable products. Zeolite ; Catalysis ; Fluid catalytic cracking ; Polyethylene ; Cracking Zeolite Catalysis and Synthesis ; Fiber-reinforced polymer composites ; Polymer Nanocomposites and Properties
Authors: Mingxing Zhang | Jingui Duan | Yanfei Feng | Junfeng Bai
Source: Nature Communications (article, 2025-11-18)
Field: Chemistry — Inorganic Chemistry

Fully inverse adsorption enables one-step high-purity C2H2 separation from ternary C2 mixtures in a robust porous crystal Direct harvesting of electronic-grade acetylene (C<sub>2</sub>H<sub>2</sub>) from ternary C2 mixtures is a great challenge due to the ubiquitous adsorption preference of conventional porous materials (C<sub>2</sub>H<sub>2</sub> > ethylene (C<sub>2</sub>H<sub>4</sub>) > ethane (C<sub>2</sub>H<sub>6</sub>)). Here, we report a strategy to reverse this selectivity by leveraging ligand functionalization in porous crystals. Through the incorporation of trifluoromethyl/methyl groups into a pyrazole-carboxylate linker, we engineer a series of MOF-5 analogs. The optimal material, NTU-98, fully reverses the adsorption trend of C2 hydrocarbons (C<sub>2</sub>H<sub>6</sub> > C<sub>2</sub>H<sub>4</sub> > C<sub>2</sub>H<sub>2</sub>), enabling direct production of C<sub>2</sub>H<sub>2</sub> with >99.99% purity from ternary feeds at room temperature in one-step. Combined density functional theory calculations and gas-loaded crystallographic analyses unveil the molecular mechanism: methyl groups precisely positioned within the cages enhance host-guest interactions with C<sub>2</sub>H<sub>4</sub> and C<sub>2</sub>H<sub>6</sub>, while suppressing the binding affinity for C<sub>2</sub>H<sub>2</sub>. This work presents a porous crystal for direct C<sub>2</sub>H<sub>2</sub> purification from ternary feeds and a blueprint for designing microporous environments targeting challenging separations. Ternary operation ; Adsorption ; Microporous material ; Acetylene ; Porosity ; Porous medium ; Ethylene ; Selectivity Metal-Organic Frameworks: Synthesis and Applications ; Boron and Carbon Nanomaterials Research ; Covalent Organic Framework Applications
Authors: Maria Cazacu | Madalin Damoc | Alexandru‐Constantin Stoica | Georgiana-Oana Turcan-Trofin | Mihaela Dascălu
Source: Journal of Inorganic and Organometallic Polymers and Materials (article, 2025-05-27)
Field: Chemistry — Inorganic Chemistry

Permethylated Silicon: A Structural Motif with a Critical Role in Shaping the Properties of Organic–Inorganic Compounds Abstract The distinctive features of Si–O and Si–C bonds make the integration of silicon-organic moieties into organic structures significantly influence the architecture and properties of the resulting hybrid materials often confering conformational flexibility, hydrophobicity, surface activity, self-assembly capacity and dual character (amorphous–crystalline, flexible–rigid, mesomorphic). As a result, silicon-based structural units show considerable potential in the design of functional compounds and materials, relevant for fields such as sensor technology, optoelectronics, catalysis, energy storage and even biomedical applications. In the context of recent advances in the synthesis and functionalization of organosilicon compounds, widely reported in the specialized literature, a series of derivatives have been obtained by chemical coupling of siloxane or silane (as a bridge or tail) moieties with triazole, thiadiazole and other functionalized aromatic moieties. Some of these compounds, but also simpler α,ω-bifunctional disiloxanes, have been investigated as ligands for metal ions, leading to the formation of coordination compounds with different dimensionalities (from 0D to 3D), which can outline a distinct class in coordination chemistry. In this paper, such recently obtained representative organosilicon compounds and their metal-containing derivatives are reviewed, highlighting their defining structural and behavioral features. Although the silicon-based moiety is often perceived as chemically inert in these systems, it plays an essential role in controlling the structural and functional properties of the resulting assemblies. Silicon ; Motif (music) ; Chemistry ; Materials science ; Nanotechnology ; Organic chemistry ; Aesthetics Synthesis and characterization of novel inorganic/organometallic compounds ; Silicone and Siloxane Chemistry ; Silicon Nanostructures and Photoluminescence
Authors: Olga A. Mostovaya | Alena A. Vavilova | Asiya F. Gazizova | Ivan I. Stoikov
Source: Molecules (review, 2025-10-28)
Field: Materials Science — Polymers and Plastics

Cyclophane-Based Dendrimers: Today and Tomorrow For decades, dendrimers have attracted the great interest of researchers, and continue to do so to this day. These compounds found a wide variety of applications in such areas as medicine, catalysis, and electronics. However, their synthesis is very expensive, and purification and isolation are difficult. In addition, dendrimers are often highly toxic. Toxic properties are significantly dependent on the generation and terminal group features. For the toxicity, decreasing the modification of dendrimer structure is widely used. This review discusses some examples of constructing dendrimers based on macrocyclic compounds-cyclophanes (pillararenes, resorcinarenes, and (thia)calixarenes). Preparation of these hybrids is not very difficult, and due to the presence of a hydrophobic macrocyclic platform, they acquire a number of practically useful properties that are not available to traditional dendrimers, such as additional opportunities for encapsulating substrates. Moreover, dendrimers acquire amphiphilic and chiral properties. This review is devoted to the features of the synthesis and properties of macrocyclic dendrimers based on cyclophanes. The review also demonstrates the prospects of using the resulting dendrimers for medicine, sensorics, catalysis and alternative energy sources. Dendrimer ; Amphiphile ; Catalysis ; Surface modification Dendrimers and Hyperbranched Polymers ; Supramolecular Chemistry and Complexes ; Synthesis and Properties of Aromatic Compounds
Authors: Brajesh Kumar
Source: Int Jour of Pharmamedix India (article, 2025-02-09)
Field: Materials Science — Biomaterials

SILK- BASED DRUG DELIVERY SYSTEMS Silks are biodegradable, biocompatible, self-assembling proteins that can also be tailored via genetic engineering to contain specific chemical features, offering utility for drug and gene delivery. Silkworm silk has been used in biomedical sutures for decades and has recently achieved Food and Drug Administration approval for expanded biomaterials device utility. With the diversity and control of size, structure and chemistry, modified or recombinant silk proteins can be designed and utilized in various biomedical application, such as for the delivery of bioactive molecules. Silk proteins have been used successfully in the biomedical field as sutures for decades, and also explored as biomaterials for cell culture and tissue engineering,achieving Food and Drug Administration approval for such expanded utility because of their excellent mechanical properties, versatility in processing and biocompatibility.This topic focuses on the biosynthesis and applications of silk- based multi-block copolymer systems and related silk protein drug delivery systems. Drug delivery ; SILK ; Drug ; Medicine ; Computer science ; Nanotechnology ; Pharmacology ; Materials science Silk-based biomaterials and applications ; Phytochemical compounds biological activities ; Silkworms and Sericulture Research
Authors: Maryam Javed | Waqas Akram | Zeeshan Ali | Nabeel Shahzad | Munazza Shahid | Ghayoor Abbas Chotana | Jafar I. Khan | Jie Min | Muhammad Altaf | Christian B. Nielsen | Raja Shahid Ashraf
Source: Journal of Materials Chemistry C (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Molecular engineering, synthesis, and atomistic structure–property relationship of indoloquinoxaline-capped small donors for efficient organic solar cells Three indoloquinoxaline-capped small-molecule donors are designed and synthesized. Integrated experiment-DFT analysis shows efficient electronic, optical, and charge-transfer properties, highlighting their promise for viable organic solar cells. Materials science ; Organic solar cell ; Property (philosophy) ; Nanotechnology ; Chemical physics ; Chemical engineering ; Crystallography ; Computational chemistry ; Polymer ; Chemistry ; Composite material ; Epistemology Synthesis and Biological Evaluation ; Organic Electronics and Photovoltaics ; Molecular Junctions and Nanostructures
Authors: Huijie Wang | Shuang Huan | Zhenyu Chu | Zongyou Yin | Chen Wang
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Tailoring flexibility of nanofluidic membranes for efficient separation of gases with similar kinetic diameters Conventional nanofluidic membranes often exhibit low selectivities for efficient separation of gases with similar kinetic diameters. Soft nanofluidic membranes overcome this challenge through a combination of selective binding sites and tunable pore structures, creating an on-demand separation switch that enables adaptive pore opening for enhanced gas separation. Herein, three different nanofluidic membranes of soft covalent organic frameworks (named S-COF1, S-COF2, and S-COF3) with varied flexibility levels were synthesized for similar-sized gas separation using ethane (C<sub>2</sub>H<sub>6</sub>) and ethylene (C<sub>2</sub>H<sub>4</sub>) as model gases. The flexibility was precisely tuned by introducing varying numbers of functionalized -OH linkers to form intramolecular [-O-H⋯N[double bond, length as m-dash]C] hydrogen bonding. Highly flexible S-COF1 and S-COF2 demonstrated similar pore behavior for C<sub>2</sub>H<sub>4</sub> and C<sub>2</sub>H<sub>6</sub>, resulting in poor separation efficiency. In contrast, S-COF3, with enhanced rigidity due to the addition of the highest amount of -OH linkers, exhibited distinct pore switching from "close" in C<sub>2</sub>H<sub>4</sub> to "open" in C<sub>2</sub>H<sub>6</sub>. This led to a C<sub>2</sub>H<sub>6</sub>/C<sub>2</sub>H<sub>4</sub> selectivity of 18.2, which is superior to that of most of the reported membranes. This work establishes a functionalized -OH linker strategy to precisely tune COF flexibility, revealing its critical role in gas separation and advancing the design of dynamic porous membranes. Membrane ; Gas separation ; Flexibility (engineering) ; Selectivity ; Porosity ; Intramolecular force ; Linker ; Nanofluidics ; Hydrogen Covalent Organic Framework Applications ; Fuel Cells and Related Materials ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: María-Camila Ríos | Alexander Ladino-Bejarano | Jaime Portilla
Source: Chemistry (article, 2025-07-27)
Field: Materials Science — Materials Chemistry

Synthesis and Photophysics of 5-(1-Pyrenyl)-1,2-Azoles Two pyrene derivatives, substituted at position 1 with isoxazole or NH-pyrazole, were synthesized in 85–87% yield starting from 1-acetylpyrene and via the cyclocondensation reaction of a β-enaminone intermediate with hydroxylamine or hydrazine. The photophysics of the two 5-(1-pyrenyl)-1,2-azoles were explored, revealing that only the isoxazole derivative exhibits good emission properties (ϕF ≥ 74%) but without solvatofluorochromism behavior. However, both probes exhibited noticeable photophysics in the aggregated state (in the presence of H2O and/or in the solid state) and through acid–base interactions (using TFA and TBACN), leveraging the basic and acidic character of the analyzed 1,2-azoles, which was also investigated by 1H NMR spectroscopy. Therefore, the selective incorporation of N-heteroaromatic units into the pyrene scaffold effectively modulates the photophysics and environmental sensitivity of the corresponding probes. Chemistry Photochromic and Fluorescence Chemistry ; Photochemistry and Electron Transfer Studies ; Molecular Sensors and Ion Detection
Authors: Asma K. Alshamari | Wael M. Aboulthana | Hayam Mansour | Khadiga M. Abu‐Zied | Odeh A. O. Alshammari | Nesrin M. Morsy | Nuha Othman S. Alsaif | Mona Zaheed Alshammari | Eman S. Nossier | Nasser A. Hassan
Source: International Journal of Molecular Sciences (article, 2025-11-07)
Field: Chemistry — Organic Chemistry

In Vitro Evaluation of Sugar-Conjugated Thienopyrimidinone Derivatives with Possible Neuroprotective and Antioxidant Effects A series of glycosylated thienopyrimidinone derivatives (<b>7a-e</b> and <b>8a-e</b>), previously synthesized through a multi-step sequence involving a Gewald reaction, thiocyanate cyclization, functionalization with chloroacetic acid, and subsequent coupling with aldose sugars (glucose, mannose, galactose, xylose, and arabinose), were subjected to comprehensive biological evaluation. Structural confirmation of all compounds was achieved by spectroscopic and elemental analyses. Among them, compound <b>8e</b> displayed remarkable antioxidant capacity, with radical scavenging activity surpassing standard controls, and demonstrated significant neuroprotective potential through its ability to attenuate oxidative stress, a key driver of neurodegeneration. Furthermore, <b>8e</b> exhibited notable anti-arthritic and anti-diabetic effects, which may indirectly enhance neuroprotection by alleviating systemic inflammation and metabolic dysfunction-recognized risk factors for neurodegenerative disorders. Molecular docking and molecular dynamics studies revealed favorable binding interactions and structural stability of <b>8e</b> with multiple biological targets, supporting its promise as a multifunctional neuroprotective candidate against oxidative stress and neurodegeneration. Neuroprotection ; Antioxidant ; Oxidative stress ; Docking (animal) ; Biological activity ; In vitro ; Thiocyanate Synthesis and biological activity ; Enzyme function and inhibition ; Multicomponent Synthesis of Heterocycles
Authors: Ludovic Belhomme | Manuel Gaudon | Serge Ravaine
Source: The Journal of Physical Chemistry C (article, 2025-05-27)
Field: Materials Science — Polymers and Plastics

Effect of Dissolved O<sub>2</sub> on the Photochromism of Suspended WO<sub>3</sub> Nanoparticles We report the synthesis by a polyol route of close-to-WO3 nanoparticles (NPs), in the sense that the as-prepared NPs have a deficiency in oxygen stoichiometry (a WO3–x formula is therefore more accurate), as a key point in addition to their photochromic properties. Their surface modification with 1-butylphosphonic acid was shown to prevent their hydrolysis when dispersed in water. The aqueous suspensions of the functionalized NPs do not exhibit any photochromism under UV irradiation, unlike those in ethanol, which have a strong and reversible photochromic contrast. This difference has been attributed to the dissolved oxygen content, which is 16.5 times higher in ethanol than in water. This high amount of dissolved oxygen allows ethanol to act not only as an oxidizing agent (in bleaching) but also as a reducing agent (in coloring), whereas the water’s low affinity for oxygen makes it a very poor redox solvent. The effect of oxygen on the photochromism (in terms of characteristic coloring and bleaching times) of the WO3 NPs was further evidenced through the UV irradiation of suspensions in butanone, octanol, and dimethylformamide, all chosen because their dissolved oxygen content is much higher than that of water. Photochromism is all the more rapid (and therefore “effective”) the greater the affinity of the chosen solvents with molecular oxygen. Photochromism ; Nanoparticle ; Materials science ; Chemistry ; Chemical engineering ; Nanotechnology ; Engineering Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors ; Advanced Memory and Neural Computing
Authors: Houda El Karout | Lionel Sanguinet | A. Migalska–Zalas | Ali Jaber | Elias Akoury | B. Sahraoui | Philippe Blanchard | Ali Yassin
Source: Synthetic Metals (article, 2025-07-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tailoring hybridization of the anthracene core in π-extended triarylamine conjugated molecules for nonlinear optical properties: Prominence of the dipole moment Anthracene ; Dipole ; Conjugated system ; Molecule ; Moment (physics) ; Core (optical fiber) ; Chemistry ; Molecular physics ; Nonlinear optical ; Nonlinear system ; Materials science ; Chemical physics ; Computational chemistry ; Photochemistry ; Physics ; Optics ; Organic chemistry ; Quantum mechanics ; Polymer Nonlinear Optical Materials Research ; Porphyrin and Phthalocyanine Chemistry ; Luminescence and Fluorescent Materials
Authors: Eloy Pablo Gómez-Oliveira | Vitor Fernandes de Almeida | Javier Castells-Gil | Herme G. Baldoví | Felipe Gándara | Neyvis Almora-Barrios | Sergio Tatay | Sergio Navalón | Natalia M. Padial | Carlos Martí-Gastaldo
Source: Journal of the American Chemical Society (article, 2025-12-24)
Field: Chemistry — Inorganic Chemistry

Inducing Reactivity by Cluster Strain in Titanium Frameworks Despite their potential to control charge separation and redox activity, deliberate strategies to distort metal-oxo clusters in molecular frameworks remain limited. Here we present a proof-of-concept for cluster strain engineering using the titanium-organic framework MUV-10 as a model. Replacing Ca<sup>2+</sup> with larger alkaline-earth cations (Sr<sup>2+</sup>, Ba<sup>2+</sup>) induces predictable distortions of Ti<sub>2</sub>M<sub>2</sub> clusters and a cubic-to-tetragonal cell transformation while preserving the overall connectivity. This local strain alters Ti-O coordination geometry, enhances ligand-to-metal charge transfer, and promotes the photogeneration of Ti<sup>3+</sup> sites, as validated by photocatalytic CO<sub>2</sub> methanation under standardized conditions. Importantly, the extent of distortion follows the trend anticipated from the Goldschmidt tolerance factor, a classical descriptor from perovskite chemistry, that we repurpose here to rationalize strain in reticular frameworks. Taken together, these findings establish a conceptual link between oxide catalysis and reticular chemistry, highlighting cluster strain as a potential structural switch to modulate redox reactivity in molecular solids. Reactivity (psychology) ; Cluster (spacecraft) ; Strain (injury) ; Redox ; Catalysis ; Perovskite (structure) ; Reticular connective tissue ; Oxide Metal-Organic Frameworks: Synthesis and Applications ; Nanocluster Synthesis and Applications ; Polyoxometalates: Synthesis and Applications