jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yuchao Lyu | Lei Fan | Yiming Gao | Lianming Zhao | Wenjing Zhang | Furang Li | Jianye Fu | Xinmei Liu
Source: Chemical Synthesis (article, 2025-06-13)
Field: Materials Science — Materials Chemistry

Fabrication of subnanometric Ni clusters over the Ni/SAPO-11 hydroisomerization catalyst The preparation of subnanometric non-noble metal catalyst remains difficult especially when the metal loading is more than 1 wt%. Herein, the subnanometric nickel clusters (0.87 nm) were fabricated over the Ni/SAPO-11 catalyst for n-hexane hydroisomerization with Ni loading of 1.8 wt%. They exhibit 3.4 times the content of Ni atoms on corner and step sites than nanoparticles. These special Ni atoms with rich dangling bonds and high surface energy exhibit enhanced ability in activation and breakage of the C–H in n-hexane and H–H bonds in H2. Density functional theory results confirm that the activation energy for n-hexane dehydrogenation over Ni atoms on corner or step sites is only 10% and 60% of the one on terrace sites. The projected d-electron density states calculations reveal that the molecular-like electronic state of the nickel clusters is further strengthened when reducing the size to subnanometric level. It leads to the upshifting of the d-band center, which favors the activation of C–H and H–H bonds. All of these geometric and electronic effects generated by the subnanometric Ni clusters endow the Ni/SAPO-11 catalyst with 2.3 times the rate of i-C6 generation and nearly 2.8 times the turnover frequency of its nanoparticle counterpart. Fabrication ; Catalysis ; Materials science ; Chemical engineering ; Nanotechnology ; Nickel ; Chemistry ; Engineering ; Metallurgy ; Organic chemistry ; Medicine Nanocluster Synthesis and Applications ; Catalytic Processes in Materials Science ; 2D Materials and Applications
Authors: Hanan A. Althikrallah | Imtiaz Ahmed | Bhupender Kumar | Mohammad Shariq | Soyeb Pathan
Source: Journal of Saudi Chemical Society (article, 2025-11-18)
Field: Chemistry — Organic Chemistry

Organic reactions catalyzed by emerging bimetallic and hybrid metal oxide nanostructures: recent advances Research interests rapidly growing towards nanocatalysis, bimetallic nanostructures and hybrid metal oxide nanostructures (BMNs & HMOs) plays a pivotal role in organic reactions. Metal–metal interaction shows unique selectivities, activities, and holds an improved stability in comparison to monometallic nanostructures. In this review, the newly emerging BMNs & HMOs and their applications in C–C coupling/photocatalytic, oxidation, reduction, asymmetric, micelle, A3 multi-component, C-H activation, Click reaction, Supramolecular/C-N coupling, Knoevenagel condensation reactions C-O bond cleavage, C-S Cross coupling, desulfurination, cycloaddition and organochalcogenides reactions have been discussed. The novelty of this review is to adhere to metallic catalysts for distinct organic transformations, particularly BMNs & HMOs catalysts, which are more valuable in organic reactions, enabling easy monometallic and single oxide-based catalysts because they have longer stability, efficiency, high selectivity, and yield. Incorporation of a second metal into the nanostructure, alterations in the geometry of the catalyst's active site, charge transfer, and synergistic effect between the two metals, and the use of a hybrid catalyst increase substrate conversion and desired products. Finally, we provide future perspectives and discuss different catalysts under different conditions, which will inspire the readers to evaluate the better ones. This indicates BMNs & HMOs have tremendous future potential in catalyzing multitude of organic reactions. Knoevenagel condensation ; Bimetallic strip ; Catalysis ; Organic reaction ; Oxide ; Metal ; Substrate (aquarium) ; Cycloaddition Sulfur-Based Synthesis Techniques ; Catalytic C–H Functionalization Methods ; Radical Photochemical Reactions
Authors: Barbara Wołek | Agnieszka Kudelko
Source: Applied Sciences (article, 2025-07-19)
Field: Materials Science — Materials Chemistry

Synthetic Approaches to 1,3,4-Oxadiazole-Containing Boronic Derivatives 1,3,4-Oxadiazoles containing boronic acid moieties are promising as a highly versatile class of compounds with significant utility across various scientific domains. The diverse synthetic methodologies for their preparation make these compounds valuable precursors for developing novel entities with tailored properties in medicinal chemistry, agrochemistry, and materials science. This review systematically compiles and discusses synthetic methods for the direct and indirect incorporation of boronic acid derivatives into 1,3,4-oxadiazole scaffolds. Understanding these strategies is particularly important because of their key role in modern synthetic transformations, especially Suzuki–Miyaura cross-coupling reactions, which enable easy access to a new generation of structurally diverse 1,3,4-oxadiazole-based compounds. The synthetic procedures and reactions discussed are based on the currently available literature, offering a comprehensive overview of this rapidly evolving field. Combinatorial chemistry ; Chemistry ; Computer science Luminescence and Fluorescent Materials ; Radical Photochemical Reactions ; Click Chemistry and Applications
Authors: Qin Pan | Qin‐Xiang Jia | Jin Xie | Xiaoyong Li | Yong Wu | Yang Sun | Suihong Chu | Bo Yang | Zhufeng Chen | Kewei Peng
Source: Journal of Composites Science (article, 2025-01-02)
Field: Materials Science — Polymers and Plastics

Reinforcement of Polyethylene with Potassium Hexatitanate Whiskers: Importance of Polyvinylpyrrolidone Additive Potassium hexatitanate whiskers are prepared and characterized in this study. The reinforcement of polyethylene with potassium hexatitanate whiskers is also investigated. The potassium hexatitanate whiskers are prepared through the calcination of TiO2 and K2CO3 at 1000 °C. It is determined that a polyvinylpyrrolidone additive is crucial for the formation of slender rod-like structures with smooth and flat surfaces and a high length-to-diameter ratio. For the surface modification of the whiskers, γ-aminopropyl triethoxysilane has been identified as the most effective coupling agent for enhancing mechanical properties. The whiskers have little change in shape after surface modification, and the majority of the whiskers still retain a considerable length-to-diameter ratio. The results of mechanical tests indicate that the tensile strength and the modulus of elasticity, as well as the shear strength and the shear elasticity, are enhanced to some extent. The tensile strength and the modulus of elasticity increase by 18.6% and 3.6%, respectively. The modified polyethylene composites show enhanced softness and elasticity. The elongation at the break for the prepared PE/PHT-2-1 composites increases significantly to 38.1%, significantly exceeding that of unfilled polyethylene (6.84%). Nevertheless, a suitable method is established for reinforcing thermoplastic polymers using inexpensive potassium hexatitanate whiskers. Polyvinylpyrrolidone ; Whiskers ; Reinforcement ; Polyethylene ; Materials science ; Potassium ; Polymer science ; Composite material ; Polymer chemistry ; Metallurgy Polymer Nanocomposites and Properties ; Polymer Nanocomposite Synthesis and Irradiation ; Dental materials and restorations
Authors: Tai Ju Lee | Hyung Won Lee | Hyoung Jin Kim
Source: Journal of Korea Technical Association of The Pulp and Paper Industry (article, 2025-06-30)
Field: Materials Science — Biomaterials

Properties, Preparation, and Applications of Cellulose-Based Hydrogels Considering the continuous demand for environmentally friendly materials in modern industrial and environmental fields, the paper industry, which is a leading sector in cellulose utilization, is focusing substantial efforts on the development of sustainable materials and expansion of its market presence.Increasing attention is being directed toward functional packaging materials that can replace plastics and a wide range of advanced functional Self-healing hydrogels ; Cellulose ; Chemical engineering ; Materials science ; Polymer chemistry ; Engineering Advanced Cellulose Research Studies ; biodegradable polymer synthesis and properties ; Hydrogels: synthesis, properties, applications
Authors: Hemat S. Khalaf | Ahmed F. El‐Sayed | Ashraf A. Sediek | Mohamed A. A. Radwan
Source: Scientific Reports (article, 2025-12-11)
Field: Chemistry — Organic Chemistry

Synthesis, molecular docking, ADMET studies and biological evaluation of fused pyrazolopyridopyrimidine derivatives as antioxidant and antimicrobial agents This study describes the design, synthesis, and biological evaluation of fused pyrazolopyridopyrimidine analogues as potential antimicrobial and antioxidant agents. The chemical structures of the newly synthesized compounds were confirmed by elemental analyses and spectroscopic methods. The compounds were screened for antimicrobial activity against Escherichia coli ATCC 25,915, Staphylococcus aureus ATCC 25,923, Enterococcus faecalis ATCC 29,212, Pseudomonas aeruginosa ATCC 10,145, and Streptococcus mutans ATCC 25,175. Compound 7 exhibited pronounced inhibitory effects. Evaluation of antioxidant potential using the DPPH radical scavenging assay revealed that compound 15 displayed superior activity, with inhibition values of 44.44 ± 0.80%, 16.50 ± 0.90%, and 0.0% at concentrations of 2.0, 1.0, and 0.5 mg/mL, respectively. To elucidate the molecular basis of these activities, docking studies were performed, which demonstrated favorable binding interactions with key microbial and antioxidant-related targets. Furthermore, ADMET profiling and drug-likeness assessments confirmed that compounds 7, 9, 11, and 15 adhere to Lipinski's Rule of Five, suggesting favorable oral bioavailability and promising pharmacokinetic properties. Taken together, these findings highlight fused pyrazolopyridopyrimidines as structurally promising scaffolds for the development of novel antimicrobial and antioxidant therapeutics, warranting further structural optimization and preclinical investigation. Antimicrobial ; Enterococcus faecalis ; Antioxidant ; DPPH ; Pseudomonas aeruginosa ; Escherichia coli ; Staphylococcus aureus ; Bioavailability Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Fungal Plant Pathogen Control
Authors: Georgios N. Mathioudakis | Georgios Kaldiris | Solveig Felton | Grace G. Morgan | George A. Voyiatzis | Zoi G. Lada
Source: Polymers (article, 2025-12-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Polymer Mediated Control and Migration Effects in Spin-Crossover-Polymer Hybrids Towards Tunable Thermal Sensing Applications Tailoring the spin crossover (SCO) effect in molecular materials remains a fundamental challenge, driven by the need to control critical parameters, such as the spin transition temperature (T<sub>1</sub>/<sub>2</sub>), hysteresis width, cooperativity, and switching kinetics for applications in sensing, memory, and actuation devices. SCO behavior is highly sensitive to small changes in the structure or crystal structure of the surrounding environment. In this context, achieving predictable and reproducible control remains elusive. Embedding SCO complexes into polymer matrices offers a more versatile and processable approach, but understanding how matrix-guest interactions affect spin-state behavior is still limited. In this study, we investigate a polymer-mediated strategy to tune SCO properties by incorporating the well-characterized Fe(II) complex [Fe(1,10-phenanthroline)<sub>2</sub>(NCS)<sub>2</sub>] into three polymers with distinct structural features: polylactic acid (PLA), polystyrene (PS), and polysulfone (PSF). In terms of potential electrostatic interaction between the complex and the polymeric matrixes, the polymers offer distinct features. Either there does not seem to be any specific interaction (PLA case) or, rather, there is π-π stacking between the aromatic rings of the SCO complex, and the corresponding ones present either in the backbone or in the side chain of the polymer (PSF and PS, respectively). The latter can potentially influence spin-state energetics and dynamics. Importantly, we also reveal and quantify the migration behavior of SCO particles within different polymer matrices, an aspect that has not been previously examined in SCO-polymer systems. Using magnetic susceptibility, spectroscopic, diffraction, and migration studies, we show that the polymer environment, PLA as well, actively modulates the SCO response. PSF yields lower T<sub>1</sub>/<sub>2</sub>, slower switching kinetics, and enhanced retention of the complex, indicative of strong matrix confinement and interaction. In contrast, PLA and PS composites exhibit sharper transitions and higher migration, suggesting weaker interactions and greater mobility. In addition, the semi-crystalline nature of PLA seems to induce the extension of the hysteresis width. These results highlight both the challenge and the opportunity in SCO polymer composites to tune SCO behavior, offering a scalable route toward functional hybrid materials for thermal sensing and responsive devices. Polymer ; Stacking ; Polystyrene ; Hysteresis ; Side chain ; Kinetics ; Thermal ; Polylactic acid Magnetism in coordination complexes ; Organic Light-Emitting Diodes Research ; Electron Spin Resonance Studies
Authors: Sunil Kardani
Source: Asian Journal of Pharmaceutics (article, 2025-03-01)
Field: Materials Science — Polymers and Plastics

Design, Development, and Evaluation of Nano Carrier Based Formulations The design, development, and evaluation of Nano carrier-based formulations represent a pivotal paradigm in modern drug delivery systems. This abstract provides an overview of the advancements, challenges, and potentials in this dynamic field. Nanocarriers, ranging from liposomes and polymeric nanoparticles to metallic and lipid-based systems, offer unparalleled advantages in targeted drug delivery, mitigating off-target effects while augmenting therapeutic efficacy. The strategic engineering of these carriers allows precise control over drug release kinetics, enhancing pharmacokinetics and fostering sustained therapeutic concentrations. However, the development of Nano carrier-based formulations is not without challenges. The intricate synthesis processes, necessitating precise control over particle size, surface properties, and drug loading capacities, demand robust manufacturing protocols. Ensuring biocompatibility, minimizing immunogenicity, and comprehensively assessing long-term safety profiles remain critical concerns for clinical translation and regulatory compliance. Evaluation methodologies, ranging from physicochemical characterization to in vitro and in vivo assessments, play a pivotal role in delineating the efficacy and safety profiles of these formulations. Cutting-edge techniques such as spectroscopic analyses, advanced imaging modalities, and precise microscopic evaluations enable comprehensive understanding and characterization of Nanocarriers. In conclusion, the design, development, and evaluation of Nano carrier-based formulations stand at the forefront of modern pharmaceutical innovation. Despite challenges, their potential to revolutionize drug delivery systems, enabling precise targeting, controlled release, and enhanced therapeutic outcomes, underscores their significance in shaping the future of medicine. Continued research efforts, technological advancements, and regulatory compliance will further propel the clinical translation and commercialization of these promising formulations. Nano- ; Nanotechnology ; Materials science ; Computer science ; Composite material Synthesis and properties of polymers ; Dendrimers and Hyperbranched Polymers ; Fuel Cells and Related Materials
Authors: Claudio Lombardelli | Ilaria Benucci | Chiara Pippolini | Marco Esti
Source: Food Frontiers (article, 2025-07-07)
Field: Chemistry — Spectroscopy

Guest–Host Inclusion Complexes of β‐Cyclodextrin With Commercial Oil–Soluble Copper Chlorophyll and Natural Chlorophyll Recovered by Enzyme‐Assisted Extraction ABSTRACT Natural green pigments, with their numerous and attractive shades, represent valuable ingredients in food preparations. However, scarce solubility and stability of chlorophyll under use conditions limit its potential application, despite the widespread availability of natural sources. Therefore, this work aimed to produce a food‐grade inclusion complex, by simple mixing, based on chlorophyll (Chl) and β‐cyclodextrin (β‐CD), able to preserve the pigment stability and green nuance at different storage conditions (temperature: 4°C, 25°C, and 40°C in the dark or under UV‐light). After assessing the most suitable stoichiometric inclusion ratio between the pigment contained in the commercial preparation [E141(i)] and the β‐CD (1:1), simple mixing was employed as a solvent‐free, time‐saving technique to encapsulate chlorophyll (recovered from spinach by enzyme‐assisted extraction). Two innovative inclusion complexes were prepared using wet pellet (Chl pellet /β‐CD) or freeze‐dried powder (Chl freeze‐dried /β‐CD), showing a powder recovery of 90.4% and 100%, inclusion efficiency of 92% and 96%, and loading capacity of 1.4% and 2.5%, respectively. The presence of β‐CD increased the solubility (+59% and +66% for Chl pellet and Chl freeze‐dried ) and stability of the pigment, especially under the most critical conditions (40°C, UV; degradation rate constant varied from 0.025 [Chl‐free] to 0.021 [Chl freeze‐dried /β‐CD] days −1 and from 0.31 [Chl‐free] to 0.23 [Chl pellet /β‐CD] days −1 ). Chl pellet /β‐CD and Chl freeze‐dried /β‐CD better retained greenness than the free pigment, both in the dark and under UV‐light, especially at low temperature. Overall, the current research expands the understanding regarding easy and prompt techniques for Chl encapsulation in β‐CDs as a promising strategy for its potential application in the food industry. Copper ; Chlorophyll ; Extraction (chemistry) ; Chemistry ; Cyclodextrin ; Chlorophyll a ; Inclusion (mineral) ; Enzyme ; Host (biology) ; Nuclear chemistry ; Chromatography ; Botany ; Organic chemistry ; Biochemistry ; Biology ; Mineralogy ; Ecology Analytical Chemistry and Chromatography ; Enzyme Catalysis and Immobilization ; Surfactants and Colloidal Systems
Authors: Andrea Le Donne | Josh D. Littlefair | Eder Amayuelas | Marco Tortora | Sandeep Kumar Sharma | Jaideep Mor | Sebastiano Merchiori | P. Zajdel | Alice Piantavigna | Gianmarco Sigolo | Yaroslav Grosu | Simone Meloni
Source: ChemRxiv (preprint, 2025-05-21)
Field: Chemistry — Inorganic Chemistry

Exogenic and endogenic tuning of intrusion pressure in zinc imidazolate frameworks Zeolitic imidazolate frameworks (ZIFs), such as ZIF-8, possess high surface area and tunable porosity, making them attractive for many applications. However, their structural flexibility can hinder performance in pressure-dependent processes like gas separation or water intrusion for energy storage. Several strategies have been proposed to control the characteristics of these materials but the general laws still remain elusive. In this study, we employ a combined theoretical/experimental approach to address this question. We focus on ZIF-8 and its derivatives to illustrate principles of endogenic and exogenic tuning with respect to processes related to intrusion of gasses and liquids in the porous system. Density functional theory and molecular dynamics simulations is used to investigate how linker swinging, the fundamental process controlling intrusion-extrusion/gas separation, depends on the endo-/exogenic modifications. These results will be tested against experimental pressure-volume-temperature liquid porosimetry data. Our results ultimately offer a design pathway for tailoring optimization of ZIF-based MOFs and, possibly, MOFs and porous materials at large. Zeolitic imidazolate framework ; Porosity ; Flexibility (engineering) ; Materials science ; Nanotechnology ; Intrusion ; Imidazolate ; Process (computing) ; Metal-organic framework ; Computer science ; Chemical engineering ; Adsorption ; Chemistry ; Geology ; Engineering ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Membrane Separation and Gas Transport
Authors: Roxana Ciorteanu | Catalina Ionica Ciobanu | Narcis Cibotariu | Sergiu Shova | Vasilichia Antoci | Ionel I. Mangalagiu | Ramona Danac
Source: International Journal of Molecular Sciences (article, 2025-08-28)
Field: Chemistry — Organic Chemistry

Functionalized Indolizines as Potential Anticancer Agents: Synthetic, Biological and In Silico Investigations Three new series of indolizines (<b>5a</b>-<b>f</b>, <b>6a</b>-<b>f</b> and <b>7a</b>-<b>g</b>), functionalized with bromine or ethyl ester substituents on the pyridine ring, were designed and synthesized as promising anticancer agents. The synthesis of indolizine derivatives was carried out using the 1,3-dipolar cycloaddition of pyridinium <i>N</i>-ylides to ethyl propiolate as a key step. Spectral characterization (using NMR, FT-IR, HRMS and X-ray diffraction) showed that two types of cycloadducts <b>5a</b>-<b>f</b> and <b>6a</b>-<b>f</b> were obtained when the ylides generated by the 3-bromopyridinium salts were used as 1,3-dipoles in Huisgen cycloaddition reactions to ethyl propiolate. The anticancer effect of selected compounds was in vitro assessed against the National Cancer Institute (NCI) panel of 60 human tumor cells, at 10 μM concentration, with three compounds (<b>5c</b>, <b>6c</b> and <b>7g</b>) showing promising inhibitory activity on the growth of several cell lines including lung, brain, renal cancer and melanoma, as well as a cytotoxic effect against HOP-62 non-small cell lung cells (34% for compound <b>5c</b> and 15% for compound <b>7g</b>) and SNB-75 glioblastoma cells (15% for compound <b>5c</b> and 14% for derivative <b>7c</b>). Molecular docking revealed favorable binding affinities for <b>5c</b>, <b>6c</b> and <b>7g</b> (-9.22 to -9.88 kcal/mol) at the colchicine-binding site of tubulin with key interactions involving βASN-258, βALA-317, and βLYS-352 residues for <b>5c</b>, βASN-258 in case of <b>6c</b>, and αVAL-181 and βLYS-254 for derivative <b>7g</b>. According to the in silico ADMET analysis, the active compounds are predicted to exhibit good oral bioavailability, promising drug-like qualities and low toxicity risks. Chemistry ; Cycloaddition ; Stereochemistry ; Pyridine ; In silico ; Indolizine ; Docking (animal) ; Combinatorial chemistry ; Medicinal chemistry ; Organic chemistry ; Biochemistry Synthesis and Reactivity of Heterocycles ; Synthesis and pharmacology of benzodiazepine derivatives ; Synthesis and bioactivity of alkaloids