jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Clara Chinchilla‐Garzón | Marta Galbiati | Alechania Misturini | Pol Gimeno‐Fonquernie | Neyvis Almora‐Barrios | Natalia M. Padial | Carlos Martí‐Gastaldo
Source: Advanced Materials (article, 2025-01-26)
Field: Chemistry — Inorganic Chemistry

Structural Control of Photoconductivity in a Flexible Titanium‐Organic Framework The soft nature of Metal-Organic Frameworks (MOFs) sets them apart from other non-synthetic porous materials. Their flexibility allows the framework components to rearrange in response to environmental changes, leading to different states and properties. The work extends this concept to titanium frameworks, demonstrating control over charge transport in porous molecular crystals. MUV-35 is a two-fold catenated framework composed of heterometallic TiMn<sub>2</sub> trimers and electron donor 4,4',4″-(benzo[1,2-b:3,4-b':5,6-b″]trithiophene-2,5,8-triyl)tribenzoic acid (H<sub>3</sub>BTTTB) linkers, forming a rare sit-c net topology that can fold to reduce its volume by ≈40% through a single-crystal transformation controlled by linker conformation in open, intermediate, and closed states. This process, driven by a free energy difference of ≈300 kJ mol<sup>-1</sup>, originates from the formation of a continuous network of non-covalent interactions that force the spontaneous loss of the solvent in the pores of the framework to establish charge transport pathways that afford photocurrents of 2.5 × 10<sup>-3</sup> S m<sup>-1</sup> under visible light for an ON/OFF ratio (∆R) of four orders of magnitude. This photoconductivity rivals the best conductivity values described for though-transport conductive MOFs while maintaining a porosity of ≈1.000 m<sup>2</sup> g<sup>-1</sup>. Materials science ; Porosity ; Chemical physics ; Photoconductivity ; Crystallography ; Conductivity ; Covalent bond ; Linker ; Electrical conductor ; Electron transport chain ; Metal-organic framework ; Nanotechnology ; Optoelectronics ; Physical chemistry ; Chemistry ; Composite material ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Crystallography and molecular interactions ; Machine Learning in Materials Science
Authors: A. M. Abdelhafeez | Mahmoud Abdel‐Goad
Source: Discover Sustainability (article, 2025-09-15)
Field: Materials Science — Materials Chemistry

Green synthesis of Ag/AgCl nanoparticles using Jatropha seed extract for photocatalytic degradation and antibacterial treatment of petroleum industry wastewater Abstract This study introduces a sustainable method for synthesizing silver nanoparticles (Ag NPs) and silver/silver chloride nanoparticles (Ag/AgCl NPs). Jatropha seed extract serves as a natural reducing and stabilizing agent. The key innovation lies in the pH-dependent control of nanoparticle composition and size. This approach enables an eco-friendly and scalable synthesis. Structural analysis confirmed the formation of Ag NPs at pH 7, while Ag/AgCl nanocomposites were obtained at pH 5. Particle size analysis revealed a strong correlation between size, pH, and slurry concentration. The synthesized Ag/AgCl NPs exhibited enhanced photocatalytic degradation of methylene blue under visible light due to improved charge separation. The reaction followed pseudo-first-order kinetics, with a rate constant of 0.00318 min⁻ 1 (R 2 = 0.97758). Antibacterial testing in real petrochemical wastewater confirmed a 92% reduction in bacterial CFU/ml at a 1% slurry concentration. This study highlights pH-controlled green synthesis as a cost-effective environmental solution. Ag/AgCl NPs have been demonstrated to effectively treat real petrochemical wastewater. This approach provides dual benefits including pollutant degradation and microbial control. These findings support sustainable solutions for industrial effluent treatment, water purification, and green nanotechnology. Photocatalysis ; Petrochemical ; Effluent ; Wastewater ; Nanoparticle ; Degradation (telecommunications) ; Slurry ; Industrial wastewater treatment Nanoparticles: synthesis and applications ; TiO2 Photocatalysis and Solar Cells ; Nanomaterials for catalytic reactions
Authors: Inderpal Yadav | Rafael Gramage‐Doria
Source: Chemical Communications (review, 2025-01-01)
Field: Chemistry — Organic Chemistry

Palladium-free Wacker-inspired oxidation: challenges and opportunities in catalysis Palladium-catalysed Wacker-type oxidation of olefins to ketones or aldehydes is one of the most prominent homogeneous reactions globally, even performed at a multi-tonne scale. From a fundamental and an applied point of view, it is extremely appealing to replace palladium catalysts by other metal-based catalysts to increase the efficiency, selectivity and sustainability, particularly considering the reactivity of well-defined first-row transition metal complexes as catalysts. In this case, the ligand(s) coordinating to the metal(s) play a major role in controlling selectivity and activity, thanks to unique mechanistic considerations. This mechanistically-driven feature article emphasizes the advantages and disadvantages of currently existing approaches. Besides the main efforts devoted to homogeneous catalysis, heterogenous systems and biocatalysis have also been studied as they offer complementary strategies. Overall, this review presents an up-to-date analysis of key contributions while highlighting existing gaps for future developments in this important and exciting field. Wacker process ; Palladium ; Catalysis ; Chemistry ; Combinatorial chemistry ; Nanotechnology ; Materials science ; Organic chemistry Oxidative Organic Chemistry Reactions ; Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions
Authors: Kentaro Yamakawa | Takahiro Nishimura
Source: Chemical Communications (review, 2025-01-01)
Field: Chemistry — Organic Chemistry

Iridium-catalysed direct C–H functionalisation as a platform for stereoselective C–C bond formation Transition-metal-catalysed direct C-H functionalisation has emerged as one of the most efficient molecular transformations, offering excellent atom and step economy. This methodology eliminates the need for pre-functionalisation of substrates, enabling the direct use of readily available starting materials, such as alkenes, to access valuable compounds. In particular, enantioselective variants of these reactions have attracted considerable attention in recent years due to their utility in constructing complex molecules. In this context, iridium complexes have been effectively employed in enantioselective, atom- and step-economical transformations, enabling various types of C-H functionalisations, including hydroarylation and hydroalkylation. In this review, we summarise our recent studies on Ir-catalysed directing-group-assisted C-H bond addition to unsaturated bonds, together with related works from other research groups. Stereoselectivity ; Iridium ; Chemistry ; Atom economy ; Catalysis ; Transition metal ; Combinatorial chemistry ; Atom (system on chip) ; Stereochemistry ; Nanotechnology ; Organic chemistry ; Materials science ; Computer science ; Parallel computing Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis ; Catalytic Cross-Coupling Reactions
Authors: Wei Pan | Cheng‐Hung Luo | Wentao Lin | Liu‐Chun Wang | Divinah Manoharan | Po‐Ya Chang | Hwo‐Shuenn Sheu | Chen‐Hao Yeh | Chia‐Jui Yen | Chen‐Sheng Yeh
Source: Advanced Science (article, 2025-05-28)
Field: Materials Science — Materials Chemistry

Enhanced Catalytic Cycle of Glucose Oxidation and Reactive Species with ROS and RHS Generation Mediated by Galvanic Engineering of Dual Atomic Sites on Covalent Organic Frameworks Demonstrating Synergistic Bimetal Tumor Treatment This study introduces a novel approach to cancer treatment using covalent organic frameworks (COFs) with dual atomic metal sites, employing a galvanic reaction to integrate both gold (Au) and iridium (Ir) onto COF (COF/Au<sub>x</sub>/Ir<sub>1-x</sub>). The integration of these metals enables a synergistic catalytic cycle that enhances glucose oxidation and the generation of reactive oxygen species (ROS) and reactive halogen species (RHS). Au catalyzes glucose oxidation, producing gluconic acid and hydrogen peroxide (H₂O₂), while Ir decomposes H₂O₂ into superoxide anion (O₂⁻) and, in the presence of chloride ions (Cl⁻), generates hypochlorous acid (HOCl). The dual metal atomic sites facilitate a feedback cycle where H₂O₂ is efficiently converted back to oxygen (O₂), amplifying ROS and RHS generation within cancer cells. By fine-tuning the Au: Ir ratio through the galvanic reaction, optimal catalytic performance is achieved, creating a highly effective tumor treatment strategy. This work represents the first application of dual metal atomic sites on COFs for cancer therapy, demonstrating significant potential for catalysis-based biomedical applications. The synergistic interactions between Au and Ir enhance catalytic efficiency, offering a new approach to exploiting endogenous cancer cell metabolites for targeted and efficient cancer treatment. Bimetal ; Covalent bond ; Reactive oxygen species ; Catalysis ; Galvanic cell ; Dual role ; Chemistry ; Materials science ; Combinatorial chemistry ; Organic chemistry ; Biochemistry ; Metallurgy Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Electrochemical sensors and biosensors
Authors: Fatemeh Vahedrouz | Mehdi Alizadeh | Abbas Bahrami | Farnaz Heidari Laybidi
Source: Crystals (article, 2025-07-04)
Field: Materials Science — Materials Chemistry

Magnetic Behavior of Co2+-Doped NiFe2O4 Nanoparticles with Single-Phase Spinel Structure This study reports the synthesis and characterization of CoxNi1−xFe2O4 (x = 0, 0.2, 0.4, 0.6, 0.8, 1) nanoparticles using a co-precipitation method. In this approach, metal ions are precipitated in the presence of a stabilizing agent, which is a common and effective method for nanoparticle preparation. The microstructure and magnetic properties were studied after calcination at 600 °C and heat treatment at 1000 °C. X-ray diffraction (XRD) and Fourier transform infrared (FTIR) spectroscopy confirmed the formation of a single-phase spinel structure. The average crystallite size, calculated using the (311) diffraction peak and the Scherrer equation, ranged from 13 to 19 nm. Scanning electron microscopy (SEM) showed that the nanoparticles had a spherical morphology. Thermogravimetric and differential thermal analysis (TG-DTA) revealed a three-step weight loss process. Magnetic measurements, including remanent magnetization, saturation magnetization, and coercivity, were performed using a vibrating sample magnetometer (VSM) at room temperature. The replacement of Ni2+ with Co2+ enhanced the magnetic properties, resulting in increased magnetic moment and anisotropy. These effects are attributed to changes in cation distribution, exchange interactions, surface effects, and magnetocrystalline anisotropy. Overall, Co2+ doping improved the magnetic behavior of nickel ferrite, indicating its potential for application in memory devices and magnetic recording media. Spinel ; Materials science ; Nanoparticle ; Doping ; Phase (matter) ; Magnetic nanoparticles ; Single phase ; Chemical engineering ; Nanotechnology ; Chemistry ; Optoelectronics ; Metallurgy ; Engineering Magnetic Properties and Synthesis of Ferrites ; Iron oxide chemistry and applications ; Multiferroics and related materials
Authors: P. Mora | Imma Escofet | Antonio M. Echavarren
Source: Synlett (article, 2025-07-07)
Field: Chemistry — Organic Chemistry

Tailored-Designed Ligands for Enantioselective Gold(I)-Catalyzed Activation of Alkynes Abstract In this article, we describe the work performed at our laboratories over the years on the design and applications of novel chiral ligands for the enantioselective gold(I)-catalyzed activation of alkynes, with a focus on the cycloisomerization and cycloaddition reactions of 1,6-enynes. The rationale behind the development of each ligand and the mode of enantioinduction are discussed. Chemistry ; Enantioselective synthesis ; Catalysis ; Combinatorial chemistry ; Organic chemistry ; Stereochemistry Catalytic Alkyne Reactions
Authors: Binbin Qian | Xue Wang | Sasha Yang | Yang Luo | Xiao-Ju Wen | Lei Shi | Yueyang Hu | Qirui Guo | Zongtang Liu | Jun Lü | Lian Zhang
Source: Small Structures (article, 2025-09-02)
Field: Chemistry — Organic Chemistry

Facile Synthesis of Magnetite‐Rich Core‐Shell Catalysts with Tunable Nanostructure and Atomic Composition from Solid Waste for Superior Water–Gas Shift Reaction Nanostructured catalysts show superior performance in terms of reaction selectivity and efficiency compared to the bulk catalysts. However, the former are normally synthesized by high‐purity chemicals of high cost, which compromises their advantages from the whole process analysis. In contrast, solid waste containing the desirable metal elements is a promising precursor to synthesize the corresponding nanostructured catalysts with comparable or even improved catalytic performance with the increased catalytic sites available via the deliberate atom doping from the co‐existing impurity cations. Herein, the core‐shell nanostructured magnetite particles are successfully prepared from red mud, a massive solid waste generated from the alumina industry, and the shell thickness, elemental composition, and porosity can be controlled simultaneously by adjusting the pH values of the precipitation. At the optimized pH value of 6, the obtained core‐shell nanostructured particles exhibit outstanding catalysts for high‐temperature water‐gas shift reaction with high reaction efficiency comparable to the literature. The work demonstrates that refining valuable metal sources from wastes is a cost‐effective alternative to prepare nanostructured catalysts of high value, which can benefit upcycling of solid waste for sustainable industry and environmental protection. Magnetite ; Nanostructure ; Materials science ; Catalysis ; Water-gas shift reaction ; Chemical engineering ; Magnetite Nanoparticles ; Composition (language) ; Nanotechnology ; Metallurgy ; Nanoparticle ; Chemistry ; Organic chemistry ; Magnetic nanoparticles Nanomaterials for catalytic reactions ; Catalytic Processes in Materials Science ; Catalysts for Methane Reforming
Authors: Selina Reigl | Alexander E. S. Van Driessche | Tomasz M. Stawski | Sebastian Koltzenburg | Werner Kunz | Matthias Kellermeier
Source: Angewandte Chemie International Edition (review, 2025-02-17)
Field: Materials Science — Biomaterials

Sustainable Pathways for the Synthesis of Calcium Sulfate Hemihydrate Calcium sulfate, and especially its hemihydrate form (bassanite), is crucial in the construction industry, primarily used as a hydraulic binder in cements, mortars, and wallboards. Because of the rapid transformation of bassanite into thermodynamically stable gypsum (calcium sulfate dihydrate) upon contact with water, natural deposits are scarce, rendering it one of the most extensively produced inorganic materials worldwide. Currently, bassanite is derived from mined or waste gypsum through a thermal dehydration process, which is energy-intensive and costly. As sustainability has become a key target for industrial processes and products, a series of studies aiming to increase the energy efficiency and reduce the carbon footprint of bassanite production was published recently. Two primary approaches are pursued: conversion of gypsum and direct precipitation of bassanite from solution. In both cases, organic solvents, (specific) additives and/or elevated temperatures have been used to control the activity/availability of water in the reaction medium and thus direct phase selection towards bassanite. This review offers a comprehensive overview of alternative bassanite production methods, critically examining their benefits, potential downsides, and overall impact on the sustainability of industrial-scale use. Gypsum ; Hemihydrate ; Sulfate ; Environmental science ; Calcium ; Chemistry ; Waste management ; Materials science ; Engineering ; Metallurgy Calcium Carbonate Crystallization and Inhibition ; Concrete and Cement Materials Research
Authors: Olivia F. Bird | Kenneth M. Drbohlav | Evan K. Gowdy | Faith A. Flinkingshelt | Lauren M. Pellows | Benjamin F. Hammel | Bradley W. Layne | Shane Ardo | Jenny Y. Yang | Kenneth A. Miller | Gordana Duković
Source: The Journal of Physical Chemistry C (article, 2025-03-07)
Field: Materials Science — Materials Chemistry

Revealing the Influence of Binding Motifs on Electron Transfer and Recombination Kinetics for CdSe Quantum Dots Functionalized with a Modified Viologen Anchoring of molecules to the surfaces of semiconductor nanocrystals (NCs) presents an opportunity to leverage the precise synthetic tunability of molecular function and the remarkable light harvesting properties of NCs to drive photochemical reactions. However, charge transfer between the two species depends not only on the energy level alignments but also on the details of their binding interactions, which are difficult to probe. Here, we characterize the binding between CdSe quantum dots (QDs) and a new phosphonated derivative of the electron acceptor methyl viologen, designed to attach to the QD surface via the phosphonate group. We use isothermal titration calorimetry to probe the thermodynamics of the QD–molecule interaction and use the parameters determined therein to analyze transient absorption spectroscopy measurements of forward and back electron transfer from QDs to the viologen. We find that the ligand-like phosphonate binding leads to an electron-transfer rate constant that is 3 orders of magnitude smaller than that for the face-on binding of the bipyridine ring of methyl viologen. Back electron transfer is also significantly slower in the derivative. Interestingly, a minor fraction of the phosphonated derivative also binds in the face-on configuration, with similar forward and back electron transfer kinetics as methyl viologen. Numerical simulations show that the ligand-like binding will lead to significantly improved quantum yields of photocatalysis over a wide range of reaction rates. By independently characterizing binding thermodynamics and charge transfer kinetics, this work reveals how the complexities underlying electron transfer at the NC–molecule interface determine photocatalytic outcomes. This work also represents a step toward controlling forward and back electron transfer kinetics via rational molecular design. Quantum dot ; Viologen ; Kinetics ; Recombination ; Electron transfer ; Chemistry ; Electron ; Photochemistry ; Nanotechnology ; Materials science ; Chemical physics ; Physics ; Quantum mechanics ; Biochemistry Quantum Dots Synthesis And Properties ; Advanced Photocatalysis Techniques ; Chalcogenide Semiconductor Thin Films
Authors: Linlin Liu | Zhenhua Chen | Danni Wang | Weida Liang | Binbin Wang | Chenglong Xia | Yinghua Yan | Chuan‐Fan Ding | Xiaodan Meng | Hongze Liang
Source: Biomolecules (article, 2025-06-18)
Field: Chemistry — Spectroscopy

Dynamic 3D-Network Coating Composite Enables Global Isolation of Phosphopeptides, Stepwise Separation of Mono- and Multi-Phosphopeptides, and Phosphoproteomics of Human Lung Cells Protein phosphorylation is one of the most common and important post-translational modifications (PTMs) and is highly involved in various biological processes. Ideal adsorbents with high sensitivity and specificity toward phosphopeptides with large coverage are therefore essential for enrichment and mass spectroscopy-based phosphoproteomics analysis. In this study, a newly designed IMAC adsorbent composite was constructed on the graphene matrix coated with mesoporous silica. The outer functional 3D-network layer was prepared by free radical polymerization of the phosphonate-functionalized vinyl imidazolium salt monomer and subsequent metal immobilization. Due to its unique structural feature and high content of Ti<sup>4+</sup> ions, the resulting phosphonate-immobilized adsorbent composite G@mSiO<sub>2</sub>@PPFIL-Ti<sup>4+</sup> exhibits excellent performance in phosphopeptide enrichment with a low detection limit (0.1 fmol, tryptic β-casein digest) and superior selectivity (molar ratio of 1:15,000, digest mixture of β-casein and bovine serum albumin). G@mSiO<sub>2</sub>@PPFIL-Ti<sup>4+</sup> displays high tolerance to loading and elution conditions and thus can be reused without a marked decrease in enrichment efficacy. The captured phosphopeptides can be released globally, and mono-/multi-phosphopeptides can be isolated stepwise by gradient elution. When applying this material to enrich phosphopeptides from human lung cell lysates, a total of 3268 unique phosphopeptides were identified, corresponding to 1293 phosphoproteins. Furthermore, 2698 phosphorylated peptides were found to be differentially expressed (<i>p</i> < 0.05) between human lung adenocarcinoma cells (SPC-A1) and human normal epithelial cells (Beas-2B), of which 1592 were upregulated and 1106 were downregulated in the cancer group. These results demonstrate the material's superior enrichment efficiency in complex biological samples. Phosphoproteomics ; Composite number ; Isolation (microbiology) ; Coating ; Human lung ; Lung ; Nanotechnology ; Materials science ; Chemistry ; Chemical engineering ; Chromatography ; Biochemistry ; Biology ; Composite material ; Bioinformatics ; Engineering ; Medicine ; Internal medicine Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; RNA modifications and cancer
Authors: Kindye Belaye Wassie | Getahun Yemata
Source: Discover Nano (review, 2025-08-05)
Field: Materials Science — Materials Chemistry

Metal oxide nanoparticles as promising agents for triggering defense mechanisms in plants against bacterial diseases Metal oxide nanoparticles (MONPs) have received much attention in recent years because of their potential to improve plant defense mechanisms against bacterial infections. MONPs interact with plant tissues in a way that activates natural immune responses, making them an intriguing alternative to standard chemical pesticides. MONPs such as zinc oxide (ZnO), copper oxide (CuO), and titanium dioxide (TiO<sub>2</sub>) can cause oxidative stress in plant cells and generate reactive oxygen species (ROS), which activate defense-related signaling pathways.Reactive oxygen species (ROS) can be directly scavenged by nanoparticles, which can also act as transporters to more efficiently deliver traditional antioxidants to target areas or mimic natural antioxidant enzymes.In addition to their ability to stimulate plant immune responses, MONPs have inherent antibacterial characteristics that can directly impede bacterial development. When applied to plants, MONPs penetrate the cell walls and membranes of both plant and bacterial cells, disrupting bacterial cell integrity and restricting pathogen growth. This dual effect, which stimulates plant defenses while directly targeting pathogens, improves the overall resistance of plants to bacterial infections. Furthermore, the ability of metal oxide nanoparticles to elicit systemic acquired resistance (SAR) makes them an appealing alternative for sustainable disease control, thereby reducing the reliance on chemical pesticides and minimizing their negative environmental consequences. MONPs have a promising future in plant protection, with continuing research aimed at optimizing their size, surface properties, and delivery techniques to improve their efficacy and durability. Nanoparticle ; Metal ; Defence mechanisms ; Nanotoxicology ; Oxide ; Nanotechnology ; Chemistry ; Materials science ; Biochemistry ; Organic chemistry Nanoparticles: synthesis and applications