jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Vijay Kumar | D.C. Agarwal | R.S. Chauhan
Source: International Journal of Multidisciplinary Research in Arts Science and Technology (article, 2025-06-26)
Field: Materials Science — Materials Chemistry

Modification of PLD Grown Nano TiO&lt;sub&gt;2&lt;/sub&gt; Thin Films using 120 MeV Au Ion Irradiation Nanocrystalline TiO2 thin films were deposited on quartz and silicon substrates using the PLD method. The pristine film was exposed to 120 MeV Au ions at various fluences from 1×1011 to 1×1013 ions/cm². These films were analyzed with XRD, UV-Vis and AFM techniques to examine changes in their structural, optical, and surface properties. The XRD results indicate that the original film is nanocrystalline. The irradiation process causes gradual amorphization. The absorption spectra indicate that lower fluences reduce the bandgap, while the highest fluence increases it. The AFM images of the original film reveal a surface with spherical nanostructures. The lowest fluence increases both grain size and roughness. At intermediate fluences, nanostructures begin to cluster, and at the highest fluence, these spherical nanostructures vanish, resulting in lower surface roughness. The current-voltage (I-V) characteristics show that irradiation consistently decreases electrical conductivity. The changes in structural, optical, surface morphological, and electrical properties due to irradiation are correlated to the high energy deposited through electronic energy loss using thermal spike model. Keywords: TiO2 thin films, Swift Heavy Ion Irradiation, XRD, UV-Vis, AFM, I-V Characteristics Irradiation ; Nano- ; Ion ; Materials science ; Thin film ; Radiochemistry ; Analytical Chemistry (journal) ; Nuclear chemistry ; Nanotechnology ; Chemistry ; Physics ; Composite material ; Nuclear physics ZnO doping and properties ; Semiconductor materials and devices ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Kay Hadrick | Panangattukara Prabhakaran Praveen Kumar | Taeho Kim
Source: Journal of Nanotheranostics (article, 2025-10-04)
Field: Materials Science — Materials Chemistry

Nanoceria as Next-Generation Immunotherapeutics: Applications in Chronic Inflammation, Cancer, and Tissue Repair The immune system is crucial in protecting against disease, but it can also contribute to chronic illnesses when it malfunctions, with different conditions involving either inflammation or immune suppression. Current treatments often fall short due to limited effectiveness and side effects. Nanomedicine, particularly cerium oxide nanoparticles (nanoceria), offers promising potential due to its unique therapeutic properties and role in modulating macrophages. Nanoceria (<5 nm) possess the catalytic ability to mimic natural enzymes such as superoxide dismutase, peroxidase, and catalase, enabling effective scavenging of reactive oxygen species (ROS), which play a central role in the pathogenesis of chronic inflammation and cancer. This review comprehensively summarizes the current advances in the application of nanoceria for inflammatory and anti-inflammatory therapy, including their modulatory effects on immune cell activation, cytokine production, and resolution of inflammatory responses. We discuss the mechanisms underlying their immunomodulatory actions in various disease contexts, such as rheumatoid arthritis, women's health conditions (e.g., endometriosis), wound healing, and cancer. Additionally, the review highlights biocompatibility, therapeutic efficacy, adaptability in imaging (theranostics), and challenges in translating nanoceria-based therapies into clinical practice. The multifunctionality of nanoceria positions them as innovative candidates for next-generation immunotherapy aimed at efficiently controlling inflammation and promoting tissue repair. Inflammation ; Immune system ; Cytokine ; Immunotherapy ; Pathogenesis ; Reactive oxygen species ; Disease Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Xizi Du | Ziyang Huang | Qi Shao | Antal Rockenbauer | Yin Yang | Yuguang Song | Y. Ma | Jiafei Mao | Yangping Liu
Source: The Journal of Physical Chemistry Letters (article, 2025-09-02)
Field: Chemistry — Spectroscopy

Acrylamide-Linked Water-Soluble Nitroxide Biradicals with Enhanced Electron–Electron Couplings for Dynamic Nuclear Polarization at 14.1 T Dynamic nuclear polarization (DNP) has emerged as a powerful technique to overcome the sensitivity limit of solid-state nuclear magnetic resonance (ssNMR) spectroscopy through polarizing agents (PAs) carrying unpaired electrons. Nitroxide biradical-based PAs have garnered great attention due to their superior DNP performance. Here, we report TJPols─water-soluble acrylamide-linked nitroxide biradicals featuring facile large-scale synthesis. These PAs yield fast polarization build-up and reduced depolarization effect in magic-angle spinning (MAS) DNP experiments at 14.1 T, compensating for the moderate DNP enhancements and thus achieving higher overall NMR sensitivity gains than AMUPol, the most widely utilized binitroxide PA. Electron paramagnetic resonance (EPR) spectroscopy and molecular dynamics (MD) simulations reveal strong electron-electron dipolar and exchange couplings, validating the strategy of introducing a double bond in the linker region to tune the DNP behaviors. Our work presents a new synthetically feasible and functionalizable scaffold for developing new generations of PAs for DNP ssNMR at medium-to-high magnetic fields. Electron ; Nitroxide mediated radical polymerization ; Polarization (electrochemistry) ; Acrylamide ; Physics ; Chemistry ; Nuclear magnetic resonance ; Materials science ; Nuclear physics ; Polymer ; Physical chemistry Advanced NMR Techniques and Applications ; Solid-state spectroscopy and crystallography ; Atomic and Subatomic Physics Research
Authors: Neha Sharma | Piyush Jha | V. K. Garg
Source: Journal of Emerging Technologies and Innovative Research (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

DEVELOPMENT OF HIGH COLOUR PURITY RED LIGHT EMITTING Sm DOPED Gd2Zr2O7 PHOSPHORS Gd₂Zr₂O₇:Sm³⁺ phosphors with varying samarium concentrations (8–24 mol%) were successfully synthesized using a conventional solid-state reaction method. X-ray diffraction (XRD) confirmed the formation of a single-phase cubic pyrochlore structure, irrespective of Sm³⁺ doping levels, indicating successful incorporation of dopant ions into the host lattice. Photoluminescence (PL) studies revealed characteristic excitation peaks at 275 nm and 409 nm, and emission peaks at 614 nm and 624 nm, corresponding to Sm³⁺ electronic transitions. The optimal PL intensity was achieved at 12 mol% Sm³⁺, beyond which concentration quenching occurred, attributed to dipole-dipole interactions as supported by Dexter’s theory. FTIR analysis further validated the material's phase purity. Thermoluminescence (TL) studies on the 12 mol% sample exhibited glow peaks at 116 °C and 240 °C. The chromaticity coordinates (x = 0.6720, y = 0.3276) confirmed a high color purity (~99.9%) in the red emission region, indicating the phosphor’s strong potential for red-emitting optoelectronic applications. Phosphor ; Doping ; Materials science ; Red light ; Optoelectronics ; Mineralogy ; Analytical Chemistry (journal) ; Chemistry ; Environmental chemistry ; Biology ; Botany Pigment Synthesis and Properties ; Luminescence Properties of Advanced Materials
Authors: Nóra Tarpataki | Andrea Keczánné-Üveges | Melinda Szalóki | Attila Bonyár
Source: Polymers (article, 2025-05-19)
Field: Chemistry — Organic Chemistry

Preparation of Few-Micron-Thick Free-Standing Au-Nanorod/UDMA-TEGDMA Nanocomposite Films by Using PVA Sacrificial Layers A method to prepare free-standing, few-micron-thick films from a dental photopolymer resin, namely UDMA-TEGDMA in a 3:1 weight ratio, doped with gold nanorods, is presented. The method is based on a sandwich structure consisting of a 4 μm thick PVA sacrificial layer, the Au-nanorod/UDMA-TEGDMA nanocomposite layer, and glycerol, all spin-coated sequentially onto a glass slide. Glycerol serves as a cover layer to shut out oxygen during photopolymerization, while the water-soluble PVA enables the subsequent detachment of the nanocomposite film by simple immersion into a liquid bath. Layer thicknesses were controlled by profilometry, while the presence of homogeneously dispersed gold nanorods was confirmed by optical spectroscopy and dark-field optical microscopy. A total of five similar spin-coating scenarios were tested, out of which two approaches produced positive results, with final nanocomposite layer thicknesses in the 2.5-4 μm range, which is smaller than the usual thickness of the oxygen inhibition layer (OIL) commonly present in these types of resins. Optimization of these technological processes and parameters to control film thickness and consistency is discussed in detail. Nanorod ; Materials science ; Nanocomposite ; Photopolymer ; Layer (electronics) ; Chemical engineering ; Coating ; Composite material ; Nanotechnology ; Polymerization ; Polymer Photopolymerization techniques and applications ; Dental materials and restorations ; Surface Modification and Superhydrophobicity
Authors: Yin‐Man Song | Mengwei Wang | Hang Liu | Ting Ding | Jing Jiang | Peili Gao | Kar Wei Ng | Shuangpeng Wang
Source: ACS Applied Nano Materials (article, 2025-08-18)
Field: Materials Science — Materials Chemistry

Dipole Decoration of ZnO Nanoparticle-Based Electron Transport Layer for Efficient Electron Injection in Quantum Dot Light-Emitting Diodes Charge transport represents a critical determinant for achieving high-performance quantum dot light-emitting diodes. In conventional sandwich-structured devices, interfacial state formation due to mismatched material properties across functional layers compromises carrier transport and recombination dynamics. Here, we demonstrate a surface state engineering strategy for ZnO nanoparticles (NPs)-based electron transport layers (ETLs) via sequential ozone treatment and 2-hexanol spin coating. Solution-prepared ZnO NPs possess a large surface area and abundant surface defect states. This approach achieves atomic-scale modification of the ETL/quantum dot (QD) interface without introducing additional dielectric layers, thereby mitigating carrier loss from the defect states. The results reveal that anchored 2-hexanol molecules reconfigure the surface dipole moment of the ZnO NP film, introducing an elevated vacuum level alignment, which facilitates efficient electron injection while concomitantly suppressing exciton quenching at the ETL/QD interface. The optimized device achieves an 11% improvement in the device’s maximum power efficiency (from 16.1 to 17.9 lm/W) and about 3-fold extension in operational lifetime (from 8 to 26 h) at an initial luminance of 2000 cd/m2. This surface modification strategy for ZnO NPs highlights the significance of ETL/QD interface engineering and provides a feasible solution for device optimization. Quantum dot ; Electron ; Optoelectronics ; Layer (electronics) ; Diode ; Materials science ; Dipole ; Nanoparticle ; Electron transport chain ; Light-emitting diode ; Nanotechnology ; Physics ; Chemistry Quantum Dots Synthesis And Properties ; ZnO doping and properties ; Chalcogenide Semiconductor Thin Films
Authors: Vinod Kumar
Source: Journal of Research in Chemistry (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Mechanistic insights into the oxidation of 2,6-diphenylpiperidine-4-one and its 3-methyl derivative using transition metal oxidants The redox behavior of transition metal ions plays a pivotal role in modern inorganic and organic chemistry, particularly in oxidation processes involving complex organic molecules. In this study, a detailed kinetic and mechanistic investigation was conducted on the oxidation of 2,6-diphenylpiperidine-4-one and its 3-methyl-substituted analog using three manganese-based oxidants: Mn(III), Mn(IV), and Mn(VII), in acidic aqueous media. The primary aim was to explore the effect of both metal oxidation state and substrate structure on the oxidation kinetics, mechanistic pathway, and thermodynamic feasibility of the reactions. UV-Visible spectrophotometry was employed to monitor the oxidation reactions under pseudo-first-order conditions, where the substrate was present in large excess over the oxidant. All three manganese oxidants exhibited first-order dependence on substrate concentration, but the magnitude of the rate constants varied significantly, with Mn(IV) showing the highest reactivity followed by Mn(III) and Mn(VII). The substitution of a methyl group at the 3-position of the piperidone ring significantly reduced the oxidation rate, indicating the influence of steric hindrance and electronic effects on transition state formation. Temperature-dependent studies were used to calculate activation parameters (ΔH*, ΔS*, and ΔG*) using the Eyring equation, revealing distinct enthalpic and entropic characteristics for each oxidant. Mn(IV)-mediated reactions were marked by high enthalpic and positive entropic contributions, supporting an inner-sphere mechanism, whereas Mn(VII) exhibited lower enthalpy and negative entropy, favoring an outer-sphere electron transfer pathway. The variations in reaction conditions such as acidity, ionic strength, and solvent polarity had a substantial impact on the rate constants, underlining the importance of the reaction medium in influencing oxidation dynamics. Product analysis via GC-MS confirmed the formation of key oxidation products such as pyrrolidine-3-carboxylic acid and amino dicarboxylic acid derivatives, consistent with oxidative ring-opening mechanisms. The results provide valuable mechanistic insights and demonstrate how minor structural changes in both oxidant and substrate can significantly alter the oxidation behavior of nitrogen-containing heterocycles. Transition metal ; Derivative (finance) ; Chemistry ; Metal ; Combinatorial chemistry ; Organic chemistry ; Catalysis ; Business Oxidative Organic Chemistry Reactions ; Electron Spin Resonance Studies ; Inorganic and Organometallic Chemistry
Authors: Mir Mehdi Hashemi | Farzane Hasheminia | Sadegh Sadeghzadeh
Source: Research Square (preprint, 2025-03-31)
Field: Materials Science — Surfaces, Coatings and Films

Alkyd Coated Laser-Induced Graphene Patches For Corrosion Resistance of Metal Substrates Alkyd ; Graphene ; Corrosion ; Materials science ; Metal ; Laser ; Nanotechnology ; Metallurgy ; Composite material ; Optics ; Coating ; Physics Surface Modification and Superhydrophobicity ; Graphene research and applications ; Corrosion Behavior and Inhibition
Authors: Manjeet Bhatia
Source: ChemRxiv (preprint, 2025-07-02)
Field: Chemistry — Organic Chemistry

DFT Investigation of 1-Hydroxycyclohexyl Phenyl Ketone (Irgacure 184): Unraveling Molecular Structure and Chemical Reactivity In this study, quantum mechanical calculations are performed using the density functional theory (DFT) method B3 LYP functional and the set of 6-311 ++ G (d, p) basis to investigate the structural, chemical reactivity, and stability properties of 1-hydroxycyclohexyl phenyl ketone (Irgacure 184). 1-hydroxycyclohexyl phenyl ketone is a widely used photoinitiator in UV- curable formulations, playing a crucial role in initiating polymerization reac- tions. Through a comprehensive computational analysis, the electronic struc- ture and reactivity parameters, such as proton affinity, ionization potential (IP), chemical potential (µ), chemical hardness (η) and softness (σ), frontier molecular orbitals of HOMO-LUMO, electrophilic index (ω) and electronega- tivity (χ) of 1-hydroxycyclohexyl phenyl ketone have been elucidated in gas and aqueous medium. Molecular stability arising from delocalization or hyper- conjugation interactions and charge delocalization has been investigated using natural bond orbital (NBO) analysis. From the reported data, it is observed that the data on chemical reactivity from Koopmans’ approximation hold well with the DFT-computed data in aqueous medium calculations. Reactivity (psychology) ; Ketone ; Chemistry ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Medicine Organic Chemistry Cycloaddition Reactions
Authors: Youngkyun Jung | Shi‐Hyun Seok | Minki Jun | K. B. Lee | Yun Lee | Seungchul Kim | Keunsu Choi | Jin Young Kim | Jae‐Woo Choi
Source: Advanced Functional Materials (article, 2025-07-30)
Field: Chemistry — Organic Chemistry

Protophilic TiO <i> <sub>x</sub> </i> /Ti <sub>3</sub> C <sub>2</sub> T <i> <sub>z</sub> </i> Nanosheets for Hyper‐Efficient Closed‐Loop Pd Recycling Abstract Sustainable recovery and upcycling/recycling of palladium (Pd) remain critical challenges for industrial competitiveness and environmental protection. However, conventional adsorbents struggle to provide efficient solutions due to their limited performance across diverse pH conditions. Herein, protophilic is presented TiO x /Ti 3 C 2 T z nanosheets (NSs) engineered by incorporating unsaturated titanium oxide (TiO x ) nanoclusters, which revolutionize Pd recovery through a unique adsorption–redox mechanism. The TiO x /Ti 3 C 2 T z NSs exhibit a high maximum Pd(II) adsorption capacity of 1983.3 mg g −1 and achieve ≈100% recovery efficiency even at ultra‐trace concentrations of 100 µg L −1 . Their exceptional protophilicity and strong reducing capability ensure selective Pd(II) reduction to Pd(0) over a wide pH range, followed by fusion‐induced precipitation into large particles that are easily separable by filtration. The NSs retain over 98.7% of their performance after a regeneration cycle, confirming excellent structural stability and reusability. Notably, Pd‐loaded NSs function as efficient electrocatalysts for hydrogen evolution, achieving a low overpotential of 39 mV at −10 mA cm −2 and a mass activity of 0.19 A mg −1 , comparable to commercial Pd/C catalysts. This breakthrough establishes a new paradigm for sustainable precious metal recovery, strengthening global resource security and advancing the circular economy. Materials science ; Crystallography Nanomaterials for catalytic reactions ; MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques
Authors: G. Hassan | Arafa M.S. Meshref | Mohamed M.A. Zeinhom | A. Abdelwahed | Dalia M. El-Husseini
Source: Journal of Food Science and Technology (article, 2025-11-10)
Field: Materials Science — Materials Chemistry

A novel NiCoFe LDH-based aptasensor for rapid colorimetric detection of Staphylococcus aureus in milk Abstract Foodborne pathogens, especially Staphylococcus aureus ( S. aureus ), pose a major risk to public health. The currently employed methods to detect such a microorganism are often time-consuming and require specialized equipment. To overcome these obstacles, we designed a nanozyme-based colorimetric aptasensor that employs a simple platform to facilitate the rapid detection of S. aureus in milk. It utilizes a DNA aptamer functionalized NiCoFe-layered double hydroxide (LDH) nanoparticles that can bind specifically to the S. aureus outer membrane. NiCoFe-LDH nanoparticles are utilized as peroxidase enzyme mimics that can oxidize the TMB substrate leading to a blue color. The DNA aptamers’ binding on the surface of NiCoFe-LDH led to an enhancement of the nanozyme activity. Hence, upon the presence of the S. aureus , the aptamers detached from the NiCoFe-LDH NPs to bind to their targeted molecule resulting in lower color intensity. Under optimal conditions, the aptasensor could detect 10 CFU/mL of S. aureus with high specificity. To our understanding, this is the first report of an aptasensor based on NiCoFe-LDH nanozyme for the detection of S. aureus . Aptamer ; Colorimetry ; Substrate (aquarium) ; DNA ; Nanoparticle ; Hydroxide ; Fluorescence Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Nanocluster Synthesis and Applications
Authors: Oliver Opaluch | Sebastian Westrich | Nimba Oshnik | Philipp Fuchs | Jan Fait | Sandra Wolff | Harry Biller | Mandy Sendel | Christoph Becher | Elke Neu
Source: MRS Communications (article, 2025-06-13)
Field: Materials Science — Materials Chemistry

Medusa 84 SiH - A novel high selectivity electron beam resist for diamond quantum technologies Abstract We investigate the novel electron beam resist Medusa 84 SiH by Allresist GmbH (Germany) for nanostructuring of single crystal diamond and its effects on the spin properties of nitrogen vacancy (NV) centers in nanopillars as prototypes for photonic structures. We find contrast curves comparable to previously employed resists (Hydrogen silsequioxane FOx). We present a selectivity for diamond etching of 11 to 12. Using an adhesion-promoting silicon interlayer potentially enables fabrication yields of up to 96%. We measure $$T_2$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>T</mml:mi> <mml:mn>2</mml:mn> </mml:msub> </mml:math> times of up to $$\sim$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mo>∼</mml:mo> </mml:math> 25 $$\mu$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mi>μ</mml:mi> </mml:math> s before and after processing, demonstrating that the manufactured structures are usable for diamond-based quantum sensing. Graphical abstract Materials science ; Resist ; Diamond ; Selectivity ; Cathode ray ; Engineering physics ; Electron ; Optoelectronics ; Nanotechnology ; Composite material ; Nuclear physics ; Physics Diamond and Carbon-based Materials Research ; Semiconductor materials and devices ; Electronic and Structural Properties of Oxides
Authors: Sarah Spreckelmeyer | Sophie R. Thomas | Franziska Schuderer | Catarina I. G. Pinto | Ana Luiza de Andrade Querino | Mihyun Park | Christopher Geppert | C. Gorges | Filipa Mendes | Angela Casini
Source: ChemRxiv (preprint, 2025-04-17)
Field: Chemistry — Organic Chemistry

N-Heterocyclic Carbenes as Ligands to 198Au(I) Radiolabeled Compounds: a New Platform for Radiopharmaceutical Design The application of Au(I) ions in pharmaceuticals, including in nuclear medicine, is limited by their instability towards reduction in vivo. The gold radionuclide 198Au with a half-life of 2.7 days emits gamma radiation ideal for diagnostic purposes and also generates β- particles suitable for effective cancer radiotherapy, making it a perfect nuclide for ‘theranostics’. Here, we explore N-heterocyclic carbene (NHC) organometallic chemistry to stabilize 198Au(I) in radiopharmaceuticals. Thus, different Au(I) NHC compounds featuring different scaffolds have been selected for 198Au radiolabeling. Two new benzimidazol-2-ylidene Au(I) complexes bearing peptide ligands enabling blood brain barrier translocation in vitro have also been synthesized and their radiolabeling attempted. The obtained proof-of-concept results showed that NHCs are suitable ligands to achieve isotope exchange in Au(I) complexes, with imidazole derivatives being particularly stable, also in the presence of AuCl(THT) and human serum albumin. Overall, our work reveals the still untapped potential of organometallic chemistry in radiopharmaceutical design. Chemistry ; Combinatorial chemistry ; Radiochemistry ; Stereochemistry N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Asymmetric Hydrogenation and Catalysis ; Chemical Reactions and Isotopes