jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: M.S. Sunitha | Praveen Naik | K.A. Vishnumurthy | Airody Vasudeva Adhikari
Source: Polymer Engineering and Science (article, 2025-02-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis of nonlinear heteroaromatic donor–acceptor conjugated polymers: Structural, theoretical, electrochemical, and optical properties Abstract This study presents a new class of donor–acceptor (D–A) type NLO‐active polymeric materials ( P 1–4 ), bearing 3,4‐disubstituted thiophene as electron donor and 1,3,4‐oxadiazole as electron acceptor units, along with various aromatic spacers, namely: phenylenevinylene ( P 1 ), 3,4‐ethylenedioxythiophene‐EDOT ( P 2 ), naphthalene ( P 3 ), and biphenyl group ( P 4 ). Their optical and electrochemical behavior was thoroughly examined using cyclic voltammetry, UV–visible absorption spectroscopy, fluorescence emission spectroscopy, and Z‐scan technique for nonlinear optical assessments. Additionally, Density Functional Theory analysis and Molecular Electrostatic Potential mapping were carried out to understand the charge distribution and electronic structure in the repeating units of polymers. The influence of the incorporated conjugated π‐linkers on their molecular geometry and optoelectronic properties was analyzed to reveal the relationship between molecular structures and optoelectronic characteristics. Interestingly, P 1–4 exhibited distinctive electrochemical band gaps, and noteworthy optical limiting behavior attributed to efficient two‐photon absorption, demonstrating their potential for optoelectronic and photonic applications. Among the new polymers P 1–4 , P 2 displayed the highest two‐photon absorption coefficient. Highlights A class of D–A type polymers with varied aromatic π‐spacers were synthesized. New polymers were characterized as potential optical limiting materials. Electronic and charge distribution properties were studied by DFT and MESP. Optical and electrochemical studies showed suitability for nonlinear optics. TPA values are comparable to those typically found in top‐tier NLO materials. Conjugated system ; Materials science ; Nonlinear optical ; Polymer ; Electrochemistry ; Acceptor ; Nonlinear system ; Polymer chemistry ; Physical chemistry ; Composite material ; Condensed matter physics ; Chemistry ; Electrode ; Quantum mechanics Nonlinear Optical Materials Research ; Organic Electronics and Photovoltaics ; Conducting polymers and applications
Authors: Susana García‐Abellán | Asier Urriolabeitia | Víctor Polo | Manuel Iglesias
Source: Organic Chemistry Frontiers (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

<i>In situ</i> generated cobalt(<scp>i</scp>) catalyst for the efficient synthesis of novel pyridines: revisiting the mechanism of [2 + 2 + 2] cycloadditions A mild, efficient method for synthesizing functionalized pyridines using an air-stable Co( iii )-precatalyst is disclosed. DFT studies reveal the basis for chemo- and regioselectivity, highlighting the role of triplet states and intersystem crossings. Chemistry ; In situ ; Catalysis ; Cobalt ; Mechanism (biology) ; Combinatorial chemistry ; Organic chemistry Cyclopropane Reaction Mechanisms ; Synthesis and Characterization of Pyrroles ; Synthesis and Biological Evaluation
Authors: Bin Li | Yu Kang | Ziyi Zhang | Ludi Wang | Haoyu Li | L. Guo | Guo Wang | Li Wang | Xiao‐Yan Tang | Chao Xu
Source: Advanced Science (article, 2025-08-21)
Field: Chemistry — Inorganic Chemistry

On the Design of Effective Water‐Soluble Actinide‐Masking Ligands Through Ligand Structure Modulation Water-soluble actinide-masking ligands are fundamentally important for achieving efficient lanthanide/actinide separation and for the development of water-soluble f-block complexes for bioimaging and radiopharmaceutical applications. However, the underlying design principles remain largely elusive, particularly in achieving a fine balance between ligand water solubility and metal affinity/selectivity. In this study, it is demonstrated that for the well-established phenanthroline diimine ligand framework, topological modifications can preserve water solubility but introduce significant rotational energy barriers. These barriers, in turn, diminish both the metal-binding affinity and selectivity. Conversely, non-coordinating substituents play an unexpected role in modulating water solubility. Specifically, the incorporation of methylthio-flanking groups is found to significantly impair the ligand's aqueous solubility. A combination of solution- and solid-state coordination studies is employed to elucidate how structural modifications influence ligand-metal interactions. Additionally, DFT calculations provided molecular-level insights into the relationship between chemical structure, water solubility, and coordination behavior. This work offers valuable design guidelines for the development of hydrophilic ligands, with implications for selective f-block element separation and the formulation of stable, water-soluble f-block complexes. Ligand (biochemistry) ; Solubility ; Chemistry ; Selectivity ; Aqueous solution ; Metal ; Combinatorial chemistry ; Actinide ; Masking (illustration) ; Lanthanide ; Computational chemistry ; Inorganic chemistry ; Organic chemistry ; Ion ; Receptor Radioactive element chemistry and processing ; Lanthanide and Transition Metal Complexes ; Chemical Synthesis and Characterization
Authors: Teresa López-Carrasco | Marcos H. D. Guimarães
Source: Applied Physics Letters (article, 2025-06-02)
Field: Materials Science — Materials Chemistry

Atomically thin transition metal dichalcogenide nanolasers: Challenges and opportunities Low energy consumption nanolasers are crucial for advancing on-chip integrated optical interconnects and photonic integrated circuits. Monolayer transition metal dichalcogenides (TMDs) have emerged as an energy-efficient alternative to traditional semiconductor materials for nanolaser optical gain medium, promising ultralow lasing threshold powers. While several studies suggest that TMDs meet the criteria for lasing, whether true lasing has been achieved remains a topic of heavy debate within the scientific community. In this Perspective, we offer an overview of the field, outlining the key characteristics of laser light and methods for testing these properties in TMD-based devices. We then conduct a thorough review of recent reports claiming lasing, assessing the findings against established criteria for laser light emission. Finally, we discuss future research directions and applications, highlighting the key challenges that must be addressed to realize practical TMD-based nanolasers. Materials science ; Transition metal ; Optoelectronics ; Thin film ; Nanotechnology ; Chemistry ; Catalysis 2D Materials and Applications ; Quantum Dots Synthesis And Properties ; Perovskite Materials and Applications
Authors: Xia Zhou | Meng Feng | Kangli Zhang | Jiantang Li | Xirong Wang | Dongmei Wang | Banglin Chen
Source: Chemistry - A European Journal (article, 2025-01-08)
Field: Chemistry — Inorganic Chemistry

Metal‐Organic Framework with Polar Pore Surface Designed for Purification of Both Natural Gas and Ethylene The advancement of high-value CH<sub>4</sub> purification technology within the natural gas industry is paramount for industrial processes. Herein, we constructed ZJNU-402, a new porous material characterized by permanent porosity, as an effective adsorbent for separating C<sub>3</sub>H<sub>8</sub>/CH<sub>4</sub> and C<sub>2</sub>H<sub>6</sub>/CH<sub>4</sub> mixtures. The findings reveal an outstanding C<sub>3</sub>H<sub>8</sub> adsorption capacity of 68 cm<sup>3</sup> g<sup>-1</sup> and a moderate C<sub>2</sub>H<sub>6</sub> adsorption rate of 42 cm<sup>3</sup> g<sup>-1</sup>, with a notably lower CH<sub>4</sub> adsorption rate of 11 cm<sup>3</sup> g<sup>-1</sup>. Noteworthy is the exceptional selectivity of ZJNU-402 for C<sub>3</sub>H<sub>8</sub>/CH<sub>4</sub> and C<sub>2</sub>H<sub>6</sub>/CH<sub>4</sub>, standing at 375 and 31, respectively, surpassing many previously documented high-performance adsorbents and breaking the traditional trade-off between adsorption capacity and separation selectivity. Adsorption heat calculations show that compared with CH<sub>4</sub> molecules, C<sub>3</sub>H<sub>8</sub> and C<sub>2</sub>H<sub>6</sub> molecules form stronger bonds with the skeleton, resulting in excellent separation performance. In addition, the breakthrough experiment of ZJNU-402 can also completely separate the ternary component C<sub>3</sub>H<sub>8</sub>/C<sub>2</sub>H<sub>6</sub>/CH<sub>4</sub> mixture to obtain 99.95 % high-purity methane. At the same time, ZJNU-402 also has excellent structural stability, excellent recyclability, and low isosteric adsorption heat. Consequently, ZJNU-402 exhibits substantial potential for augmenting the efficacy of natural gas enrichment processes. Adsorption ; Methane ; Selectivity ; Ternary operation ; Natural gas ; Porosity ; Chemical engineering ; Molecule ; Chemical polarity ; Polar ; Metal-organic framework ; Materials science ; Chemistry ; Ethylene ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Carbon dioxide utilization in catalysis ; Carbon Dioxide Capture Technologies
Authors: Sandro Fischer | Anton Natter Perdiguero | Kelvin Lau | Alexandria Deliz Liang
Source: Nature Chemistry (preprint, 2025-02-10)
Field: Materials Science — Biomaterials

Hydrophobic tuning with non-canonical amino acids in a copper metalloenzyme Hydrophobicity controls many aspects of protein and enzyme function. Although hydrophobic tuning can be somewhat achieved with canonical amino acids, the incorporation of non-canonical amino acids further extends this ability to enable new and improved functionality. Here we engineer an aminoacyl-tRNA synthetase/tRNA pair for the site-specific genetic encoding of a set of bulky, hydrophobic amino acids, namely cyclopentylalanine, cyclohexylalanine and cycloheptylalanine. As a proof of concept, we demonstrate the utility of hydrophobic tuning based on non-canonical amino acids (ncAAs) to engineer a bacterial laccase, which is both a classical metalloenzyme and a high-value catalyst for industrial processes. The resulting mutations substantially improved the catalytic activity, particularly the turnover frequency and total turnover number. To understand this improved functionality, the redox potentials, electronic spectra and structure-function relationships were examined. Combining traditional directed evolution with ncAA-based engineering resulted in further improvements in catalysis, which were contextualized by analysing the changes imparted from these two methods. Copper ; Chemistry ; Amino acid ; Non canonical ; Stereochemistry ; Biochemistry ; Organic chemistry ; Biology Diatoms and Algae Research
Authors: Zeynep Orhan | Elif Daş | Gamze Bozkurt
Source: Journal of Materials Science Materials in Electronics (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Microemulsion synthesis of SnO2 nanoparticles and their integration in Au/n-Si/Al device structure Abstract This study reports the synthesis of tin (IV) oxide (SnO 2 ) nanoparticles (NPs) using the micro-emulsion method and its performance on n-type Si semiconductors under various operating conditions. The physical characteristics of SnO 2 were examined using XRD, SEM, TEM, and UV–Vis analysis. XRD analysis revealed that SnO 2 has a crystalline structure with an average crystallite size of 14.4 nm. The optical band gap energy of SnO 2 was determined as 3.4 eV using UV–Vis analysis. Additionally, the current–voltage (I–V) characteristics of the Au/SnO 2 /n-Si/Al and Au/n-Si/Al devices were measured in darkness to explore the influence of SnO 2 nanomaterial on their electrical parameters. From the I–V measurements, the rectification ratio, saturation current, ideality factor, and barrier height values for the SnO 2 /n-Si device were determined to be 4.35 × 10 4 (at ± 2 V), 1.96 × 10 –9 A, 1.57, and 0.81 eV, respectively. For electro-optical characteristics of the SnO 2 /n-Si device, the I–V measurements were conducted under both visible light and UV light (365 nm) conditions. The SnO 2 /n-Si device, featuring a self-powered property, exhibited superior ON/OFF ratio, responsivity, and detectivity under UV light compared to white light illumination. Therefore, we can assert that the SnO 2 /n-Si device holds significant promise for sensitive light detection applications, particularly in UV-sensitive optoelectronic devices. Microemulsion ; Materials science ; Nanoparticle ; Chemical engineering ; Nanotechnology ; Pulmonary surfactant ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors ; Copper-based nanomaterials and applications
Authors: Seonghwan Lee | Amitosh Sharma | Jae‐Hyeok Lee | Jaewoong Lim | Seung Kyu Min | Hyungphil Chun | Myoung Soo Lah
Source: Angewandte Chemie International Edition (article, 2025-07-18)
Field: Chemistry — Inorganic Chemistry

Highly Selective Adsorption of Para‐Xylene, Ethylbenzene, and Explicit Exclusion of Ortho‐Xylene from Xylene Isomers Using a Pillar‐Layered MOF with Tuned Pore Channels Xylene isomer separation is a long-standing challenge due to the nearly identical properties of para-xylene (PX), meta-xylene (MX), ortho-xylene (OX), and ethylbenzene (EB). Here, we report a rationally designed pillar-layered metal-organic framework (MOF), Ni-HDB, incorporating a cylindrical 1,4-diazabicyclo[2.2.2]octane (DABCO) pillar that blocks lateral channels and directs molecular transport through elliptical windows (3.2 × 6.7 Å<sup>2</sup>). These apertures closely match the dimensions of PX and EB, enabling kinetic sieving. As a result, Ni-HDB exhibits high selectivity for PX and EB, moderate selectivity for MX, and exclusion of OX under ambient conditions. It achieves record liquid-phase selectivities for EB/OX (1943), PX/OX (951), and MX/OX (158), along with high PX and MX adsorption capacities. Comparative studies with isoreticular analogues confirm that DABCO-driven confinement is key to enhancing size-based selectivity. Density functional theory calculations indicate kinetic preference for PX and EB, thermodynamic favorability for MX, and exclusion of OX. Ni-HDB also shows excellent thermal and structural stability, with no performance loss over ten cycles. These results highlight the importance of channel geometry in MOFs and provide a framework for developing next-generation adsorbents for energy-efficient hydrocarbon separations. Ethylbenzene ; Selectivity ; p-Xylene ; DABCO ; Chemistry ; Adsorption ; Xylene ; Octane ; Density functional theory ; Metal-organic framework ; Toluene ; Thermal stability ; Chemical engineering ; Physical chemistry ; Materials science ; Computational chemistry ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Membrane Separation and Gas Transport
Authors: Chengning Ye | Hongwu Liao | Liqiang Zhang | Zhenhong Zhu | Yufei Huang | Hanhui Lei | Liwei Wang | Jiaxian Zheng | Xiangfeng Lin | Xiaoteng Liu | Zhanhui Yuan
Source: Small Structures (article, 2025-09-02)
Field: Chemistry — Inorganic Chemistry

Harnessing Metal‐Organic Framework Composites for Improved Photocatalytic Performance As an environmentally benign approach, photocatalysis uses light energy to convert target substances, offering a powerful and versatile tool with wide‐ranging applications. Recently, metal‐organic framework (MOF)‐based composite photocatalysts have garnered considerable attention due to their high surface area, porous structure, stable framework, and tunable properties. The performance of single‐component MOF photocatalysts is often compromised by limited light absorption, rapid electron–hole recombination, and insufficient stability. To address these limitations, researchers have investigated diverse modification strategies to optimize MOFs for specific photocatalytic applications. Currently, there are a scarcity of comprehensive reviews specifically addressing MOF‐based composite photocatalysts. This review offers a comprehensive overview of MOF‐based composite photocatalysts. It categorizes these materials by type, examines their photocatalytic enhancement mechanisms, and discusses their applications in diverse photocatalytic systems. In conclusion, this review highlights key challenges and proposes strategies for the further development of MOF‐based photocatalysts. Photocatalysis ; Materials science ; Metal-organic framework ; Composite material ; Metal ; Chemistry ; Catalysis ; Metallurgy ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques ; Advanced Nanomaterials in Catalysis
Authors: Itziar Galarreta‐Rodriguez | Deborah Liguori | Eneko Garaio | Beatrice Muzzi | Laura Cervera‐Gabalda | Juan Rubio‐Zuazo | Guilherme Gomide | J. Depeyrot | Alberto López‐Ortega
Source: ACS Applied Nano Materials (article, 2025-07-02)
Field: Materials Science — Materials Chemistry

Nanoscale Engineering of Cobalt–Gallium Co-Doped Ferrites: A Strategy to Enhance High-Frequency Theranostic Magnetic Materials The nanoscale engineering of doped iron oxide magnetic nanoparticles has attracted significant interest in recent years for high-frequency theragnostic applications, where simultaneous diagnosis and therapy are required. In particular, their ability to generate localized heating under alternating magnetic fields makes them ideal candidates for magnetic hyperthermia, a noninvasive cancer treatment technique. However, understanding the complex interplay between multiple dopant cations and their impact on dynamic magnetic behavior remains a significant challenge. In this work, we present a comprehensive study on how two differently marked cations (Co<sup>2+</sup> and Ga<sup>3+</sup>) can modify both the magnetic properties of these nanoparticles and their efficiency in heat generation under alternating magnetic fields. To this end, a series of nanoparticles with the formula Co <sub><i>x</i></sub> Ga<sub>0.15</sub>Fe<sub>2.85‑<i>x</i></sub> O<sub>4</sub> (0 < <i>x</i> < 0.3) was prepared via thermal decomposition, enabling the production of monodisperse nanocrystals with high crystallinity and precise stoichiometric control. Their exhaustive structural and magnetic characterization confirmed site-selective incorporation of Ga<sup>3+</sup> into tetrahedral sites and Co<sup>2+</sup> into octahedral sites. Increasing the cobalt content within the gallium-doped framework leads to enhanced magnetocrystalline anisotropy and higher saturation magnetization, both crucial parameters for efficient heat dissipation in magnetic hyperthermia. The study further demonstrates that the dynamic magnetic response of these nanostructures is strongly influenced by the interplay between doping composition, anisotropy, and the amplitude of the applied magnetic field. These findings highlight the effectiveness of nanoscale codoping strategies in fine-tuning magnetic behavior and optimizing the performance of spinel ferrite nanoparticles for advanced biomedical and technological applications, particularly high-frequency magnetic hyperthermia. Cobalt ; Nanoscopic scale ; Materials science ; Doping ; Gallium ; Nanotechnology ; Metallurgy ; Optoelectronics Magnetic Properties and Synthesis of Ferrites ; Iron oxide chemistry and applications ; Characterization and Applications of Magnetic Nanoparticles
Authors: Himanshu Jangid | Gaurav Kumar
Source: 3 Biotech (review, 2025-03-28)
Field: Materials Science — Materials Chemistry

Ecotoxicity of fungal-synthesized silver nanoparticles: mechanisms, impacts, and sustainable mitigation strategies Ecotoxicity ; Environmental science ; Environmental planning ; Business ; Nanotechnology ; Environmental chemistry ; Chemistry ; Materials science Nanoparticles: synthesis and applications ; Chemistry and Chemical Engineering ; Nanotechnology research and applications
Authors: Md. Rashedul Islam | Shaila Afroj | Sirui Tan | S. J. Eichhorn | Kostya S. Novoselov | Nazmul Karim
Source: EcoMat (article, 2025-07-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Inkjet‐Printed Metal–Organic Frameworks for Smart E‐Textile Supercapacitors ABSTRACT Wearable electronic textiles (e‐textiles) present a transformative platform for integrating real‐time health monitoring devices into everyday garments. Despite their promise, the development of flexible, efficient, and reliable on‐body energy storage remains a major bottleneck. Inkjet printing, known for its precision and compatibility with various substrates, emerges as a viable method for fabricating energy devices on textiles. Metal–organic frameworks (MOFs) have shown great promise in prior studies for enabling flexible and high‐performance energy storage in wearable electronics. Here, we present a novel strategy for engineering metal–organic framework (MOF)‐based e‐textiles as electrodes for a solid‐state textile supercapacitor, utilizing inkjet printing technology. For the first time, standalone MOF inks were successfully deposited on textile substrates, producing highly flexible and washable conductive fabrics. These MOF‐integrated textiles functioned as supercapacitor electrodes, achieving outstanding electrochemical performance with areal and gravimetric capacitances reaching ~354 mF cm −2 and ~87 F g −1 , at a 1 mV s −1 scan rate respectively. The devices also demonstrated a high energy density of approximately 196 μW h cm −2 with a remarkable power density of ~54 385 μW cm −2 , with nearly 99% retention after 1000 charge–discharge cycles. These results establish MOF‐based e‐textiles as a promising avenue for the next‐generation of wearable energy storage systems. image Supercapacitor ; Textile ; Materials science ; Nanotechnology ; Wearable computer ; Wearable technology ; Energy storage ; Electronics ; Bottleneck ; Printed electronics ; Electrical engineering ; Computer science ; Embedded system ; Electrode ; Electrochemistry ; Engineering ; Power (physics) ; Composite material Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Yoshihiro Kon | Y. Kimishima | Kazuhisa Murata | Kazuhiro Sayama
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Selective synthesis of α,β-unsaturated aldehydes from allylic alcohols using oxidatively supplied hydrogen peroxide from electrochemical two-electron water oxidation Selective oxidation of allylic alcohols to α,β-unsaturated aldehydes using electrochemically formed hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) is performed in the presence of Pt black catalyst. In this reaction, H<sub>2</sub>O<sub>2</sub> is oxidatively supplied from the electrochemical two-electron water oxidation (2e-WOR) of an aqueous KHCO<sub>3</sub>/K<sub>2</sub>CO<sub>3</sub> mixed solution at a fluoride-doped tin oxide (FTO) anode. Geraniol was oxidized to the corresponding geranial in 86% yield with 99% selectivity when the appropriate amounts of Pt black catalyst with one equivalent of H<sub>2</sub>O<sub>2</sub> by 2e-WOR toward geraniol was employed in toluene solution at 60 °C. The H<sub>2</sub>O<sub>2</sub> by 2e-WOR can oxidize various kinds of allylic alcohols to give the corresponding aldehydes in 64-89% isolated yields. The detailed tuning of the amounts of Pt black and the rate of introduction of H<sub>2</sub>O<sub>2</sub> to the vessel allows the selective oxidation to proceed despite the low concentration of H<sub>2</sub>O<sub>2</sub> derived by 2e-WOR. Allylic rearrangement ; Hydrogen peroxide ; Chemistry ; Electrochemistry ; Aqueous solution ; Alcohol oxidation ; Aldehyde ; Organic chemistry ; Inorganic chemistry ; Catalysis ; Photochemistry ; Electrode Oxidative Organic Chemistry Reactions ; Electrocatalysts for Energy Conversion ; Ionic liquids properties and applications