jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Suiying Ye | Clifford E. Soll | Wanqing Cao | Benjamin Choiselat | Ramsha Khan | Tero‐Petri Ruoko | Yinyin Bao
Source: ACS Polymers Au (article, 2025-11-05)
Field: Materials Science — Materials Chemistry

Polymerization-Inhibited Twisted Intramolecular Charge Transfer for Strong Molecular Aggregate Emission Molecular fluorophores exhibiting intramolecular charge transfer (ICT) processes are of great interest across diverse fields, as engineering electron donor or acceptor groups enables control over fluorescence intensity and emission color. However, the fluorescence quantum yield is often decreased by the formation of twisted intramolecular charge transfer (TICT) states. Conventional strategies for reducing TICT effects typically require toxic, expensive reagents and complex syntheses. Here, we present a simple and robust approach that leverages electron-rich, rigid polymer chains to suppress the TICT of naphthalimide-based fluorophores, achieving strong molecular emission in aggregate and solid states. The polymerization-inhibited TICT strategy imparts strong aggregation-induced emission (AIE) behavior in the resulting oligomers and polymers, regardless of the inherent AIE activity of the fluorophore, yielding solid-state photoluminescence quantum yields of up to 0.80. Moreover, the TICT inhibition upon aggregation was indicated simultaneously by the significant blue shift of the emission wavelength as well as by the increased fluorescence lifetime. This work establishes a cost-efficient and versatile methodology for developing highly emissive materials with potential in optoelectronics, such as luminescent solar concentrators and waveguides. We anticipate expanding this approach to a wider range of TICT dyes beyond naphthalimide derivatives. Intramolecular force ; Fluorescence ; Quantum yield ; Photoluminescence ; Charge (physics) ; Luminescence ; Electron transfer ; Fluorophore ; Molecule Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Photochemistry and Electron Transfer Studies
Authors: Christophe Massard | Vincent Raspal | Christelle Blavignac | Claire Szczepaniak | Komla Oscar Awitor
Source: Advances in Nanoparticles (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

An Ultrafast and Post-Treatment Free Method of Zinc Oxide Nanoparticles Synthesis Using Anodic Oxidation Zinc oxide (ZnO) nanoparticles are easily prepared from zinc solid using an electrochemical technique. A quick anodic oxidation under constant voltage of a zinc foil in an aqueous potassium chloride electrolyte leads to the fabrication of ZnO nanoparticles in a single-step process at room temperature and without the use of controversial chemical reagents. The crystallographic structure of the fabricated nanoparticles is characterized using X-ray diffraction (XRD) spectroscopy. Field emission scanning electron microscopy (FESEM) and transmission electron microscopy (TEM) are used to reveal the morphology and aggregate size of the nanopowder. The energy dispersive spectra obtained from the SEM-EDS confirm that the sample prepared is in the ZnO phase. The photocatalytic property of the synthesized ZnO nanoparticles is evaluated in studying the degradation of the Acid orange 7 (AO7) organic dye in the presence of the ZnO nanoparticles as a catalyst under UV-visible irradiation. Zinc ; Anode ; Nanoparticle ; Anodic oxidation ; Materials science ; Oxide ; Ultrashort pulse ; Inorganic chemistry ; Metallurgy ; Chemistry ; Nanotechnology ; Electrode ; Physical chemistry ZnO doping and properties ; Copper-based nanomaterials and applications ; Electronic and Structural Properties of Oxides
Authors: Jingyan Xu | Raphael Kircher | Román Picazo‐Frutos | Dmitry Budker | Danila A. Barskiy
Source: ChemRxiv (preprint, 2025-08-25)
Field: Materials Science — Materials Chemistry

In situ Zero- to Ultralow-field Control of Spin Orders in Hyperpolarized Organic Solvents Zero- to ultralow-field (ZULF) NMR promises chemical sensing with portable devices, but weak thermal polarization and low natural isotopic abundance of heteronuclei limit its sensitivity. Here we combine Signal Amplification by Reversible Exchange (SABRE) and SABRE-relay with in situ ZULF NMR detection, and introduce optimized field-cycling pulse sequences and sample geometry to deliver label-free J-spectra from neat solvents. We achieve single-shot J-spectra of [15N]-acetonitrile (MeCN) at natural abundance (∼0.35 %) with SNR of ∼500 in neat acetonitrile and additionally resolve the rare isotopologues [1-13C,15N]-MeCN and [2-13C,15N]-MeCN (∼0.004 %). In acetonitrile-d3, we observe 15N–2H J-spectra, demonstrating sensitivity to quadrupolar nuclei, and also obtain single-shot spectra of natural-abundance [15N]-pyridine in pyridine. The elimination of sample shuttling minimizes relaxation losses and enables precise spin-order manipulation, while scalable, magnet-free hardware supports non-invasive measurements through metal enclosures. These results establish hyperpolarized ZULF NMR as an information-rich practical platform for solvent fingerprinting at natural isotopic abundance, paving the way for inline process analysis. In situ ; Zero (linguistics) ; Spin (aerodynamics) ; Condensed matter physics ; Materials science ; Field (mathematics) ; Physics ; Nuclear magnetic resonance ; Chemistry ; Organic chemistry ; Thermodynamics ; Mathematics Solid-state spectroscopy and crystallography ; Electron Spin Resonance Studies ; Advanced NMR Techniques and Applications
Authors: Sewanu Stephen Godonu | David Brown | Aafrin Steffi
Source:  (review, 2025-04-16)
Field: Materials Science — Materials Chemistry

Catalytic ROS Therapy in Glioblastoma: A Review of the Disruptive Strategy to Target Telomerase, Induce Apoptosis, and Redefine Cancer Treatment Glioblastoma (GBM) remains a formidable challenge in neuro-oncology, necessitating innovative therapeutic strategies. Catalytic reactive oxygen species (ROS) therapy emerges as a disruptive approach, leveraging oxidative stress to selectively target tumor vulnerabilities. This review explores the mechanistic foundations of ROS therapy, including telomerase inhibition, apoptosis induction, and disruption of redox homeostasis. Advanced delivery strategies, including nanoparticle-based platforms and gene therapy, improve therapeutic effectiveness. Preclinical and emerging clinical evidence underscore the potential of ROS-based interventions, particularly in synergy with immunotherapy and radiotherapy. Overcoming resistance mechanisms via antioxidant pathway modulation and AI-driven therapy personalization could improve its clinical application. Catalytic ROS therapy provides a paradigm change, providing a new option for precision medicine in GBM therapy. Telomerase ; Glioblastoma ; Apoptosis ; Cancer research ; Cancer ; Cancer therapy ; Reactive oxygen species ; Medicine ; Chemistry ; Biology ; Internal medicine ; Cell biology ; Biochemistry ; Gene Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanocluster Synthesis and Applications
Authors: C. Kyriacou | Thanh V. Q. Nguyen | Werngard Czechtizky | Enrique Gómez‐Bengoa | Arkaitz Correa
Source: Advanced Synthesis & Catalysis (article, 2025-09-19)
Field: Chemistry — Organic Chemistry

Iron‐Catalyzed Stereoselective C–H Acylation of 2‐Acetamido Acrylates An iron‐catalyzed oxidative acylation of acylamido acrylates with abundant aldehydes has been developed. The use of mono N‐protected amino acids results in the unusual assembly of α,β ‐unsaturated compounds in a predictable (Z)‐stereoselective fashion, thereby offering a complementary tool toward the synthesis of unnatural γ ‐carbonyl α‐amino acid derivatives. Density functional theory studies provide insights into the stereodetermining step of the radical reaction pathway. Acylation ; Stereoselectivity ; Oxidative phosphorylation ; Density functional theory ; Amino acid ; Radical Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions ; Asymmetric Hydrogenation and Catalysis
Authors: Ibrahim S. El-Hallag | Ahmad Alowais | El-Sayed El-Badawey H. El-Mossalamy
Source: Analele Universităţii "Ovidius" Constanţa. Seria Chimie/"Ovidius" University Annals of Chemistry (article, 2025-07-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Specific capacitance and electrochemical properties of charge transfer complex of 4,4’-bipyridine with a benzoquinone derivative Abstract This study investigates the specific capacitance and electrochemical properties of a charge-transfer (CT) complex formed between 4,4′-bipyridine (BPy) and 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ), focusing on its potential application as a redox-active component in advanced energy storage systems. A comprehensive series of electrochemical analyses was conducted to elucidate the electronic interactions and capacitive behavior of BPy in the presence of DDQ. Cyclic voltammetry (CV) revealed enhanced pseudocapacitive behavior, attributed to synergistic charge-transfer interactions between the nitrogen centers of BPy and the electron-deficient carbonyl groups of the nonequivalent derivative. The presence of C≡N and Cl substituents on the quinone ring was found to significantly influence the redox potentials and modulate the π–π* and n–π* charge-transfer processes, thereby affecting the electron density distribution within the molecular complex. Notably, the BPy–DDQ complex exhibited a high specific capacitance, reaching up to 114 F/g at a scan rate of 0.4 V/s, which is ascribed to enhanced charge delocalization and improved interfacial conductivity. Morphological analysis using scanning and transmission electron microscopy (SEM and TEM) further revealed the nanostructured features of the CT complex. These findings highlight the potential of BPy–DDQ complex as tunable, redox-active materials for next-generation supercapacitors and other electrochemical energy storage applications. Electrochemistry ; Cyclic voltammetry ; Supercapacitor ; Capacitance ; Redox ; Quinone ; Delocalized electron ; Electrode ; Electron transfer Supercapacitor Materials and Fabrication ; Organic Light-Emitting Diodes Research ; Conducting polymers and applications
Authors: Tanaka Ndongwe | Xavier Siwe‐Noundou | Gauta Gold Matlou | Stéphanie Bessoles | Johanne Séguin | Cyrille Richard | Nathalie Mignet | Yohann Corvis | Bwalya A. Witika
Source: ChemNanoMat (article, 2025-10-28)
Field: Materials Science — Biomaterials

Nanomaterial‐Based Precision Medicine for Breast Cancer Diagnosis and Treatment There has been a recent paradigm shift among scientists concerning the development of novel anticancer diagnostic and treatment agents. The interest lies in the utilization of nanomedicine which has triggered significant attention in cancer research. At present, nanomedicine has transformed the current landscape of science through the use of numerous nanoformulations not only in cancer diagnosis but also in treatment. Nanoformulations including but not limited to polymeric, lipidic, metallic, crystal, and quantum dots nanomaterials have been demonstrated to play a pivotal role in circumventing major challenges associated with anticancer medications such as targeting cancer cells and reducing side effects. The use of nanomaterials in cancer is largely attributed to their distinct tunable features such as small size, improved drug loading, high sensitivity, high surface area‐to‐volume ratio, and site specificity, all of which are key in the development of next‐generation antitumoural formulations. Additionally, the versatility of these nanomedicine formulations extends to the overall improvement of the bioavailability of antitumoural medicines. Consequently, researchers are investigating the potential use of nanomaterials in oncology to improve tumor diagnosis and treatment. This article focuses on the potential role of nanomedicines in breast cancer diagnosis and treatment using polymeric, lipidic, metallic, organic, quantum dot nanomaterials which are promising for innovant therapies and personalized nanomedicine. Nanomedicine ; Breast cancer ; Cancer ; Precision medicine ; Cancer treatment ; Personalized medicine ; Anticancer drug Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Advanced Nanomaterials in Catalysis
Authors: P. Patel | Kuldeep Ganju | Ganesh Prasad Patel
Source: International Journal of Pharmaceutical Research and Applications (article, 2025-02-01)
Field: Chemistry — Organic Chemistry

Synthesis, Characterization and Antioxidant Action of Benzothiazole Based Compounds The objective of the present work was to synthesize novel benzothiazole derivatives and evaluate their antioxidant action in vitro. The multistep reaction pathway comprised of synthesizing three intermediate compounds and final compound was obtained by reaction with various aromatic aldehydes. The synthesized compounds (7a-e) were subjected to in vitro determination of antioxidant potential in terms of hydrogen donating or radical scavenging ability using the stable free radical DPPH and hydroxy radical scavenging using IronEDTA. It was observed from the result of DPPH scavenging that the presence of electron withdrawing substitution decreased the ability of the compounds to inhibit DPPH. The order of electronegativity affected the DPPH scavenging (Br &gt;Cl&gt; NO2). On the other hand electron donating substituent (OH) in the compound improved the DPPH scavenging activity. The unsubsituted compound (7a) was found to be having a better antioxidant action in comparison to 7c, 7d and 7e. To conclude, the study was able to design novel benzothiazole derivatives with significant antioxidant action. Benzothiazole ; Antioxidant ; Characterization (materials science) ; Chemistry ; Action (physics) ; Combinatorial chemistry ; Biochemistry ; Nanotechnology ; Materials science ; Physics Synthesis and biological activity
Authors: Stephen J. Sujansky | Samantha A. Burgess | Xiaoshen Ma
Source: ChemRxiv (preprint, 2025-07-15)
Field: Chemistry — Inorganic Chemistry

A practical solution to achieve the elusive etherification of bicyclo[1.1.1]pentyl alcohols Since the first synthesis of bicyclo[1.1.1]pentane (BCP) analogues in the 1960s, both the academic and industrial communities have continued to deliver novel transformations and synthetic strategies that provide access to diverse polysubstituted BCPs. Despite these efforts, access to ether-substituted BCPs via direct etherification of a BCP-alcohol remains a significant challenge. Here, we detail our approach toward overcoming this limitation by exploiting trichloroacetimidate reactivity under acidic conditions, obviating the intrinsic base-mediated decomposition pathway which previously limited the syntheses of BCP alcohols. This is the first general synthesis of BCP ethers via direct alkylation of BCP alcohols. Bicyclic molecule ; Chemistry ; Computer science ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Oxidative Organic Chemistry Reactions ; Asymmetric Synthesis and Catalysis
Authors: Safaa Sabri Najim | Zaidon T. Al-aqbi | Einas A. Abood | Salim Albukhaty | Ghassan M. Sulaiman | Hassan T. Abdulsahib
Source: Analytical Methods in Environmental Chemistry Journal (article, 2025-12-01)
Field: Chemistry — Analytical Chemistry

Analysis of bioaccumulation of multi-elements in commonly consumed medicinal plants with functionalized mesoporous silica nanoparticles using flame atomic spectroscopy Herbal medicines and medicinal plants are widely used worldwide. In this Study, thiol-functionalized mesoporous silica nanoparticles (HS-MSNs) were used as adsorbents for the extraction of metal composition in four medicinal plants by the micro solid-phase extraction method (µ-SPE). The metal concentration was determined using flame atomic absorption spectroscopy (F-AAS) and a flame atomic-emission spectrophotometer (F-AES) after a digestion procedure was applied to all medicinal plants. Concentrations of eleven potentially toxic (Ba, Cd, Cr, Cu, Fe, Pb, and Zn) and essential elements (Ca, Na, Li, K) in samples from Maysan Governorate, Iraq, were measured using the proposed method. The relative standard deviation (RSD%), extraction recovery (R%), and preconcentration factor were obtained at less than 5%, more than 95%, and 5, respectively (linear range and LOD for Cd (0.1-0.4 µg mL-1; 0.03 µg mL-1) and Pb (0.4-1.6 µg mL-1; 0.11 µg mL-1). The study aims to determine the presence of various metals in herbal medicines and medicinal plants, including Curcuma longa, Zingiber officinale, Cinnamomum cassia, and Cuminum cyminum. The validation method was verified using spinach leaves (Certified Reference Material CRM 1570a), which showed acceptable agreement with the values of the spinach leaves CRM sample for Cd, Cu, and Zn. The results showed that a quick, efficient, simple, reliable, and straightforward method for estimating multiple elements in herbal medicines and medicinal plants was obtained using the HS-MSNs adsorbent and the µ-SPE procedure. Medicinal plants ; Extraction (chemistry) ; Curcuma ; Relative standard deviation ; Atomic absorption spectroscopy ; Spinach ; Adsorption ; Glycyrrhiza Heavy Metals in Plants ; Heavy metals in environment ; Analytical chemistry methods development
Authors: Divya Chauhan | Chandan Maity
Source: Materials Advances (article, 2025-11-07)
Field: Materials Science — Biomaterials

A light responsive single amino acid-based supramolecular hydrogel for photo-controlled vitamin release A light-responsive tyrosine-derived hydrogelator forms a thixotropic supramolecular hydrogel that encapsulates vitamin B 12 . It enables light-triggered vitamin release, offering a promising platform for controlled vitamin delivery. Supramolecular chemistry ; Thixotropy ; Vitamin ; Amino acid ; Vitamin D and neurology Supramolecular Self-Assembly in Materials ; Hydrogels: synthesis, properties, applications ; Polydiacetylene-based materials and applications
Authors: Soumi Das
Source: MolModSim connect. (article, 2025-10-17)
Field: Chemistry — Organic Chemistry

Unraveling Conformational Thermodynamics of Ligand Binding to Fluoride Riboswitch Aptamer: Implications for Therapeutic Design Riboswitches are structured non-coding mRNA segments in which ligand binding to an aptamer domain induces conformational changes in a downstream expression platform to regulate gene expression, positioning them as attractive targets for antimicrobial therapy. The fluoride riboswitch, found in several pathogenic bacteria, is a promising yet underexplored target despite evidence of its role in bacterial defense through fluoride ion (F⁻) binding in the presence of Mg²⁺. In this study, we investigate the conformational stability of (i) the holo form of the Thermotoga petrophila fluoride riboswitch aptamer (RNA in the presence of F⁻+Mg²⁺+K⁺) relative to (ii) the apo form (RNA in the absence of F⁻+Mg²⁺+K⁺). Conformational thermodynamic analysis reveals that the holo riboswitch is stabilized by the Ion recognition site, the Pseudoknot, and Stem 1, whereas Stem 2, Loop 1, Loop 2, and most unpaired nucleotides exhibit pronounced disorder and destabilization. Complementary docking studies identify these destabilized regions as putative binding pockets for non-cognate ligands. Together, these findings provide structural and thermodynamic insights into fluoride riboswitch–ligand interactions, guiding the design of nucleic acid–targeted therapeutics, including RNA-modulating drugs and engineered aptamers. Future in vitro and in vivo validation will be critical for translating these computational predictions into novel strategies to combat antimicrobial resistance. Riboswitch ; Aptamer ; Thermotoga maritima ; Fluoride ; Rational design ; Conformational change ; Ligand (biochemistry) ; Nucleotide ; Allosteric regulation Click Chemistry and Applications ; Chemical Synthesis and Analysis ; RNA and protein synthesis mechanisms
Source: International Research Journal of Modernization in Engineering Technology and Science (article, 2025-09-02)
Field: Chemistry — Spectroscopy

Recent Trends in the Development and Validation of HPLC Methods for Antiretroviral Drugs: Challenges and Opportunities The accurate quantification of antiretroviral drugs (ARVs) is critical for ensuring therapeutic efficacy, monitoring patient adherence, and minimizing adverse effects in HIV treatment.High-performance liquid chromatography (HPLC) has emerged as a gold standard analytical technique for the determination of ARVs due to its sensitivity, specificity, and versatility.This review highlights recent trends in HPLC method development and validation for ARVs, focusing on advancements in detection techniques, sample preparation, and method optimization.Additionally, the challenges associated with matrix interference, regulatory compliance, and the analysis of fixed-dose combinations are discussed.The review also explores emerging opportunities, such as the integration of artificial intelligence (AI), miniaturization, and green chemistry, which are poised to revolutionize ARV analysis.By addressing these challenges and leveraging new technologies, HPLC methods can continue to play a pivotal role in advancing HIV treatment and global health outcomes. Human immunodeficiency virus (HIV) ; Drug development ; Computer science ; Data science ; Medicine ; Pharmacology ; Drug ; Virology Analytical Chemistry and Chromatography ; HIV/AIDS drug development and treatment ; Analytical Methods in Pharmaceuticals
Authors: Nowsheenah Farooq | Athar Adil Hashmi
Source: ChemistrySelect (article, 2025-10-31)
Field: Materials Science — Materials Chemistry

Molecular Design and Functional Engineering of POPs and MOFs for Advanced Radioactive Iodine Sequestration Abstract The accumulation of radioactive iodine in nuclear industry waste poses a serious threat to environmental and human health, necessitating highly efficient capture technologies. Porous organic polymers (POPs) and metal–organic frameworks (MOFs) have emerged as leading candidates due to their high surface areas, tunable pore structures, versatile chemistries, and robust thermal and chemical stabilities. This review provides a comprehensive overview of recent advances in tailoring POPs and MOFs for iodine capture. Key strategies include optimizing surface area and pore volume, incorporating heteroatom‐rich linkers and functional groups to create strong binding sites, and employing post‐synthetic modifications and composite architectures to enhance performance. The integration of computational modeling with experimental validation has accelerated the discovery of next‐generation adsorbents. Beyond uptake capacity, we discuss practical aspects critical for real‐world applications, including adsorption kinetics, recyclability, irradiation and thermal stability, and cost‐effectiveness. A comparative analysis of POPs and MOFs highlights their respective strengths and challenges, particularly regarding scalability and long‐term durability under nuclear waste conditions. Finally, we identify persisting gaps, notably limited understanding of radiolytic stability, and propose promising directions for future research. Collectively, this review summarizes current strategies and underscores the pivotal role of POPs and MOFs in advancing nuclear waste remediation. Radioactive waste ; Radioactive iodine ; Lead (geology) ; Adsorption ; Metal-organic framework Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies