jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Max Dietel | Mangish Ghosh | Hendrik Paps | Zen Shimizu | Jonas Scholl | Michael Gruber | Oliver Reiser
Source: ChemRxiv (article, 2026-03-19)
Field: Chemistry — Organic Chemistry

Photocatalytic denitrative homo-and cross-coupling of nitroalkanes towards the synthesis of alkenes Author Information Alkenes are essential motifs in natural products and synthetic molecules, but there is still a need for efficient, mild, and versatile olefination methods. Nitroalkanes, known for their wide reactivity as nucleophiles or radicals, still hold untapped potential in photocatalysis. Here, we present a unified, photocatalytic method to generate-nitroalkyl radicals by oxidizing simple, non-prefunctionalized nitronates. These radicals then add to another nitronate and undergo double denitration to produce alkenes (homo-or cross-coupling). This process takes advantage of the dual nucleophilic and electrophilic behavior of nitroalkanes and offers broad functional-group compatibility, challenging the traditional McMurry-type coupling, which cannot tolerate reducible groups. Additionally, this scalable approach demonstrates its usefulness by synthesizing medicinally important compounds like Combretastatin and lignan-type cores. Nucleophile ; Electrophile ; Oxidizing agent ; Photocatalysis ; Radical Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions
Authors: Jianbo Hu | Meiyin Wu | Jingxin Guo | Xinyuan Liu | L Chen | Manjin Shi | Haoke Zhang | Anxin Wu | Xuemei Yang | Kailu Zheng
Source:  (article, 2026-01-04)
Field: Chemistry — Organic Chemistry

Metal-Free Synthesis of Pyrrolo[2,1-a]isoquinolines as a Versatile Platform for Type I Photodynamic Therapy and Thermally Activated Delayed Fluorescence Materials Herein, we report a metal-free, acid-promoted cascade cyclization reaction for the efficient synthesis of various pyrrolo[2,1- a]isoquinolines in good to excellent yields under mild condition. This one-pot synthetic strategy features simple operation, Cascade ; Photodynamic therapy ; Fluorescence ; Reaction conditions ; Yield (engineering) Synthesis and Characterization of Pyrroles ; Synthesis and Reactivity of Heterocycles ; Catalytic C–H Functionalization Methods
Authors: Alin-Alexandru Andrei | Izabell Craciunescu | Lucian Barbu Tudoran | Rodica Turcu | George Marian Ispas | Gavril Ionel Giurgi | Alexandru Oprea | Mioara Zagrai | Cristian Sevcencu
Source: Preprints.org (preprint, 2026-03-18)
Field: Materials Science — Polymers and Plastics

Flexible Polypyrrole—Based Composite Films with Tailored Electrical and Mechanical Properties for Electrocardiographic Sensing Flexible electrode materials with tailored electrical and mechanical properties are essential for reliable electrocardiographic (ECG) sensing. In this work, p-toluenesulfonic-acid-doped polypyrrole (PPy–TSA) films were modified using polymeric and inorganic fillers, as well as their combinations (polyethylene glycol, graphene, carbon nanotubes, and zeolite), to tune their functional performance. The reference PPy–TSA film exhibits typical morphological and chemical characteristics of doped polypyrrole and serves as a reliable baseline for comparison. All composite films retain electrical conductivity within the range required for ECG applications while showing improved mechanical compliance. Based on the optimized balance between electrical and mechanical properties, flexible ECG electrod were fabricated using the TSA doped PPy based composite film. ECG recordings obtained with the several proposed electrodes show good agreement with those acquired using a commercial ECG electrode, demonstrating the potential of PPy-based composite films for flexible bioelectronic sensing applications. Polypyrrole ; Composite number ; Electrode ; Electrical resistivity and conductivity ; Doping ; Conductive polymer Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Polymer Nanocomposite Synthesis and Irradiation
Authors: P de Wergifosse | Maxime Dalne | Alvaro Quinteros-Sedano | Evelyne van Ruymbeke
Source: ChemRxiv (article, 2026-02-05)
Field: Materials Science — Polymers and Plastics

Nonlinear shear and extensional rheology of telechelic metallosupramolecular networks The nonlinear viscoelastic response of telechelic metallosupramolecular polymer networks in the melt state is investigated under start-up shear and uniaxial elongation. Networks are formed from well-defined poly(n-butyl acrylate) (PnBA) star precursors with varying molecular spans (unentangled, barely entangled, and well-entangled) and metal-ligand bond strength (Zn²⁺, Cu²⁺, and mixtures). Linear viscoelastic properties are quantitatively described using the Rouse model for short stars and a tube-based time-marching algorithm for entangled stars. In start-up shear, densely crosslinked networks exhibit pronounced shear hardening, with the transient viscosity η⁺(t) increasing well above the linear viscoelastic envelope before reaching a maximum when stickers start dissociating. For these systems, a strong failure of the Cox-Merz rule is observed, in contrast to networks based on entangled precursors. In shear, the strain at the stress overshoot, 𝛾max, is found to be independent of shear rate when sticker exchange is slow relative to deformation, indicating strain-controlled bond dissociation and an effective nonlinear sticker lifetime scaling as 𝜏sticker,NLVE ≈ 𝛾max /(d𝛾/dt). The maximum stretching ratio is a key parameter to rationalize transient behavior in both shear (𝜆max ≈ 𝑁strand1/2) and elongation (𝜖H,max ≈ ln 𝑁strand1/2). Entanglements introduce additional dissipation through chain sliding, reducing strain hardening and enhancing network toughness. Viscoelasticity ; Rheology ; Nonlinear system ; Shear (geology) ; Strain hardening exponent ; Shear flow ; Shear rate ; Extensional viscosity ; Hardening (computing) Polymer Nanocomposites and Properties ; Rheology and Fluid Dynamics Studies ; Polymer composites and self-healing
Authors: Ivo H. Lindenmaier | Robert C. Richter | Liesa Renz | Mattis T. Vochezer | Marius Schier | Pascal Faßnacht | Markus Ströbele | Ivana Fleischer
Source: Chemical Communications (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Nickel-catalyzed cross-electrophile-coupling of thioesters with alkyl bromides to form ketones under mechanochemical conditions A solvent-minimized nickel-catalyzed synthesis of ketones, enabled by mechanochemistry, using thioesters as an acyl source is demonstrated. Mechanistic studies suggest a radical-chain-type mechanism. Alkyl ; Mechanochemistry ; Thioester ; Thiocarbamates ; Halide Sulfur-Based Synthesis Techniques ; Vanadium and Halogenation Chemistry ; Catalytic Cross-Coupling Reactions
Authors: Tejaswini Lalchand Asawe | Hanumant Pralhat Gutte | Sachin Madhukar Nikam | Aditi Bangar | Nayana Sharad Gadhave.
Source: Journal of Pharmaceutical and Biological Sciences (article, 2026-04-09)
Field: Materials Science — Biomaterials

Lipid-based and polymeric nano carriers Nanocarrier-based drug delivery systems are being recognized as a revolutionary innovation in modern medicine that has overcome several significant drawbacks inherent in the existing dosage forms, such as low bioavailability, non-specific targeting, and systemic toxicity. Among the different types of nanocarriers, liposomes, solid lipid nanoparticles, and nanostructured lipid carriers, which are based on lipids, have gained the most scientific, research, and clinical interests because of their biocompatibility, moldability, and capacity to entrap a broad range of pharmacological agents. This review critically compares liposomes, solid lipid nanoparticles, nanostructured lipid carriers, which are based on lipids, with a number of polymers, namely, polymeric micelles, dendrimers, nanospheres, and nanogels. Its aim is to highlight the construction, preparation, physicochemical properties, loading capacity, and release mechanisms of these carriers. The current developments in hybrid carriers, especially responsive carriers, are also highlighted, with particular reference to targeted therapy against cancers, neurologicals, and infections.In addition, it discusses the essential translation issues that are limiting the use of these carriers in a clinical setting, such as toxicity, instability, scalability for large production, and regulatory issues. Additionally, by presenting a comparative discussion on the use of both lipid carriers and polymeric carriers, this article is set to assist in making an informed choice of which carrier to use in a particular application of therapy. Lastly, directions for the future concerning the development of multi-functional carriers, especially theranostic carriers, are described. This manuscript is a useful resource for scientists involved in research pertaining to drug delivery with carriers. Limiting ; Drug carrier ; Drug delivery ; Solid lipid nanoparticle ; Resource (disambiguation) ; Human use Nanoparticle-Based Drug Delivery ; Advancements in Transdermal Drug Delivery ; RNA Interference and Gene Delivery
Authors: Yang-Jie Mao | Xiahe Chen | Huan-Le Li | Qi Pan | Kun Zhou | Zhen-Yuan Xu | Yun-Fang Yang | Shao-Jie Lou | Dan‐Qian Xu
Source: Nature Communications (article, 2026-01-20)
Field: Chemistry — Organic Chemistry

Ligand-controlled regiodivergent and enantioselective C–H cyanation of secondary amines Aliphatic amines, such as N,N-dialkyl secondary amines, represent important scaffolds in bioactive molecules, driving significant interest in their regio- and stereoselective C-H functionalisation. While hydrogen atom transfer (HAT) provides a powerful radical-based approach to elaborate such amines, achieving controllable, regio-divergent, and enantioselective functionalisation across different N-alkyl groups remains challenging. Herein, we report a Cu-catalyzed α'/β-regiodivergent and β-enantioselective cyanation of secondary amine-derived ureas through tunable 1,4'/1,5-HAT. The utilization of a sterically demanding ligand L14 enables the excellent α'-selective C-H cyanation at the N-methyl position, while two developed ligands (L24 and L41) promote the β-chirality construction at the other N-alkyl group. The approach is demonstrated for a broad scope of ureas with wide functional group compatibility. Experimental and computational studies reveal two distinct reaction pathways regarding the different reactive sites (α'/β) and the choice of ligands could significantly influence the selectivity in HAT process. Cyanation ; Enantioselective synthesis ; Steric effects ; Stereoselectivity ; Ligand (biochemistry) ; Selectivity ; Stereoisomerism Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis
Authors: Eunho Seo | Dongwook Kim | Jinhee Park
Source: Bulletin of the Korean Chemical Society (article, 2026-02-20)
Field: Chemistry — Inorganic Chemistry

Metal‐dependent adsorption and photothermal‐assisted catalysis in heterometallic metal–organic frameworks Abstract The modular nature of metal–organic frameworks (MOFs) enables structural and functional tuning through controlled combinations of organic linkers and metal ions. Here, we report an isostructural MOF series, M‐DGIST‐20, constructed from trinuclear TiM 2 (μ 3 ‐O)(COO) 6 (M 2+ = Ni 2+ , Co 2+ , and Mn 2+ ) clusters and a naphthalenediimide‐based ligand. The frameworks feature high porosity (≈85% void volume) and serve as a platform to examine composition–function relationships. Iodine adsorption experiments reveal metal‐dependent kinetics, with Ni‐DGIST‐20 showing the fastest uptake due to stronger M–I 2 interactions and higher structural robustness. Post‐synthetic coordination of imidazole at open metal sites further increases the adsorption rate and capacity. In addition, efficient photothermal conversion and accessible metal sites in M‐DGIST‐20 allow localized heating and Lewis acidic catalysis, accelerating the Knoevenagel condensation and subsequent Michael addition‐intramolecular cyclization. This study demonstrates how compositional and post‐synthetic tuning can modulate adsorption and catalytic activity of MOFs. Isostructural ; Knoevenagel condensation ; Adsorption ; Catalysis ; Porosity ; Metal-organic framework Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Magnetism in coordination complexes
Authors: Nicolas Kaiser | J. Busse | Ben Wichmann | Viktoria H. Gessner
Source: ChemRxiv (article, 2026-02-26)
Field: Chemistry — Organic Chemistry

Unlocking the Potential of Organoaluminum Reagents for Versatile C-C Couplings Using YPhos-Pd Catalysts We report a general and efficient protocol for the palladium-catalyzed cross-coupling of aryl chlorides with a broad range of organoaluminum nucleophiles, enabled by strongly donating ylide-functionalized phosphines (YPhos). Unlike other earthabundant organometallic reagents, the protocol demonstrates broad functional group tolerance, even allowing for late-stage functionalizations of complex molecules. In general, high selectivities and yields are achieved, while maintaining the high reactivity characteristics of this class of compounds even at room temperature. The presented protocol highlights the key advantages of this thus far underestimated class of nucleophiles in coupling chemistry and illustrates both the strengths and limitations of in situ generated alkyl-, aryl-, alkenyl-, and alkynylaluminum reagents. Nucleophile ; Aryl ; Reagent ; Reactivity (psychology) ; Catalysis ; Protocol (science) ; Functional group ; Class (philosophy) Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Cyclopropane Reaction Mechanisms
Authors: Mohamed A. Abdelgawad | Jumana A. Sanari | Mohammed Gamal | Ola G. Hussein
Source: RSC Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

One-pot synthesis of Au/GO nanozymes: enhanced catalytic activity <i>via in situ</i> chemical reduction Synthetic nanozyme materials are engineered to mimic the catalytic activities of naturally occurring enzymes making them highly appealing because they are more stable, cheaper to produce, and offer easily customizable catalytic characteristics compared with the enzyme systems found in nature. In this work, we present the fabrication of a gold nanoparticle-decorated graphene oxide (Au/GO) nanocomposite using an <i>in situ</i> chemical reduction method. Graphene oxide served as a high-surface-area scaffold enabling the uniform anchoring of gold nanoparticles while sodium borohydride facilitated efficient reduction of HAuCl<sub>4</sub> to Au<sup>0</sup>. Comprehensive characterization using SEM, TEM, EDX, and FT-IR and UV-vis spectroscopies verified the successful synthesis of the well-dispersed heteroatom-enriched nanocomposite with well-defined porosity and favorable optical attributes. Au/GO-NPs demonstrated significant peroxidase-like catalytic behavior by efficiently promoting the colorimetric oxidation of <i>o</i>-phenylenediamine (OPD) in the presence of hydrogen peroxide achieving a wide linear detection range (5-700 µM) and a low detection limit of 4.03 µM. Coupled with the glucose oxidase (GOx) system, Au/GO-NPs effectively detected glucose through the <i>in situ</i> generation of hydrogen peroxide providing consistent measurements within the range of 50-700 µM. Kinetic evaluation yielded a Michaelis constant (<i>K</i> <sub>m</sub>) of 0.589 mM and a maximum reaction rate (<i>V</i> <sub>max</sub>) of 1.19 × 10<sup>-3</sup> µM/min reflecting efficient enzyme-mimicking activity of the system. The Au/GO-NP-based colorimetric glucose sensor displayed excellent selectivity against common interfering substances and outstanding reproducibility (RSD <1.5%). These findings highlight the potential of Au/GO-NPs as a cost-effective and highly sensitive nanozyme platform for colorimetric biosensing particularly for the detection of hydrogen peroxide and glucose. Hydrogen peroxide ; Catalysis ; Glucose oxidase ; Cascade ; Reduction (mathematics) ; Chemical synthesis ; Enzyme ; Reaction conditions Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Mohammad Mirkhalaf | Zizhen Ding | Reza Shakibanezhad | Travis Klein
Source: Research Square (preprint, 2026-04-10)
Field: Materials Science — Biomaterials

Growing Synthetic Nacre: Simultaneous Deposition and Assembly of Interlocking Bricks Interlocking ; Ceramic ; Flexural strength ; Toughness ; Deposition (geology) ; Absorption (acoustics) ; Polymer Calcium Carbonate Crystallization and Inhibition ; 3D Printing in Biomedical Research ; Bone Tissue Engineering Materials
Authors: Oliver J. Clark | Anugrah Azha | B. Chambers | Daniel McEwen | Thi‐Hai‐Yen Vu | Mohammad T.H. Bhuiyan | Rodion V. Belosludov | Aaron Bostwick | Chris Jozwiak | Eli Rotenberg | Seng Huat Lee | Zhiqiang Mao | G. Balakrishnan | Federico Mazzola | Sarah L. Harmer | Michael S. Fuhrer | M. S. Bahramy | Mark T. Edmonds
Source: Newton (article, 2026-02-12)
Field: Materials Science — Materials Chemistry

Dimensional band engineering in asymmetrical van der Waals heterostructures Highlights Two-component TMD heterostructures can mimic the k z dispersions of ordered solids Fully delocalized and layer-locked states lead to asymmetric Heterojunction ; Stacking ; van der Waals force ; Superlattice ; Photoemission spectroscopy ; Lattice (music) ; Monolayer ; Angle-resolved photoemission spectroscopy ; Coupling (piping) 2D Materials and Applications ; Topological Materials and Phenomena ; Graphene research and applications
Authors: Poonam Kumari | Ranjan Kumar | Niranjan Kumar Mandal
Source: International Journal of Chemical Studies (article, 2026-02-01)
Field: Chemistry — Organic Chemistry

Synthesis, characterization, and biological evaluation of hydroxybenzaldehyde derivatives of fluorinated chalcones with enhanced antimicrobial activity A library of previously unreported fluorinated chalcone analogues incorporating a hydroxybenzaldehyde scaffold was successfully synthesized and systematically characterized. The synthetic strategy was based on a base-catalyzed Claisen-Schmidt condensation between differently hydroxy-substituted benzaldehydes and fluorinated acetophenone derivatives. Structural confirmation of the obtained compounds was achieved through comprehensive spectroscopic analysis, including 1H NMR, 13C NMR, infrared spectroscopy, and mass spectrometry. The antimicrobial potential of the synthesized chalcones was assessed against a set of clinically significant bacterial and fungal pathogens, namely Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, and Candida albicans. Several compounds exhibited pronounced antimicrobial activity, as evidenced by minimum inhibitory concentration (MIC) values in the range of 5-25 ?g/mL. Structure-activity relationship (SAR) analysis indicated that both the number and positional orientation of hydroxyl substituents, along with the electronic influence of fluorine atoms, play a decisive role in governing the antimicrobial performance of the chalcone framework. Overall, the findings underscore the therapeutic promise of fluorinated hydroxychalcone derivatives as effective antimicrobial leads and offer valuable insights for the rational development of next-generation antimicrobial agents. Chalcone ; Antimicrobial ; Acetophenone ; Escherichia coli ; Candida albicans ; Minimum inhibitory concentration Synthesis and biological activity ; Fungal Plant Pathogen Control ; Synthesis of Organic Compounds
Authors: Ramadurai Murugan | Vinitha Packirisamy | Prabhu Pandurangan
Source: Journal of Electrochemical Science and Technology (article, 2026-03-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

BINARY AND TERNARY SOLVENTS INFLUENCED GROWTH OF THIOL STAPLES MODIFIED NICKEL NANOCLUSTERS AND THEIR TUNABLE SUPERCAPACITANCE Nickel (Ni), a hard silver-white transition metal, is widely recognized for its catalytic and electrochemical properties.In this study, thiol-protected NiO@Ni(II)SR nanoclusters were synthesized via a solvent recrystallization approach using binary (methanol-water, acetonewater) and ternary (methanol-water-acetone) solvent systems to precisely regulate particle nucleation and growth.Density Functional Theory (DFT) frontier orbital analysis revealed strong electron delocalization across Ni, S, and O atoms, confirming efficient ligand-to-metal charge transfer with HOMO and LUMO energies of 0.23306 a.u. and 0.18493 a.u., respectively.The results highlight the critical roles of metal-ligand interactions, reducing agents, and solvent polarity in controlling nanocluster size, surface stabilization, and electronic structure.The synthesized nanoclusters exhibited solvent-dependent particle sizes of 1-9 nm (methanolwater), 1-5 nm (acetone-water), and 1-20 nm (methanol-water-acetone).Electrochemical analysis demonstrated high specific capacitances of ~745 F/g, ~804 F/g, and ~778 F/g, respectively, across the solvent systems.Notably, a ternary phase diagram was established for the first time, illustrating the influence of solvent polarity and microstructural variations on NiO@Ni(II)SR nanocluster growth and their enhanced performance in supercapacitor applications. Nanoclusters ; Nucleation ; Ternary operation ; Nickel ; Solvent ; Nanoparticle ; Solvent effects Supercapacitor Materials and Fabrication ; Electrocatalysts for Energy Conversion ; Catalysis for Biomass Conversion
Source: International Journal of Corrosion and Scale Inhibition (article, 2026-04-01)
Field: Materials Science — Materials Chemistry

Corrosion inhibition performance of 2-(4H-1,2,4-triazol-4-yl) phenol for mild steel in 1 M HCl: electrochemical, weight loss, SEM, adsorption and DFT investigations The corrosion inhibition performances of 2-(4H-1,2,4-triazol-4-yl)phenol (TP) on mild steel were evaluated in a 1.0 M HCl solution using potentiodynamic polarization (PDP), gravimetric weight loss measurements, scanning electron microscopy (SEM), density functional theory (DFT), and adsorption isotherm modeling.In addition, PDP study enabled to classify the TP molecules as mixed-type inhibitors that interfered with both cathodic and anodic processes.Also, an increase in TP concentration from 0.10 to 0.50 mM greatly lowered corrosion current densities, with a maximal degree of inhibition of 93.71% occurring at 0.50 mM.Consistent weight loss results in weight loss gravimetry, demonstrating 91.3% of inhibition efficiency against the extension of immersion test, which is excellent documentation for the electrochemical study.SEM micrographs confirmed the formation of a protective absorption film with smoother and less corroded surfaces in the presence of TP.Adsorption isotherms matched the Langmuir model; this, along with the large enthalpy values, affirms a mutual decision to the binding process, and demonstrates the way TP species may be adsorbed to form good protection against corrosion.DFT calculations show that both the high frontier molecular orbital energies and electron-donating properties of TP agree favorably in corroborating the strong adsorption potential of this inhibitor.Thus, the overall outcome of this study demonstrates that TP is a promising, fast-acting and environmentally benign inhibitor for mild steel in acidic media. Adsorption ; Corrosion ; Gravimetric analysis ; Langmuir adsorption model ; Electrochemistry ; Scanning electron microscope ; Polarization (electrochemistry) ; Phenol Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Concrete Corrosion and Durability