jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tianyao He | Yuzhen Zhang | Gan Li | Xiang Tu | Fengqing Zhuo | Jian Ji | F Yu | Guobo Li | Wei Liu | Lu Wei | Jiguang Deng | Weili Dai | Honggen Peng
Source: ACS Catalysis (article, 2026-03-19)
Field: Materials Science — Materials Chemistry

Zeolite Y-Encapsulated Pd Single Atoms and Clusters: Unlocking Stepwise Synergy for Low-Temperature Propane Oxidation We report the rational design and precise construction of Y zeolite-encapsulated Pd catalysts featuring coexisting single atoms and clusters (Pd1+n@Y) that enable the efficient and low-temperature total oxidation of propane. Fine tuning of Pd loading and synthesis conditions in a PVP-assisted one-pot hydrothermal approach affords controllable confinement of dual active sites (isolated Pd single atoms and clusters). Catalytic evaluations reveal that Pd1+n@Y exhibits a T90 of only 265 °C, significantly outperforming the single-site counterparts (Pd1@Y and Pdn@Y). Combining density functional theory (DFT) calculations with in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) studies elucidates a stepwise synergistic mechanism wherein Pd single atoms preferentially activate the C–H bond in propane to form alkyl intermediates, while Pd clusters facilitate O2 activation and C–C bond cleavage to complete oxidation. This work establishes a robust “single atom–cluster” synergistic paradigm for designing advanced catalysts for the abatement of light alkanes. Propane ; Catalysis ; Density functional theory ; Zeolite ; Diffuse reflectance infrared fourier transform ; Hydrothermal circulation ; Infrared spectroscopy ; Alkyl ; Bond cleavage Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Zeolite Catalysis and Synthesis
Authors: Rui Qin | Wei-Fang Zuo | Ze-Hong Zheng | Jin Zhou | Jia-Xin Li | Gen Zhou | Hao Huang | Yan-Rong Wei | Cheng Peng | Qian-Qian Yang | Bo Han
Source: Science Advances (article, 2026-01-09)
Field: Chemistry — Organic Chemistry

β-Carbon functionalization of amines via α-amino Cu-carbenes Limited by the weaker d-p π-backdonation capacity exhibited by copper catalysis in metal carbene chemistry and the available carbene precursors, the construction of α-amino copper carbenes had remained unrealized. Here, we report a leaving group-driven carbene precursor design based on an intermolecular approach, enabling the generation and divergent transformations of pyrrole-type α-amino copper carbenes. This strategy successfully reversed the established protonation pathway of electron-rich enamine-copper complexes, effectively inverting the conventional polarity at the β position of the amine in the form of a pyrrole-type α-amino copper carbene. Furthermore, by leveraging the extensive library of ligands in copper catalysis, we have achieved fine-tuned, switchable stereo- and regioselective divergent synthesis. Through multiple classical carbene insertion reactions, as well as carbene oxidation and metathesis reactions, this approach enables the functionalization of the β position of amines with diverse nucleophilic groups. Carbene ; Copper ; Surface modification ; Regioselectivity ; Metathesis ; Nucleophile ; Protonation ; Amine gas treating Cyclopropane Reaction Mechanisms ; Catalytic C–H Functionalization Methods ; Organometallic Complex Synthesis and Catalysis
Authors: Takuya Sakurai | Ryosuke Tsutsumi | Naoya Kumagai
Source: Chemistry of Materials (article, 2026-02-16)
Field: Materials Science — Materials Chemistry

TriQuinazoline and Related Quinoline/Quinazoline Cyclic Trimers: Unified Synthesis, Planar Discotic Architecture, and Proton Dynamics in an Atomic-Scale Cavity Heteroatom-doped graphitic materials, particularly those bearing nitrogen, have attracted considerable attention because of their unique physicochemical properties, which are unattainable in pristine carbon frameworks. To rigorously investigate the effects of doping and to enable fine-tuning of their functions at the atomic scale, bottom-up synthesis of well-defined molecular surrogates provides a powerful approach. Herein, we report the design, synthesis, and physicochemical characterization of a series of quinoline/quinazoline cyclic trimers, TriQuinoline (TQ, Q3), Q2Qz1, Q1Qz2, and TriQuinazoline (TQz, Qz3), featuring an atomic-sized central cavity surrounded by three pyridinic nitrogens that mirrors the local topology of nitrogen-doped graphene defects. A modular synthetic strategy enabled facile access to all of the quinazoline-containing congeners. Systematic X-ray analysis and computational studies revealed increasing molecular planarity with increasing quinazoline incorporation, arising from stepwise elimination of destabilizing CH···HC contacts and the emergence of favorable CH···N interactions. Spectroscopic and theoretical studies demonstrated that quinazoline substitution progressively decreases the proton affinity at the central cavity owing to the electron-withdrawing nature of the quinazoline units, which markedly accelerates proton exchange. Even with these electronic modifications, supramolecular association with polycyclic aromatics, such as coronene and [12]cycloparaphenylene ([12]CPP), substantially remained preserved upon quinazoline incorporation. These findings highlight the cooperative interplay of structural planarity and heteroatom substitution in dictating the properties of discotic heteroaromatics, offering a versatile platform for material design. Planarity testing ; Quinazoline ; Heteroatom ; Supramolecular chemistry ; Diamondoid ; Characterization (materials science) ; Molecular dynamics ; Proton Covalent Organic Framework Applications ; Synthesis and Properties of Aromatic Compounds ; Crystallography and molecular interactions
Authors: Antonín Edr | Martin Konhefr | Alena Krupková | Lucie Červenková Št́astná | Jana Bernášková | Olga Kočková | Věra Vlčková | Zuzana Walterová | Lívia Kanizsová | Jan Lang | Jakub Žváček | Marek Malý | Tomáš Strašák
Source: ACS Polymers Au (article, 2026-01-16)
Field: Materials Science — Polymers and Plastics

A Modular Synthetic Strategy toward Fast-Growing Poly(amide-carbosilane) Dendrimers Based on Click Chemistry and Organic Solvent Nanofiltration Dendrimers, constituting a prominent class of monodisperse and multivalent macromolecular compounds with outstanding properties, are characterized by regular and highly branched three-dimensional architectures and well-defined chemical structures. Within each structural type, the skeletal diversity is typically limited to the range of generations. Here, we introduce a novel modular synthetic strategy enabling an increase in the diversity of the dendrimer interior while maintaining its chemical nature. Resulting poly-(amide-carbosilane) (PAMCAS) dendrimers can be fine-tuned within one generation in terms of size, number, and density of end groups, as well as interior free volume. Using a tetravalent core and two building blocksdendritic wedges with branching degrees 3 and 6we demonstrate the potency of this strategy by producing a family of dendrimers through a controlled iterative process that combines highly chemoselective amidic coupling and thiol-ene click reaction (TEC). Within three generations, we prepared 14 structural analogs of PAMCAS dendrimers, systematically varying the order of building blocks and thus their structural profile. The solution properties of the obtained materials were studied by DLS, A4F, diffusion NMR, and molecular modeling. When using exclusively the AB<sub>6</sub> module, the dendritic growth is accelerated and allows straightforward access to structures with extremely high valency in a given generation. As the modular synthetic strategy poses a considerable purification challenge, we implemented organic solvent nanofiltration (OSN) as the main separation tool. Herein, we demonstrate proof-of-principle experiments to evaluate the scope and limits of the use of OSN as an effective separation method in synthetic macromolecular chemistry. Dendrimer ; Click chemistry ; Dispersity ; Macromolecule ; Molecular engineering ; Modular design ; Branching (polymer chemistry) ; Nanofiltration Dendrimers and Hyperbranched Polymers ; Covalent Organic Framework Applications ; Advanced Polymer Synthesis and Characterization
Authors: Bogdan Zagribelnyy | Ivan Ilin | Maksim Kuznetsov | Nikita Bondarev | Roman Schutski | Thomas MacDougall | Rim Shayakhmetov | Zulfat Miftakhutdinov | Mikolaj Mizera | Vladimir Aladinskiy | Alex Aliper | Alex Zhavoronkov
Source: Open MIND (preprint, 2026-02-03)
Field: Materials Science — Materials Chemistry

When Single Answer Is Not Enough: Rethinking Single-Step Retrosynthesis Benchmarks for LLMs Recent progress has expanded the use of large language models (LLMs) in drug discovery, including synthesis planning. However, objective evaluation of retrosynthesis performance remains limited. Existing benchmarks and metrics typically rely on published synthetic procedures and Top-K accuracy based on single ground-truth, which does not capture the open-ended nature of real-world synthesis planning. We propose a new benchmarking framework for single-step retrosynthesis that evaluates both general-purpose and chemistry-specialized LLMs using ChemCensor, a novel metric for chemical plausibility. By emphasizing plausibility over exact match, this approach better aligns with human synthesis planning practices. We also introduce CREED, a novel dataset comprising millions of ChemCensor-validated reaction records for LLM training, and use it to train a model that improves over the LLM baselines under this benchmark. Benchmarking ; Retrosynthetic analysis ; Metric (unit) ; Compensation (psychology) Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Chemical Synthesis and Analysis
Authors: Krishnendu Maity | Sourav Manna | Priya Bhandari | Rajat Banerjee | Anindya Datta | Subhra Mishra | Suman Kalyan Samanta
Source: ACS Applied Materials & Interfaces (article, 2026-03-13)
Field: Materials Science — Materials Chemistry

Synchronous Reconfiguring Triplet Energy and Excitonic Redox Charge-Transfer States in Dual-Chromogen-Embedded Conjugated Polymers for Diverse and Efficient Photoredox Catalysis Donor-acceptor (D-A) conjugated polymers (CPs) exhibit electron- and energy-transfer photocatalysis due to their accessible hybrid local and charge-transfer (HLCT) states, strong visible-light absorption, efficient charge separation, and notable photostability. Herein, we report that alkyl-chain-substituted phenothiazine- and benzodithiophenedione-based solution-processable CPs (<b>PTZ-BDD</b> and <b>PTZSO-BDD</b>), among which <b>PTZSO-BDD</b> shows efficient photocatalytic <i>trans</i>-to-<i>cis</i> isomerization of alkenes (up to 84% yield) within 2 h via triplet energy transfer from the photocatalyst to <i>trans</i>-alkenes. Effective recovery of these homogeneous catalysts via a reverse-dissolution process, achieved by heterogenization through solvent alteration, creates a platform that offers distinct advantages of both homogeneous and heterogeneous photocatalysts. Further, altering the chromogens in these CPs modulates the excitonic redox potential and frontier orbital alignment, enabling access to CT states that allow diverse photoredox catalysis such as hydrodebromination of phenacyl bromide, pinacol-type photochemical coupling of benzaldehyde, decarboxylative Giese-type conjugate addition, and dual metallophotoredox catalysis reactions, via oxidative and reductive quenching pathways. Femtosecond transient absorption spectroscopy revealed a prolonged absorption signal persisting up to 400 ps for <b>PTZ-BDD</b>, indicating a longer exitonic lifetime that enables efficient electron transfer from excited charge-transfer states. High chromophoric density in the polymeric backbone enables lower catalyst loading (up to 5 ppm) for the atom-transfer radical photopolymerization of methacrylates with high molecular weights. This work represents the first demonstration of accessing HLCT states by fine-tuning the donor and acceptor motifs of a solution-processable polymeric photocatalyst toward diverse and synthetically valuable photoredox organic transformations at exceptionally low catalyst loadings. Therefore, these metal-free photocatalysts not only demonstrated straightforward recycling but also meet crucial advantages of both homogeneous and heterogeneous catalysts, with low catalyst loading at the ppm level, improving economic sustainability. Photoredox catalysis ; Photocatalysis ; Ultrafast laser spectroscopy ; Conjugated system ; Catalysis ; Quenching (fluorescence) ; Electron transfer ; Redox ; Electron acceptor Photochromic and Fluorescence Chemistry ; Radical Photochemical Reactions ; Synthesis and Properties of Aromatic Compounds
Authors: Dongyan Ju | Chuang Zhao | Bowen Liu | Junming Ma | Shushen Chi | Jinbo Zhao
Source: Journal of Saudi Chemical Society (article, 2026-04-01)
Field: Chemistry — Organic Chemistry

Highly stereoselective synthesis of 2-Azabicyclo[3.1.0]hex-3-ene and 5-Azatricyclo[4.1.0.02,4]heptane scaffolds via Rh-catalyzed cyclopropanation of pyrrole A rhodium-catalyzed cyclopropanation of pyrrole derivatives with electron-rich cyclopropenes is reported for the efficient access to vinyl functionalized cyclopropane fused pyrrolidine scaffolds, including 2-azabicyclo[3,1,0]hex-3-ene and 5-azatricyclo[4.1.0.02,4]heptane. The method features good yields and high diastereoselectivity. Electronic fine-tuning of these N-heterocycles via N-substituents proves key to the reactivity, offering a straightforward protocol for the synthesis of these cyclopropane-fused pyrrolidine scaffolds, which may have important medicinal relevance for further developments. Cyclopropanation ; Pyrrolidine ; Cyclopropane ; Stereoselectivity ; Pyrrole Cyclopropane Reaction Mechanisms ; Catalytic C–H Functionalization Methods ; Synthesis and Reactivity of Heterocycles
Authors: Mahadi Hasan | Grigoriy Sereda | R Mann | Yinit Raj Lamichhane | Krishantha SK Wijewardhane | Robert T. Patton
Source: Journal of Chemical Education (article, 2026-02-26)
Field: Chemistry — Physical and Theoretical Chemistry

Modeling Drug Discovery in an Undergraduate Laboratory by the pH- and Trypsin-Triggered Release of Malachite Green by Skim Milk-Coated Calcium Citrate and Calcium Carbonate Microparticles A new undergraduate laboratory introduces undergraduate students to nanotechnology-based targeted drug design, aiding their preparation to medical-oriented careers. Specifically, it demonstrates pH- and enzyme-triggered targeted drug release minimizing patient’s exposure to the drug. The students synthesize calcium carbonate microparticles (CCMPs) or calcium citrate nanosponge (CCNS) as drug carriers and explore casein or skim milk as a gatekeeping element, malachite green (MG) as a drug, and trypsin or pH 5.5 as drug release triggers. When the loaded CCMPs (or CCNS) are introduced to an environmental trigger, the casein is degraded or the calcium salt core is dissolved. In either case, the drug is released. The students discover that the drug release and drug retention properties depend on the core material of the carrier and the gatekeeping element (casein or skim milk). The further finding that the fat content of the milk hinders the drug release process by the particles with the milk-sourced casein demonstrates fine-tuning of a drug formulation. The diluted skim milk coating blocks drug release in the neutral environment (7.4 pH) better than the lab grade 0.1% casein does, which prompts students to come up with a hypothesis. The laboratory introduces students to cutting-edge nanotechnology and models a real drug discovery process. Calcium ; Skimmed milk ; Calcium carbonate ; Casein ; Drug ; Drug delivery Various Chemistry Research Topics ; Biosensors and Analytical Detection ; Cancer and biochemical research
Authors: Rajkumar Sahoo | Suman Mandal | Nikhil R. Jana
Source: Chemical Communications (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Nanoparticle-stabilized Pickering emulsions as vaccine delivery carriers: a review Nanoparticle-stabilized Pickering emulsions (PEs) have recently emerged as a transformative class of soft nanostructures bridging colloid science and biomedical engineering. Distinct from conventional surfactant-stabilized or polymer-stabilized emulsions, PEs are stabilized by solid particles irreversibly adsorbed at the oil-water interface. The modular architecture of PEs allows fine-tuning of the droplet size, surface wettability, and interfacial charge, which dictate antigen loading, depot formation, and uptake by antigen-presenting cells (APCs). The ability of PEs to combine structural stability, controlled release, and immune potentiation offers clear advantages over lipid and polymer nanocarriers. This review critically examines the latest advances in PE design, particle chemistry, and structure-function relationships that govern vaccine delivery efficacy across multiple administration routes, including intramuscular, subcutaneous, mucosal, and intratumoral delivery. Emphasis is placed on correlating the interfacial nanomaterial properties with the active immunological mechanisms, such as APC recruitment, cytokine secretion, and memory T-cell activation. Finally, we highlight ongoing challenges and outline future opportunities to engineer stimuli-responsive PEs for next-generation vaccine platforms. Pickering emulsion ; Immune system ; Cytokine release syndrome ; Drug delivery ; Modular design ; Nanomaterials ; Colloidal particle ; Cytokine Pickering emulsions and particle stabilization ; Proteins in Food Systems ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: S. Prakash | Sivamohan N. Reddy
Source: Talanta (article, 2026-03-11)
Field: Materials Science — Materials Chemistry

Advancements of CQDs in nano-medical applications: Achievements, challenges, and future outlook Quantum dot ; Photoluminescence ; Carbon quantum dots ; Surface modification ; Drug delivery ; Fabrication ; Carbon fibers Carbon and Quantum Dots Applications ; Quantum Dots Synthesis And Properties ; Nanocluster Synthesis and Applications
Authors: JENNIFER GIANI
Source: Electronic Theses and Dissertations Repository (University of Pisa) (article, 2026-03-14)
Field: Chemistry — Organic Chemistry

Synthesis of Rare-Earth complexes with ferrocene-containing ligands The present thesis work focuses on the synthesis of rare-earth complexes with ferrocene-containing ligands. The synthetic strategy initially involved the preparation of a ferrocene derivative with a pendant amine functionality. This intermediate was subsequently employed for the functionalization of diethylenetriaminepentaacetic acid bis-anhydride (DTPA-BA). A synthetic protocol was then developed for the formation of heterometallic complexes through the complexation of the ferrocene-decorated DTPA derivative. The potential biological activity of these complexes was also evaluated. Finally, structural modifications of the ferrocene-based metal-ligand system were investigated with the goal of fine-tuning its properties. Amine gas treating ; Surface modification ; Ferrocene ; Derivative (finance) ; Diethylenetriaminepentaacetic acid Ferrocene Chemistry and Applications ; Inorganic and Organometallic Chemistry ; Organometallic Complex Synthesis and Catalysis
Authors: Hongxiang Zhou | Xianhua Zheng | Guijin He | Wei Hu | Xi Liu | Yu Lin
Source: Biomacromolecules (article, 2026-03-20)
Field: Materials Science — Biomaterials

Surfactant-Modified Cellulose Nanofibril-Stabilized Water-in-Oil Pickering Emulsion Templating for Fabricating Connectivity-Tunable Porous Polymers and Hydrophobic Thermal Insulation Aerogels Despite the rapid development of cellulose-stabilized oil-in-water emulsions, water-in-oil high internal phase emulsions (HIPEs) remain underexplored, limiting the structural diversity of Pickering-templated porous materials. Here, we introduce TEMPO-oxidized cellulose nanofibrils noncovalently modified with dialkyl-chain cationic surfactants as highly effective stabilizers for water-in-oil HIPEs (>95% internal phase), enabling versatile designs for porous polymers and aerogels. Crucially, adjusting reaction temperature controls pore connectivity in porous polymers, eliminating complex formulation adjustments. Furthermore, this strategy enables the one-pot production of near-superhydrophobic (contact angle ∼147°), thermally insulating (26.7 mW/(m·K)) aerogels with customizable three-dimensional architectures and efficient oil-water separation, without hydrophobic post-treatment. These properties are fine-tuned by modifying the template, and functional additives are easily incorporated to improve flame retardancy and thermal stability. This study presents a novel strategy to tailor porous polymer structures via temperature regulation and pioneers the one-pot fabrication of hydrophobic, thermally insulating cellulose-based aerogels using water-in-oil emulsions. Pickering emulsion ; Polymer ; Cellulose ; Porosity ; Thermal insulation ; Aerogel ; Thermal Advanced Cellulose Research Studies ; Surface Modification and Superhydrophobicity ; Pickering emulsions and particle stabilization
Authors: Vera S. Chernonosova | Yu Wenhui | Ekaterina A. Skorokhodova | Victor M. Golyshev | Aleksei Shefer | Pavel P. Laktionov
Source: BioNanoScience (article, 2026-02-16)
Field: Materials Science — Biomaterials

Cell Responses to Electrospun protein-enriched Polyurethane Scaffolds: Relative Contributions of Physicochemical and Morphological Cues Biocompatible material ; Scaffold ; Contact angle ; Polyurethane ; Viability assay ; Cell ; Nanofiber ; Endothelial stem cell ; Scanning electron microscope Electrospun Nanofibers in Biomedical Applications ; Silk-based biomaterials and applications ; Polymer Surface Interaction Studies
Authors: Demokrat Nuha | Erinda Lika | Simone Carradori | Arbëri Bytyçi | Pajtim Bytyçi | Osman Fetosh | Fisnik Laha | Asaf Evrim Evren
Source: Future Medicinal Chemistry (article, 2026-01-26)
Field: Chemistry — Organic Chemistry

Thiazole scaffolds as anticancer and antimicrobial agents: recent advances in medicinal chemistry Thiazole scaffolds occupy a prominent position in medicinal chemistry due to their electronic diversity and structural adaptability, enabling interaction with multiple biological targets. Over the last decade, these heterocyclic frameworks have received extensive attention for the development of new anticancer and antimicrobial agents. The five-membered thiazole ring, containing both nitrogen and sulfur atoms, provides remarkable chemical stability and versatility, allowing fine-tuning of pharmacological responses. Numerous derivatives have demonstrated significant biological activities, including inhibition of resistant microbial strains and selective cytotoxicity toward tumor cells. This review critically summarizes research published between 2015 and 2025, emphasizing how structural variations within thiazole derivatives influence their biological profiles. A focused discussion on structure - activity relationships (SAR) highlights the influence of electronic, steric, and lipophilic features on potency and selectivity. Integrating both experimental findings and computational insights, the review offers a coherent understanding of how structural modifications govern biological outcomes. Although available pharmacokinetic and toxicity data remain limited, they are identified as important directions for further research. Molecular docking observations are included to illustrate possible interaction modes rather than to define mechanisms. Overall, this work provides an integrative perspective that may guide the rational design of future thiazole-based molecules with improved efficacy and safety. Thiazole ; Antimicrobial ; Rational design ; Biological activity ; Docking (animal) ; Drug discovery ; Small molecule Synthesis and biological activity ; Click Chemistry and Applications ; Synthesis and Reactivity of Heterocycles