jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ariana C.F. Santos | Ricardo F. Mendes | Diana Salvador | Filipe A. Almeida Paz | Dmitry Chernyshov | Adriana C.C. Gomes | Paul J. Gates | João Rocha | Helena Oliveira | Fátima Martel | Carmen S.R. Freire | Bárbara J.M.L. Ferreira
Source: Inorganic Chemistry Communications (article, 2026-03-22)
Field: Chemistry — Inorganic Chemistry

Synthesis and structural characterization of Zn(II)–chrysin-phen complexes with tunable coordination architectures and notable antitumor activity Three new Zn(II) coordination compounds derived from chrysin and 1,10-phenanthroline were synthesized using microwave-assisted methodology: a mononuclear complex ( 1 ), a two-dimensional coordination polymer ( 2 ), and a tetranuclear cluster ( 3 ). Fine-tuning of reaction parameters enabled selective access to these distinct architectures, with single-crystal X-ray diffraction confirming the structures of 1 and 3 . Positive-ion nanospray mass spectrometry showed that complexes 1 and 2 predominantly generate well-defined mononuclear Zn–chry–phen units upon ionization, a behavior consistent with the formation of such units under the experimental conditions, whereas cluster 3 undergoes extensive fragmentation into Zn–phen-based dicationic species, limiting biological evaluation to complexes 1 and 2 . Both compounds displayed enhanced, though moderate, radical-scavenging activity relative to free chrysin, consistent with electronic modulation and stabilization of phenoxyl radicals upon metal coordination. Their anticancer properties were assessed in vitro against human melanoma (A375), hepatocellular carcinoma (HepG2), and non-tumoral keratinocyte (HaCaT) cell lines. Complexes 1 and 2 exhibited pronounced time- and dose-dependent cytotoxicity, with IC 50 values in A375 and HepG2 markedly lower than those of free chrysin and comparable to phen. Cytotoxicity in HaCaT keratinocytes occurred within the same micromolar range, indicating modest selectivity while still providing meaningful insight into the biological behavior of Zn(II)–chrysin–phen systems. Mechanistic studies indicated S phase cell cycle arrest and increased reactive oxygen species (ROS) generation, suggesting oxidative stress as a key contributor to cytotoxicity against the tumor cell-lines. Overall, these findings highlight the versatility of microwave-assisted synthesis for generating structurally diverse Zn(II)–flavonoid architectures and advance understanding of their coordination chemistry and structure–activity relationships. • MWAS yields three distinct Zn(II)–chrysin–phen complexes. • Reaction control enables selective crystalline architectures. • Complexes 1–2 form stable mononuclear Zn–chry–phen units. • Complexes 1–2 show notable cytotoxicity in cancer cell lines. • ROS increase and S phase arrest drive cytotoxic effects. Characterization (materials science) ; Crystal structure ; Catalysis ; Linker Metal-Organic Frameworks: Synthesis and Applications ; Metal complexes synthesis and properties ; Nanoplatforms for cancer theranostics
Authors: Ding Xh | W. Q. He | Daijun Meng | Ali A. AL‐Thuraya | Bizi Yu | Yuting Zhang | Ayan Yao | Yumo Fan | Jian Guan | Pengbo Liao | Hongjun Zhang | Jiangtao Liu
Source: Advanced Functional Materials (article, 2026-01-10)
Field: Materials Science — Materials Chemistry

Electron‐Donating Conjugated Microporous Polymer Membranes for Enhanced CO <sub>2</sub> Capture ABSTRACT The development of conjugated microporous polymers (CMPs) with extended π ‐conjugation has positioned them as promising candidates for advanced gas separation membranes. Realizing their superior performance hinges on the rational design of their porous frameworks. Herein, we report a novel strategy to create tunable localized electric fields within CMPs by incorporating triazine rings at varied molecular positions, thereby achieving highly efficient CO 2 separation in Pebax‐based mixed matrix membranes (MMMs). As designed, the fine‐tuning of the triazine units enables the construction of an optimized donor‐ π ‐acceptor (D‐ π ‐A) electronic structure in the CMP‐PT framework. This tailored structure enhances intermolecular interactions, confers a larger dipole moment, improves coordination capability, and ultimately optimizes the microporous environment of the resultant MMM. Compared to the pristine Pebax membrane, the optimal Pebax‐CMP‐PT‐1% MMM exhibits a remarkable 83.4% enhancement in CO 2 permeability and a CO 2 /N 2 selectivity of 167.31 at 20 bar, surpassing the 2019 Robeson upper bound. This work provides a valuable strategy for the development of next‐generation high‐performance CO 2 separation membranes. Microporous material ; Membrane ; Triazine ; Polymer ; Selectivity ; Gas separation ; Conjugated system Covalent Organic Framework Applications ; Membrane Separation and Gas Transport ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Haoran Sun | Shufeng Li | Junyu Li | Yuchuan Tian | Yi Liu | Liuchun Zheng
Source: Polymer Degradation and Stability (article, 2026-01-16)
Field: Materials Science — Biomaterials

Tuning sequence length to regulate both toughness and biodegradation behavior of poly (butylene succinate-co-butylene adipate) Adipate ; Polyester ; Degradation (telecommunications) ; Toughness ; Adipic acid ; Polymer ; Biodegradation ; Amorphous solid biodegradable polymer synthesis and properties ; Polymer crystallization and properties ; Microplastics and Plastic Pollution
Authors: Paul Dutheil | Noemi Cerboni | Martin Heule | Augustin Pelletier | P. Steinegger
Source: Electrochimica Acta (article, 2026-01-16)
Field: Chemistry — Electrochemistry

Fast electrodeposition of short-lived tellurium radioisotopes by flow electrolytic underpotential deposition on Au and Pt Electrodeposition is an attractive strategy for the purification and separation of radionuclides. Applications include their production for uses related to cancer diagnostic and therapy, their analytical characterization, and fundamental studies of the chemical properties of radioelements, including superheavy elements. In many of the mentioned applications, short-lived radionuclides are present in ultra-trace quantities. As a result, their electrodeposition is largely influenced by underpotential deposition (UPD) and cannot be studied by conventional electrochemical means. The aim of this work was the design and implementation of a methodology which enables the study of the electrodeposition behavior of short-lived radionuclides at carrier-free conditions. These were obtained in the form of fission products from the neutron-induced fission of <sup>235</sup>U and their transport <em>via</em> the gas-jet technique. A mixer-degasser unit was implemented for the direct online transfer of ≈50% radionuclide-loaded aerosol particles into the liquid phase. This enabled the interfacing of the SINQ gas-jet system with a flow-through electrolysis cell for the cathodic electrodeposition of short-lived <sup>134</sup>Te as proof-of-concept. Based on a comparison with results from cyclic voltammetry, UPD was shown to be the main mechanism responsible for the electrodeposition of <sup>134</sup>Te on Au and Pt. Furthermore, it could be demonstrated that UPD affords a fast separation of short-lived radionuclides in carrier-free conditions by fine-tuning the electrode material and chemical conditions. The developed approach enables the determination of electrochemical properties of short-lived radionuclides <em>via</em> their separation at carrier-free concentrations. Underpotential deposition ; Electrolysis ; Electrochemistry ; Electroplating ; Deposition (geology) ; Electrochemical cell ; Electrode ; Electrolytic cell ; Electrolyte Electrochemical Analysis and Applications ; Molten salt chemistry and electrochemical processes ; CO2 Reduction Techniques and Catalysts
Authors: Alessia Schiavo | Chiara Tupini | Nicola Demitri | Ilaria Lampronti | Thomas Scattolin
Source: ChemRxiv (article, 2026-04-07)
Field: Chemistry — Organic Chemistry

Exploring the Anticancer Activity of Ruthenium(II)-Arene and Copper(I) Complexes Bearing N-Heterocyclic Carbene Ligands Containing Azido, Pyridinium and Ethisterone-Derived Triazole Groups The design and functionalization of N-heterocyclic carbene (NHC) ligands provide a versatile platform for tuning the chemical and biological properties of metallodrugs. Herein, we report the synthesis of a series of backbone-functionalized imidazolium precursors incorporating chloromethyl, azidomethyl, triazole–steroid, and pyridinium motifs, enabling the introduction of biologically relevant functionalities while maintaining steric protection around the metal-binding site. These precursors were efficiently converted into linear Cu(I)–NHC complexes via a weak-base protocol and into Ru(II)–arene carbonato and dichloro NHC complexes using an analogous methodology, highlighting operationally simple, scalable approaches suitable for sensitive or multifunctional ligands. Structural characterization confirmed the formation of well-defined metal–carbene species. Biological evaluation revealed that Cu(I)–NHC complexes exhibit potent antiproliferative activity against ovarian (A2780, A2780cis) and breast (MCF-7) cancer cells, including cisplatin-resistant models, and induce apoptosis with moderate selectivity over non-tumorigenic keratinocytes. In contrast, Ru(II)–NHC complexes displayed moderate cytotoxicity but are consistent with profiles favouring anti-metastatic and mechanistically distinct actions. These results underscore the potential of backbonefunctionalized NHC ligands to fine-tune metallodrug activity and highlight Cu(I)–NHC complexes as promising candidates for further development against resistant cancers. Pyridinium ; Carbene ; Steric effects ; Cytotoxicity ; Triazole ; Biological activity ; Selectivity N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Metal complexes synthesis and properties ; Click Chemistry and Applications
Authors: Harishchandra S. Nishad | Rajesh R. Jaiswar | Sagar M. Mane | Jaewoong Lee | Pravin S. Walke
Source: Batteries & Supercaps (article, 2026-03-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Morphology Tuning of Ni <sub>3</sub> O <sub>6</sub> /Co <sub>3</sub> O <sub>4</sub> Donut Nanostructure as High‐Performance Positive Electrode for Aqueous Hybrid Supercapacitor Hybrid supercapacitors (HSs) have a great potential to bridge the gap between battery and supercapacitor by offering high energy density and power simultaneously. It is highly crucial to design appropriate battery‐type electrode materials for HSs to deliver both high capacity and fast charge‐discharge performance. We report the facile route and rapid preparation technique of bimetallic oxide Ni 3 O 6 /Co 3 O 4 (CNO) nanocomposite with a unique donut‐like morphology by simple one‐step wet chemical methods. Further, the donut‐like morphology was fine‐tuned by changing the urea concentration of 5 mmol (CNO‐1), 10 mmol (CNO‐2), and 20 mmol (CNO‐3) without compromising the hexagonal (Ni 3 O 6 )/cubic (Co 3 O 4 ) crystal structure of all samples. Moreover, the three‐electrode measurements exhibit specific capacitances of 219, 284, and 231 F g −1 at 0.5 A g −1 for CNO‐1, CNO‐2, and CNO‐3, respectively. Furthermore, a HS device delivers a specific capacitance of 120 F g −1 at 1 A g −1 , along with an energy density of 47 W h kg −1 and a power density of 8500 W kg −1 . It maintains 72% capacitance retention and excellent coulombic efficiency of 99% up to 5000 cycles, signifying stable long‐term performance. Hence, this work demonstrates an effective and scalable strategy for tailoring the morphology of bimetallic oxide nanocomposites for advanced aqueous HSs. Supercapacitor ; Capacitance ; Bimetallic strip ; Nanocomposite ; Electrode ; Power density ; Oxide ; Nanostructure ; Aqueous solution Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced battery technologies research
Authors: Jinyan Wang | Nihong Que | Hongrui Xiao | Yue Lu | Yue Cui | Yanqi Gao | Guowei Liu | Yuzeng Zhao | Honghua Ge
Source: Polymer (article, 2026-03-18)
Field: Materials Science — Polymers and Plastics

Development of polyetheramine-loaded calcium polyacrylate self-healing microcapsules for anti-corrosion coatings on low-carbon steel in marine environments Corrosion ; Dielectric spectroscopy ; Fourier transform infrared spectroscopy ; Epoxy ; Coating ; Thermal analysis ; Diffusion ; Polymer Polymer composites and self-healing ; Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability
Authors: Prajna Parimita Mohanty | Showkat H. Mir | Rajeev Ahuja | Sudip Chakraborty
Source: Chemistry of Materials (article, 2026-02-02)
Field: Chemistry — Inorganic Chemistry

Tuning Catalytic Activity in Nitride Perovskite Through Strain-Induced Rashba Spin Splitting Manipulation Rashba spin splitting is an emerging phenomenon originating from the synergistic effect of relativistic spin–orbit coupling (SOC) due to the presence of a heavy constituent element and the noncentrosymmetric crystal structure. We recently observed Rashba spin splitting in the rare nitride perovskite CeNbN3. This work explores how tuning the Rashba spin splitting strength can enhance photocatalytic water splitting and hydrogen evolution reaction (HER) activity. Based on our electronic structure calculations, we have observed the fine-tuning of Rashba spin splitting in CeNbN3 under the influence of compressive strain and the corresponding impact on HER activity. The evolution of electronic band structure, Rashba spin splitting strength, and spin texture under compressive strain corresponds well with the hydrogen adsorption free energy determined from the constructed reaction coordinate mapping of the HER mechanism. The strength of spin splitting shows a correlation with improved HER activity, which is in line with the influence of the Rashba effect. Rashba effect ; Water splitting ; Perovskite (structure) ; Spin (aerodynamics) ; Nitride ; Spintronics ; Photocatalytic water splitting ; Energy level splitting ; Fine structure Inorganic Chemistry and Materials ; Machine Learning in Materials Science ; Advanced Condensed Matter Physics
Authors: Yue Chen | Shiqiang Feng | Juan‐Feng Zhu | Nuo Yang | Xiangfu Hu | Dan Xu | Yan Wang | Lijun Hu | Haixia Liu | Youzhi Yang | Weigao Xu | F. J. Cheng | Lin Wu | Xue‐Jun Wu
Source: ACS Nano (article, 2026-03-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Precision Synthesis of Symmetrical Stellated Icosahedrons for Tailored Plasmonics and Magnetic Assembly Symmetrically branched metal nanostructures with intricate structural features and exceptional physicochemical properties demonstrate a significant potential for diverse applications. Nevertheless, achieving precise morphological control over these nanostructures with adjustable dimensions poses a considerable challenge, especially for stellated icosahedrons (STICs) with 20 orderly arranged branches. Here, we present a template replication strategy for the controllable synthesis of metal STICs with various compositions, featuring high yield, uniformity, and adjustable dimensions. The synthesis relies on fine-tuning the reduction kinetics toward heterogeneous nucleation and growth through optimizing the reduction potential of the metal precursors. Notably, the synthesized Au STICs exhibit tunable localized surface plasmon resonances and scattering spectra by varying their sizes as well as profound surface-enhanced Raman scattering (SERS) activity. Electron energy-loss spectroscopy and numerical simulations confirm the symmetrical distribution of their surface plasmon resonances, enabling the polarization-angle-dependent SERS enhancement. Moreover, the resulting magnetic Ni-NiP<sub><i>x</i></sub> STICs exhibit chain-like self-assembly under magnetic fields. This work offers an approach to the rational synthesis of branched nanostructures with complex and intricate architectures that hold significant promise for applications in SERS and catalysis. Plasmon ; Raman scattering ; Nanostructure ; Nucleation ; Scattering ; Metal ; Raman spectroscopy ; Surface plasmon Gold and Silver Nanoparticles Synthesis and Applications ; Laser-Ablation Synthesis of Nanoparticles ; Copper-based nanomaterials and applications
Authors: Yuqiang Li | Shuaike Shen | Jiaqing Xie | Zhuo Yang | Antong Zhang | Shuzhou Sun | Bo Gao | Tianfan Fu | Biqing Qi
Source: Research Square (preprint, 2026-03-20)
Field: Materials Science — Materials Chemistry

SpecMol: A Unified Framework for Spectroscopy-Grounded Molecular Modeling and Evaluation Molecular model ; Representation (politics) ; Molecular spectroscopy ; Bridge (graph theory) ; Molecular dynamics ; Property (philosophy) ; Unified Model Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Molecular spectroscopy and chirality
Authors: Katarina Ćeranić | Branislav Milovanović | Nikola Fišić | Milena Petković
Source: Chemical Physics Letters (article, 2026-03-04)
Field: Chemistry — Spectroscopy

Heteroatom effects on magnesium ion coordination by crown ethers Heteroatom ; Crown (dentistry) ; Magnesium ; Ion Molecular Sensors and Ion Detection ; Lanthanide and Transition Metal Complexes ; Magnesium in Health and Disease
Authors: Mithun Kumar | Sourabh Mandol | Babu Vishwanath Hemanth Kumar | Vamsi Krishna V V | Girish B M | Sanjay Mavinkere Rangappa | Suchart Siengchin | Vishnu Vijay Kumar
Source: Journal of Natural Fibers (article, 2026-02-12)
Field: Materials Science — Materials Chemistry

Effect of Sugarcane/Al <sub>2</sub> O <sub>3</sub> /TiO <sub>2</sub> Reinforcement on Thermal Conductivity of Epoxy Hybrid Composites Using Parallel GA-PSO Modeling Evaluation The present investigation studies the thermal conductivity of epoxy hybrid composites incorporating sugarcane, alumina (Al2O3), and titania (TiO2) with a parallel Genetic Algorithm-Particle Swarm Optimization (parallel GA-PSO) modeling technique. The generated MATLAB code enables statistical and systematic parametric evaluation of thermal conductivity for these epoxy laminates, employing GA and PSO for fine-tuning and extensive solution exploration. The model predicts enhanced thermal conductivity of hybrid composites by optimizing crucial factors such as particulate loading and fiber volume proportion. The optimization frameworks, with adjustable factors including mutation rate, crossover rate, and population size, facilitate comprehensive experimentation to determine thermal conductivity improvements. This investigation determines the effectiveness of the approach in optimizing the accurate configuration of reinforcement, with findings validated through residual and regression analysis. The research develops an effective optimization approach to enhance polymer composite thermal conductivity for engineering applications using lightweight structures. However, the current findings are based entirely on computational modeling and require experimental validation to confirm practical applicability. Thermal conductivity ; Epoxy ; Composite number ; Crossover ; Parametric statistics ; Particle swarm optimization ; Multiphysics ; MATLAB Thermal properties of materials ; Natural Fiber Reinforced Composites ; Smart Materials for Construction
Authors: Yifan Xing | Lexian Wu | Yiting Xu | Haowen Huang
Source: Talanta (article, 2026-01-18)
Field: Materials Science — Materials Chemistry

Conformation-gated dual enzyme activity in a hemoglobin-based gadolinium single-atom catalyst for adaptive biosensing Catalysis ; Biosensor ; Cysteine ; Enzyme ; Biocatalysis ; Flexibility (engineering) ; Acetylcholinesterase ; Allosteric regulation Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Nanocluster Synthesis and Applications
Authors: Yufei Wu | Carlos Caro | Esther Matamoros | Jesús David Urbano‐Gámez | Silvia Lope-Piedrafita | Yolanda Vida | Maria Luisa García‐Martín | J. Vidal-Gancedo | Vega Lloveras
Source: ACS Polymers Au (article, 2026-02-17)
Field: Materials Science — Polymers and Plastics

Designing Water-Soluble Macromolecules for Biomedical Use: PEG Chains versus Amino Acids─A Case Study in MRI Contrast Agents Understanding how macromolecular architecture and interfacial hydration govern magnetic relaxation is crucial for the rational design of next-generation Magnetic Resonance Imaging (MRI) contrast agents. Here, we compare two water-solubilization strategies for organic radical dendrimers: using short-chain poly(ethylene glycol) (PEG) linkers versus amino acid-derived carboxylate sodium salt linkers. By synthesizing third- and fourth-generation dendrimers functionalized with these respective groups (denoted as GnPEG and GnNa, where n = 3, 4), we achieved well-controlled branching and radical loading. This design enables a systematic investigation into how linker chemistry governs molecular flexibility, interfacial hydration, and spin exchange efficiency. In vitro MRI revealed that the GnNa series exhibits higher longitudinal relaxivity (r1) than the GnPEG counterparts. Electron paramagnetic resonance (EPR) spectroscopy and molecular dynamics (MD) simulations were employed to elucidate the factors underlying these differences. The combined experimental and computational analysis indicates that amino acid carboxylate linkers enhance hydration and hydrogen bonding at the dendrimer–solvent interface relative to PEG-linked analogues, correlating with improved relaxivity. In vitro and in vivo MRI studies demonstrated that G4Na achieves an r1 of 5.01 mM–1·s–1 per molecular entity at 7 T─comparable to or exceeding commercial Gd3+-based agents─while maintaining physiological stability, rapid renal clearance, and effective tumor imaging capability. These findings demonstrate that fine-tuning dendrimer–solvent interface interactions through amino acid carboxylate linkers provides a robust strategy for optimizing water accessibility and relaxation efficiency in macromolecular MRI agents. This work establishes a clear structure–interface–function relationship that can guide the future design of biomacromolecules or biocolloidal architectures for biomedical imaging. Macromolecule ; Dendrimer ; Carboxylate ; Electron paramagnetic resonance ; Relaxation (psychology) ; Rational design ; Branching (polymer chemistry) ; Nuclear magnetic resonance spectroscopy ; Molecular dynamics Dendrimers and Hyperbranched Polymers ; Lanthanide and Transition Metal Complexes ; Nanoparticle-Based Drug Delivery