jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ali A. El‐Samak | Frank Lee | Mengtao Wang | James A. Gott | Fengzai Tang | Chris Herron | Marc Walker | Tony McNally
Source: Advanced Composites and Hybrid Materials (article, 2025-10-31)
Field: Materials Science — Materials Chemistry

Graphite precursor processing controlled performance of graphene nanoplatelet (GNP)–filled SBR Abstract The top-down preparation of graphene nanoplatelets (GNPs) from graphite using different processing methods yields GNPs with very different structural and morphological properties. Hitherto, the role the processing history of the precursor graphite has on the resultant GNPs and their efficacy as a functional filler for rubbers is poorly understood, particularly with regard to the formation of an interphase region between the filler and matrix and the mechanical and cure properties of styrene-butadiene rubber (SBR) compounds. Two types of GNPs (GNP1 and GNP2), with distinct morphology, crystallinity, defect density, and lateral dimensions, were incorporated into SBR to investigate the impact of GNP type on filler dispersion, filler-filler, and filler-rubber interactions on the resulting compound performance. The inclusion of GNP2, with higher crystallinity, larger lateral dimensions, and an absence of defects in the form of folds/bends, significantly outperforms GNP1 in terms of bound rubber content, crosslink density, and mechanical properties. The addition of GNP2 to SBR resulted in a 55% increase in modulus at 100% strain, 50% increase in tensile strength, and a 25% increase in elongation at break compared to the carbon black (CB) filled equivalent. This enhanced reinforcement is derived from the formation of an extensive GNP2–GNP2 network and improved filler-rubber interactions. GNP2 was more highly dispersed in the SBR matrix resulting in more effective curing, reduced crack propagation, and enhanced abrasion resistance in comparison to traditional carbon black filled SBR (RCB). This work provides valuable insights into the impact of graphite processing on the structural properties of GNPs and highlights the importance these properties play in reinforcing SBR. Graphical Abstract Natural rubber ; Graphite ; Carbon black ; Ultimate tensile strength ; Filler (materials) ; Elongation ; Abrasion (mechanical) ; Elastomer Graphene research and applications ; Polymer Nanocomposites and Properties ; Graphite, nuclear technology, radiation studies
Authors: В. А. Осипова | Isabella Tavernaro | Lingcong Ge | Winald R. Kitzmann | Katja Heinze | Michael R. Reithofer | Ute Resch‐Genger
Source: Nano Research (article, 2025-01-08)
Field: Materials Science — Materials Chemistry

Complete protection of NIR-luminescent molecular rubies from oxygen quenching in air by L-arginine-mediated silica nanoparticles The application of emerging luminophores such as near-infrared (NIR) emissive earth-abundant chromium(III) (Cr<sup>III</sup>) complexes and triplet- triplet annihilation upconversion (TTA-UC) systems in air as optical reporters for bioimaging or photonic materials for energy conversion requires simple and efficient strategies for their complete protection from luminescence quenching by oxygen. Therefore, we explored the influence of sol-gel synthesis routes on the oxygen protection efficiency of the resulting core and core/shell silica nanoparticles (SiO2 NPs), utilizing the molecular ruby-type luminophores <strong>CrPF</strong><strong>6 </strong>([Cr(ddpd)2](PF6)3; ddpd = <em>N</em>,<em>N</em>’-dimethyl-<em>N</em>,<em>N</em>’-dipyridin-2-ylpyridin-2,6-diamine) and <strong>CrBF</strong><strong>4 </strong>([Cr(ddpd)2](BF4)3) with their oxygen-dependent, but polarity-, proticity-, viscosity-, and concentration-independent luminescence as optical probes for oxygen permeability. The sol-gel chemistry routes we assessed include the classical Stöber method and the underexplored L-arginine approach, which relies on the controlled hydrolysis of tetraethoxysilane (TEOS) in a biphasic cyclohexane/water system with the catalyst L-arginine. As demonstrated by luminescence measurements of air- and argon-saturated dispersions of <strong>CrPF</strong><strong>6</strong>- and <strong>CrBF</strong><strong>4</strong>-stained SiO2 NPs of different size and particle architecture, utilizing the luminescence decay kinetics of argon-saturated solutions of <strong>CrPF</strong><strong>6 </strong>and <strong>CrBF</strong><strong>4 </strong>in acetonitrile (ACN) as benchmarks, only SiO2 NPs or shells synthesized by the L-arginine approach provided complete oxygen protection of the Cr<sup>III</sup> complexes under ambient conditions. We ascribe the different oxygen shielding efficiencies of the silica networks explored to differences in density and surface chemistry of the resulting nanomaterials and coatings, leading to different oxygen permeabilities. Our L-arginine based silica encapsulation strategy can open the door for the efficient usage of oxygen-sensitive luminophores and TTA-UC systems as optical reporters and spectral shifters in air in the future. Quenching (fluorescence) ; Luminescence ; Nanoparticle ; Oxygen ; Arginine ; Molecular oxygen ; Materials science ; Chemical engineering ; Chemistry ; Photochemistry ; Nanotechnology ; Fluorescence ; Biochemistry ; Organic chemistry ; Optoelectronics ; Optics Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Porphyrin and Phthalocyanine Chemistry
Authors: Fan Yang | Y. Nasiru | A Isah | Aimery De Mallmann | Mostafa Taoufik | Régis M. Gauvin | C.M. Thomas
Source: Macromolecular Rapid Communications (article, 2025-12-05)
Field: Materials Science — Biomaterials

From Molecule to Material: How Support Changes Heterobimetallic Catalysts in Lactide Polymerization Sustainable production of polylactide demands catalysts that are both recoverable and capable of delivering precise molar mass and stereocontrol. A series of heterobimetallic complexes [(THF)NaFe(OtBu)<sub>3</sub>]<sub>2</sub>, [(THF)<sub>2</sub>KFe(OtBu)<sub>3</sub>]<sub>2</sub>, [KZn(OtBu)<sub>3</sub>]<sub>2</sub>, [(THF)KCu(OtBu)<sub>3</sub>]<sub>∞</sub> and [(THF)KCo(OtBu)<sub>3</sub>]<sub>2</sub> was evaluated as precursors for heterogeneous catalysts by grafting onto dehydroxylated silica. All complexes demonstrated activity in the ring-opening polymerization of lactide. Notably, the silica-supported [(THF)KFe(OtBu)<sub>2</sub>]<sub>/</sub>SiO<sub>2-700</sub> and [(THF)NaFe(OtBu)<sub>2</sub>]<sub>/</sub>SiO<sub>2-700</sub> systems exhibited high efficiency, promising recyclability, and afforded predictable molar masses (M<sub>n,exp</sub> close to M<sub>n,th</sub>) with narrow dispersities. These findings highlight new opportunities for designing recyclable catalysts for sustainable PLA synthesis. Catalysis ; Molar mass ; Polymerization ; Molar ratio ; Lactide ; Grafting ; Molecule biodegradable polymer synthesis and properties ; Organometallic Complex Synthesis and Catalysis ; Carbon dioxide utilization in catalysis
Authors: G. N. Lipunova | Emiliya V. Nosova | Valery N. Charushin
Source: Preprints.org (preprint, 2025-08-12)
Field: Chemistry — Organic Chemistry

Quinazolines [a]-annelated by Five-Membered Heterocycles: Synthesis and Biological Activity This review covers article and patent data obtained mostly within the period 2013−2024 on the synthesis and biological activity of quinazolines [a]-annelated by five-membered heterocycles. Pyrrolo-, (iso)indolo-, pyrazolo-, indazolo-, (benz)imidazo-, (benz)thiazolo- and triazolo- [a]quinazoline systems have shown multiple potential activities against numerous targets. We highlight that most research efforts are directed to design of anticancer, antibacterial, anti-inflammatory and other agents of azolo[a]quinazoline nature. This review emphases both on the medicinal chemistry aspects of pyrrolo[a]-, (iso)indolo[a]- and azolo[a]quinazolines and comprehensive synthetic strategies of quinazolines annelated at N(1)–C(2) bond in the perspective of drug development and discovery. Chemistry Quinazolinone synthesis and applications ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and Biological Evaluation
Authors: N Schneider | А. М. Орлова | Nuwanthika Dilrukshi Kumarage | Patrick Théato | Kevin Neumann
Source: Macromolecular Rapid Communications (article, 2025-10-14)
Field: Materials Science — Surfaces, Coatings and Films

Hydrophilic Poly(Iminopyridinium Ylide)s: Defining a New Chemical Space for Poly(ylide)s Rising hypersensitivity to PEG and accelerated blood clearance highlight the need for alternative charge-neutral hydrophilic polymers. Poly(ylide)s represent a class of hydrophilic polymers with biocompatibility and antifouling properties. Here, we explore poly(iminopyridinium ylide) (PIPY) as a versatile nano- and biomedical building block. PIPY is synthesized via post-polymerization modification of poly(pentafluorophenyl acrylate), maintaining a narrow molecular weight distribution. PIPY's structure was confirmed by NMR, FTIR, and SEC. PIPY is soluble in water, saline, MeOH, and DMSO, and remains stable from strongly acidic to physiological pH. Critical aggregation concentration and DOSY NMR measurements indicate an anti-polyelectrolyte effect and minimal responsiveness to apolar environments, respectively. Notably, PIPY exhibits minimal, entropically driven binding to biomolecules such as bovine serum albumin and lysozyme. This low interaction is critical for its ability to prevent insulin fibrillation upon heating, suggesting utility as a protein-stabilizing matrix. These combined properties position PIPY as a promising material for future bio- and nanomedical applications. Biocompatibility ; Biomolecule ; Polymer ; Biofouling ; Bovine serum albumin ; PEG ratio ; Chemical modification Polymer Surface Interaction Studies ; Electrospun Nanofibers in Biomedical Applications ; Total Knee Arthroplasty Outcomes
Authors: Mehboob Khan | Abdur Rab | Muhammad Mustafa | Sana Ullah | Sadiq ur Rehman | Rizwan Asghar | Lubna Zafar
Source: Scholars International Journal of Chemistry and Material Sciences (article, 2025-10-17)
Field: Materials Science — Polymers and Plastics

Density Functional Theory (DFT) Investigation of Thiophene-Pyrrole Copolymers for VOC and Inorganic Gas Sensing Applications This study presents a comprehensive DFT-based investigation of thiophene-pyrrole copolymers (1PT, 2PT, and 3PT) as sensing materials for volatile organic compounds (VOCs) and inorganic gases, including NH₃, CHCl₃, CO₂, and CH₂O₂. The structural optimization, interaction energies, natural bond orbital (NBO) charge analysis, HOMO-LUMO band gap, and TD-DFT simulated UV-Vis spectra were analyzed using the B3LYP functional and 6-31G(d) basis set. Among the analytes, ammonia exhibited the highest interaction energy (−10.60 kcal/mol) with the 3PT copolymer, indicating strong hydrogen bonding. NBO results further validated significant charge transfer, particularly in 2PT complexes. A red shift in UV-Vis absorption spectra confirmed enhanced conductivity and sensing potential. This study supports the use of thiophene-pyrrole copolymers as cost-effective and highly sensitive materials for gas sensor development. Density functional theory ; Copolymer ; Natural bond orbital ; Conductivity ; Absorption (acoustics) ; Hydrogen bond ; Absorption spectroscopy ; Band gap ; Spectral line Conducting polymers and applications ; Various Chemistry Research Topics ; Molecular Junctions and Nanostructures
Authors: Luca Mensing | Marcus Layh | Marian Hebenbrock
Source: Crystals (article, 2025-11-20)
Field: Chemistry — Physical and Theoretical Chemistry

Halogens On, H-Bonds Off—Insights into Structure Control of Dihalogenated Imidazole Derivatives Halogen bonds play an important role in the targeted generation of solid-state structures, with polyhalogenated compounds enabling the simultaneous formation of various interactions. In this manuscript, we investigate the interactions of dihalogenated compounds in the solid state. Unlike investigated in previous studies, the introduction of protective groups in these compounds prevents the formation of dominant hydrogen bonds. The structures of diiodo imidazole derivatives are compared with the analogous dibromo compounds. A total of four different protective groups (two benzylic and two oxycarbonyl protective groups) are introduced and the respective compounds are characterized by X-ray crystallography. The significance of the protective groups for the solid-state structure can be distinguished on the basis of the additional donor atoms and functional groups. It can be seen that the iodo compounds in particular are capable of forming halogen bonds and that additional structural motifs can be generated by suitable protective groups. Halogen ; Imidazole ; Hydrogen bond ; Halogenation ; Bromine ; Group (periodic table) Crystallography and molecular interactions ; Inorganic Fluorides and Related Compounds ; Crystal structures of chemical compounds
Authors: Neha P. Sharnagate | Adesh B. Samrit | Mahima R. Bijewar | Deepak S. Dodke | Prachi J. Dangre
Source: Journal of Emerging Technologies and Innovative Research (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

The Triphenyl Imidazole (TPI) Scaffold as a Privileged Structure in Drug Discovery: Recent Advances in Multi Target Kinase Inhibition and SAR Profiling. The triaryl imidazole (TPI) scaffold has emerged as a privileged structure in modern drug discovery due to its versatile biological activity, distinct electronic profile, and structural adaptability. Characterized by an electron-rich imidazole core and three hydrophobic aryl rings, TPI derivatives demonstrate strong interactions with diverse biological targets, enabling potent inhibitory effects across multiple disease pathways. Recent developments highlight their prominence as multi-target kinase inhibitors, particularly against p38 MAPK and focal adhesion kinase (FAK), where their structural framework allows optimal binding within deep hydrophobic enzyme pockets. Alongside anticancer potential, TPI derivatives also exhibit broad pharmacological activities including anti-inflammatory, analgesic, antimicrobial, antifungal, and antioxidant effects. However, their high lipophilicity and poor aqueous solubility present significant biopharmaceutical challenges, driving research toward strategic molecular derivatization, N-1 functionalization, and modern formulation approaches to improve drug-likeness. This review consolidates recent advances in synthetic strategies, structure-activity relationships, and therapeutic applications, positioning triphenyl imidazole as a robust platform for developing next-generation multitarget therapeutics. Lipophilicity ; Drug discovery ; Imidazole ; Scaffold ; Biopharmaceutical ; Kinase ; Drug Synthesis and biological activity ; Click Chemistry and Applications ; Multicomponent Synthesis of Heterocycles
Authors: Rei Star | Sangeeta Saikia | Amar Jyoti Bhuyan | Shamima Hussain | Dimpul Konwar | Lakhinath Saikia
Source: Journal of Heterocyclic Chemistry (article, 2025-12-09)
Field: Chemistry — Organic Chemistry

Magnetically Recoverable <scp> CuFe <sub>2</sub> O <sub>4</sub> </scp> Catalyzed Direct Synthesis of Phenoxypyrimidines From Arylboronic Acids and Chloropyrimidines: A Heterogeneous Avenue ABSTRACT Majority of the established procedures of synthesizing phenoxypyrimidines employ phenols and their simple salts as one of the substrates. However, phenols are toxic and can initiate secondary and tertiary burns when come into direct contact with the skin. Recently, our research group developed a very efficient homogeneous reaction protocol for cascade synthesis of phenoxypyrimidines starting from chloropyrimidines and arylboronic acids that could avoid use of phenols as substrate in presence of Cu(NO 3 ) 2 •H 2 O as a catalyst and DABCO as a ligand. The current work describes our first effort to develop a heterogeneous reaction protocol for the same. Magnetically active CuFe 2 O 4 nanoparticles were prepared and checked for the purpose. CuFe 2 O 4 nanoparticles prepared in presence of 1 wt.% of cetyltributylammonium‐bromide (CTAB) as surfactant have been found effective to carry out the transformation in aqueous medium. Generality of the developed protocol has been demonstrated by synthesizing 15 numbers of phenoxypyrimidines. The catalyst system can be recovered very easily, and it is reused up to 4th run without any significant loss in activity. While laboratory prepared CuFe 2 O 4 nanoparticles were characterized using FT‐IR, XRD, and SEM–EDX analyses, all the synthesized compounds were characterized using 1 H and 13 C NMR spectroscopy. Catalysis ; Phenols ; DABCO ; Homogeneous ; Nanoparticle ; Substrate (aquarium) ; Aqueous solution ; Reaction conditions Multicomponent Synthesis of Heterocycles ; Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions
Authors: Rajanilatha K | Shailendra Jain
Source: International Journal on Science and Technology (article, 2025-06-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Engineered Cadmium and Manganese Nanomaterials: Performance Evaluation in Energy Storage and Catalytic Systems Cd and Mn nanomaterials engineered have become promising in the two fields of energy storage and catalytic systems. This paper provides a detailed comparison of the electrochemical and catalytic activity of pure CdO, pure MnO2, and Cd -Mn nanocomposites synthesized through the controlled precipitation and calcination techniques. These materials were described by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and electrochemical impedance spectroscopy (EIS). The storage performance of energy was estimated by measuring lithium-ion battery (LIB) and supercapacitor, and the catalytic performance was estimated by measuring oxidative degradation of model organic pollutants in ambient conditions. Cd-Mn composite nanomaterial showed a high level of specific capacitance of 310 F/g at 1 A/g current density, which is better than CdO of 180 F/g and MnO2 of 240 F/g. The Cd-Mn composite was found to have a reversible specific capacity of 380 mAh/g in battery usage and exhibited catalytic degradation efficiency of 88 and 84 with organic dyes and nitro-aromatic compounds, respectively. This was due to the synergistic effect of Cd and Mn components, growth in the surface area (72-98 m 2/G), and electron transfer kinetics. These findings demonstrate that Cd-Mn nanomaterials are an efficient multifunctional material that can solve energy and environmental problems at the same time. Nanomaterials ; Catalysis ; Calcination ; Dielectric spectroscopy ; Battery (electricity) ; Manganese ; Energy storage ; Degradation (telecommunications) ; Electrochemistry Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced battery technologies research
Authors: Danjun Fu | Zhu Jun | Lulu Wang | Rui Liu | Liuying Jiao | Zhenghao Li | Xiaofei Zhang | Le Yang | Pengfei Ou | Jishan Wu
Source: Nature Communications (article, 2025-12-13)
Field: Chemistry — Inorganic Chemistry

Biradical-mediated synergistic electrocatalysis using metal-free redox molecular catalysts Nature's redox enzymes achieve remarkable selectivity by organizing active sites with precise spatial control, an ability difficult to replicate in synthetic systems. Inspired by this, we report a class of stable, metal-free bicarbenium-based molecular catalysts that undergo electrochemical two-electron reduction to form biradical intermediates. These biradicals are confined within a rigid xanthene bridge ( ~ 4.3 Å), creating a spatially defined pocket that engages paramagnetic substrates, such as O₂ and NO, resembling nature's synergistic catalysis. This biradical-mediated synergistic catalysis enables highly selective two-electron oxygen reduction (99.3% H<sub>2</sub>O<sub>2</sub> selectivity, 96.8% Faradaic efficiency, 2.21 mol g⁻¹<sub>cat</sub> h⁻¹ productivity) and three-electron nitric oxide reduction (NH₂OH as major product, 87.2% Faradaic efficiency, 1.68 mol g<sup>-</sup>¹<sub>cat</sub> h<sup>-</sup>¹ productivity). Experimental and computational studies confirm the sustained redox cycling, supported by favorable spin-pairing and substrate binding geometries, which enhance both catalytic selectivity and efficiency. This work presents a blueprint for pathway-specific, radical-mediated catalysis, offering new design principles for metal-free electrocatalytic platforms that exploit open-shell reactivity. Redox ; Electrocatalyst ; Catalysis ; Selectivity ; Substrate (aquarium) ; Faraday efficiency Metal-Catalyzed Oxygenation Mechanisms ; Electrocatalysts for Energy Conversion ; CO2 Reduction Techniques and Catalysts
Authors: Harshil Vasoya | S.K. Dubey | Keyur Lad | Hiren Doshi | S. Chourasia
Source:  (article, 2025-08-25)
Field: Chemistry — Organic Chemistry

DESIGN AND DEVELOPMENT OF BENZOTHIAZOLE- Β-LACTAM HYBRIDS FOR ANTIPROLIFERATIVE ACTIVITY: SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL EVALUTION In recent years, the discovery and development of new therapeutic agents has become a central focus of pharmaceutical research.The benzothiazole nucleus is recognized as a key structural motif in medicinal chemistry due to its diverse biological properties, including its role in enzyme inhibition, antimicrobial activity, and anti-inflammatory effects.Incorporating other functional groups or heterocyclic systems, such as lactam rings, into benzothiazole structures has been found to enhance their biological activity, making them promising candidates for further exploration [1].Lactam rings, known for their importance in various biological processes, are commonly used in drug design to improve the stability and bioavailability of active compounds.By combining the benzothiazole core with a lactam ring, researchers might create compounds with enhanced therapeutic properties, such as improved pharmacokinetics, target specificity, and reduced side effects [2].The synthesis of novel compounds with potential therapeutic applications is essential for addressing emerging health challenges.The development of benzothiazole derivatives clubbed with lactam rings offers a promising approach to discovering new molecules with improved biological efficacy.These compounds could be useful in a variety of fields, including the treatment of bacterial or viral infections, inflammatory disorders, and other ailments that require novel therapeutic interventions.This study intends to synthesize and characterize benzothiazole-lactam derivatives, evaluating their physicochemical properties and conducting silico studies to predict their biological interactions.By integrating computational methods with vitro testing, the research seeks to establish the relevance of these compounds for further development in therapeutic applications. Benzothiazole ; Characterization (materials science) ; Chemistry ; Biology ; Biochemistry ; Nanotechnology ; Materials science Synthesis of β-Lactam Compounds ; Synthesis and Biological Evaluation ; Synthesis and Catalytic Reactions