jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Universitatea din București | Diana-Mădălina Găboreanu | Institutul de Cercetare al Universității din București (ICUB) | Institutul Național de Cercetare-Dezvoltare pentru Științe Biologice | Ioana Cristina Marinaș
Source: ROMANIAN BIOTECHNOLOGICAL LETTERS (article, 2025-06-04)
Field: Chemistry — Organic Chemistry

Review-Controlled Release of Essential Oils: Mechanisms, Biocompatibility, and Application Perspectives The efficient control of essential oils (EOs) active compounds release is essential, especially in pharmaceutical formulations, where the stability and bioavailability of active compounds are critical. The use of an encapsulation matrix with specific properties allows for the adjustment of solubility differences, diffusion, and controlled degradation, ensuring optimal and prolonged release of active substances. On the other side, the biocompatibility and safety of materials used for medical applications, the delivery of active pharmaceutical ingredients, the preservation of food and their use in the cosmetics industry are essential factors. The functionalized materials should neither be toxic, nor cause inflammatory or other pathogenic processes. Therefore, a thorough control of the mechanism of release of the active principle, as well as the factors influencing biocompatibility, possible side effects that might occur as a result of biodegradation of the material, must be carried out, and all this is possible by performing biocompatibility tests. Biocompatibility ; Chemistry ; Biochemical engineering ; Nanotechnology ; Materials science ; Engineering ; Organic chemistry Synthetic Organic Chemistry Methods ; Plant-Derived Bioactive Compounds ; 3D Printing in Biomedical Research
Authors: Sunil Kumar Reddy Tamatam | Srikanth Jupudi | Teja Nayudu | Manimaran Bhaskaran | Veera Venkata i Satyanarayana Reddy Karr | Krishna Reddy
Source: International Journal of Environmental Sciences (article, 2025-09-02)
Field: Materials Science — Biomaterials

Bi-Layered Nanofibrous Mats For The Effective Treatment Of Infected Diabetic Wounds Diabetic foot ulcers (DFUs) remain one of the most severe complications of diabetes, often leading to chronic infections, prolonged hospitalization, and lower-limb amputations. Advanced wound dressings with multifunctional properties are essential to address both delayed tissue regeneration and infection control. In this study, a bi-layered electros pun nanofibrous mat was developed by combining two distinct functional layers: a PCL–Deferoxamine layer designed to promote angiogenesis and tissue regeneration, and a Chitosan–Collagen–PVA/Silver Sulfadiazine layer providing antibacterial protection and moisture balance. The mats were fabricated using optimized electrospinning parameters and characterized by SEM, FTIR, DSC, and XRD. SEM images revealed smooth, bead-free fibers with uniform morphology, while FTIR confirmed successful drug incorporation without significant chemical incompatibility. DSC and XRD results indicated a reduction in drug crystallinity, suggesting amorphous encapsulation, which is beneficial for solubility and sustained release. Collectively, the bilayer nanofibrous mats demonstrated favorable morphology, stability, and dual therapeutic potential, making them a promising candidate for the effective management of infected diabetic wounds. Electrospinning ; Nanofiber ; Regeneration (biology) ; Layer (electronics) ; Wound healing ; Bilayer ; Sulfadiazine Electrospun Nanofibers in Biomedical Applications ; Wound Healing and Treatments ; Diabetic Foot Ulcer Assessment and Management
Authors: Saravanakumar Thayuman Pillai
Source: ChemRxiv (preprint, 2025-02-11)
Field: Materials Science — Ceramics and Composites

Microphase Separation Technique Mediated SiCN Ceramics: A Method for Mesostructuring of Polymer Derived SiCN Ceramics Polymer-derived ceramics (PDCs) are widely utilised across various fields, including engineering, science, and medicine. The ability to enhance their surface properties through mesostructuring transforms bulk PDCs into advanced materials with superior functionalities. Among PDCs, silicon carbonitride (SiCN) stands out as a non-oxide ceramic with exceptional properties such as high-temperature resistance, chemical inertness, mechanical stress resistance, and semiconducting capability. This review focuses on mesostructuring of SiCN ceramics through microphase separation of direct inorganic precursor-block-organic copolymers and other significant approaches. This approach is particularly advantageous, as the resulting mesostructured SiCN ceramics can be precisely tuned by adjusting polymer ratios, controlling thermal cross-linking, and implementing programmed pyrolysis. Furthermore, this method enables the synthesis of mesostructured SiCN-supported metal nanoparticles for catalysis. By incorporating metal precursors into amphiphilic copolymers prior to microphase separation and pyrolysis, a convenient and efficient route to catalytic materials is established. This review provides a comprehensive discussion of existing research on mesostructured SiCN ceramics and their supported catalysts, with a particular emphasis on self-assembly and microphase separation techniques. Ceramic ; Materials science ; Polymer ; Composite material ; Chemical engineering ; Engineering Advanced ceramic materials synthesis ; Advanced materials and composites ; Aluminum Alloys Composites Properties
Authors: Roshan Shrestha | Riccardo Alessandri | Martin Vögele | Cécile Hilpert | Paulo C. T. Souza | ‪Siewert J. Marrink | Luca Monticelli
Source: ChemRxiv (preprint, 2025-07-22)
Field: Materials Science — Materials Chemistry

Martini 3 coarse-grained models for carbon nanomaterials The Martini model is a coarse-grained force field allowing simulations of biomolecular systems as well as a range of materials, including different types of nanomaterials of technological interest. Recently, a new version of the force field (version 3) has been released, that includes new parameters for lipids, proteins, carbohydrates, and a number of small molecules, but not yet carbon nanomaterials. Here, we present new Martini models for three major types of carbon nanomaterials: fullerene, carbon nanotubes, and graphene. The new models were parameterized within the Martini 3 framework, and reproduce semi-quantitatively a range of properties for each material. In particular, the model of fullerene yields excellent solid-state properties and good properties in solution, including correct trends in partitioning between different solvents and realistic translocation across lipid membranes. The models of carbon nanotubes reproduce the atomistic behavior of nanotube porins spanning lipid bilayers. The model of graphene reproduces structural and elastic properties, as well as trends in experimental adsorption enthalpies of organic molecules. All new models can be used in large-scale simulations to study the interaction with the wide variety of molecules already available in the Martini 3 force field, including biomolecular and synthetic systems. Nanomaterials ; Carbon fibers ; Environmental science ; Computer science ; Nanotechnology ; Materials science ; Composite material ; Composite number Graphene research and applications ; Carbon Nanotubes in Composites ; Fiber-reinforced polymer composites
Authors: Beatrice Bernadette Mascitti | Giordano Zanoni | Alex van der Ham | Luming Yang | Lorenzo Franco | Fabrizio Mancin | Federico Rastrelli | Tomas Orlando
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Chemistry — Spectroscopy

Nanoparticle-assisted dynamic nuclear polarization in liquids Gold nanoparticles (AuNPs) protected with self-assembled organic monolayers represent versatile nanostructures with applications in catalysis, molecular sensing, and recognition. The ordered arrangement of ligands within the monolayer promotes specific orientations and proximities of functional groups, facilitating weak yet selective interactions with small molecules in solution. In the context of nuclear magnetic resonance (NMR), AuNPs can act as magnetization reservoirs, allowing selective transfer to interacting molecules and making them promising chemosensors. While "NMR chemosensing" typically exploits nucleus-nucleus magnetization transfer mechanisms, we explored the potential of electron-nucleus interactions to allow selectively enhanced Overhauser effect dynamic nuclear polarization (OE-DNP). To this aim, we designed AuNPs simultaneously functionalized with two different thiols: a radical-bearing thiol as a polarizing agent for OE-DNP and an organic thiol tailored with different head groups to impart selective recognition. To evaluate both the polarization transfer efficiency and the selectivity, we performed OE-DNP experiments on a mixture of chloroform and methanol. Our results show sizeable enhancements on chloroform, possibly limited only by the mobility of the radical. On the other hand, the affinity for methanol does not correspond to greater enhancements on this target molecule. Although the system, as designed, does not provide efficient DNP on methanol as expected, our results confirm that AuNPs may be used as polarizing agents at magnetic fields up to 9.4 T. We foresee that future modifications of the nanoparticles' monolayer will allow the combination of spin polarization transfer efficiency with molecular recognition, offering a novel strategy to boost hyperpolarization techniques and expanding their application towards NMR detection of specific analytes. Polarizer ; Nanoparticle ; Polarization (electrochemistry) ; Nanotechnology ; Chemistry ; Materials science ; Optics ; Physical chemistry ; Birefringence ; Physics Advanced NMR Techniques and Applications ; Electron Spin Resonance Studies ; Solid-state spectroscopy and crystallography
Authors: Malín G. Lüdicke | Jonas Schramm | Martin Wichert | Ralph A. Sperling
Source: Reaction Chemistry & Engineering (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Gas–liquid flow synthesis of Zn<sub>3</sub>N<sub>2</sub>-quantum dots Continuous process engineering leads production of fine chemicals to a new level of industrialisation. Quantum dot ; Flow (mathematics) ; Materials science ; Physics ; Nanotechnology ; Mechanics ZnO doping and properties ; Quantum Dots Synthesis And Properties ; Perovskite Materials and Applications
Authors: Soumalya Bhattacharyya | Stephen P. Argent | Ben S. Pilgrim
Source: ChemRxiv (preprint, 2025-05-18)
Field: Chemistry — Inorganic Chemistry

Fluorinated twists: A pathway to a stable Pd8L16 square antiprism Within the extensive family of PdnL2n metal-organic cages, some structures are much easier to access than others. Ligands are generally constructed from planar aromatic linkers. Whilst small structures (Pd2L4 to Pd6L12) and large pseudospherical structures (≥Pd12L24) can be readily obtained from these flat aryl-based ligands, strategies to intermediate-sized structures have remained elusive as the required angle between metal-ligand coordination vectors (90°-120°) is hard to construct from the common toolkit of organic molecules. Herein, we report the Pd8L16 square antiprism as a new addition to the PdnL2n family; a structure shown as thermodynamically stable both in solution and the solid state for the first time. The ligand achieves close to the ideal angle of 105.1° needed for the square antiprism through incorporation of a perfluorobiphenyl backbone. The substantial dihedral twist induced by the fluorines diverges the coordination vectors compared to non-fluorous examples, whilst crucially maintaining ligand rigidity to avoid formation of mixtures of structures – a strategy we believe will have widespread applications in (metallo)supramolecular chemistry. Square antiprism ; Square (algebra) ; Medicine ; Mathematics ; Combinatorics ; Physics ; Geometry Inorganic Fluorides and Related Compounds ; Silicone and Siloxane Chemistry
Authors: Xinlin Zha | Mengjuan Zuo | Mengying Luo | Zhenzhen Jiang | Jing Lü | Xin Chen | Zhong Yan | Xuan Zhang | Haining You | Yingying Li | Yi Xiong | Ying Liu | Liu Leo Liu | Mufang Li | Dong Wang
Source: Nature Communications (article, 2025-12-15)
Field: Chemistry — Organic Chemistry

Chiroptical isomerization in chiral covalent organic frameworks with identical mesoscopic helicity Chirality amplification and transfer strategies enable covalent organic polymers (COPs) to adopt supramolecular helicity with diverse structural and functional possibilities. Although helicity and chiroptical response typically correlate, we reveal a distinct chiroptical isomerization in helical COPs, where polymers with identical mesoscopic helicity exhibit opposite chiroptical activities. Using a supramolecular templating method, we prepared helical polyimines that maintain uniform helicity yet display reversed Cotton effects upon subtle variations in a single polymerization parameter, such as monomer structures, good-solvent identity, or good/poor solvent ratios. This inversion likely originates from opposite chiral packing of sub-nanometer building units while preserving overall helicity. Leveraging the high symmetry and dynamic covalency of these polyimines, we transformed them into thermodynamically stable helical covalent organic frameworks (COFs) via stepwise linker exchange. Remarkably, both the mesoscopic helicity and the chiroptical isomerization behavior were retained throughout the crystallization process, providing direct evidence for chiroptical isomerization in COFs and enabling advanced design principles for tunable chiral materials. Helicity ; Mesoscopic physics ; Chirality (physics) ; Isomerization ; Supramolecular chemistry ; Supramolecular chirality ; Covalent bond ; Enantiopure drug Synthesis and Properties of Aromatic Compounds ; Covalent Organic Framework Applications ; Supramolecular Chemistry and Complexes
Authors: Bruce M. Prince
Source: Preprints.org (preprint, 2025-01-22)
Field: Chemistry — Inorganic Chemistry

Harnessing Nitrous Oxide for Sustainable Methane Activation: A Computational Exploration of CNC-Ligated Iron Catalysts This study employs DFT at the APFD/def2-TZVP level, with SMD solvation in THF, to investigate the catalytic activation of methane by [(κ3-CNC)Fe(N₂O)]2+ cation complexes. The catalytic mechanism encompasses three key steps: oxygen atom transfer (OAT), hydrogen atom abstraction (HAA), and oxygen radical rebound (ORR). Computational results identify OAT as the rate-determining step, with activation barriers of −10.2 kcal/mol and 5.0 kcal/mol for κ1-O- and κ1-N-bound intermediates in the gas and solvent phases, respectively. Methane activation proceeds via HAA, with energy barriers of 16.0–25.2 kcal/mol depending on the spin state and solvation, followed by ORR, which occurs efficiently with barriers as low as 6.4 kcal/mol. The triplet (S = 1) and quintet (S = 2) spin states exhibit critical roles in the catalytic pathway, with intersystem crossing facilitating optimal reactivity. Spin density analysis highlights the oxyl radical character of the FeIV=O intermediate as essential for activating methane’s strong C–H bond. These findings underscore the catalytic potential of CNC-ligated iron complexes for methane functionalization and demonstrate their dual environmental benefits by utilizing methane and reducing nitrous oxide, a potent greenhouse gas. Chemistry ; Catalysis ; Methane ; Solvation ; Photochemistry ; Oxide ; Intersystem crossing ; Inorganic chemistry ; Solvent ; Organic chemistry ; Excited state Metal-Catalyzed Oxygenation Mechanisms ; Advanced oxidation water treatment ; CO2 Reduction Techniques and Catalysts
Authors: Markose Joshy | Venkataramanarao G. Anand
Source: ChemRxiv (preprint, 2025-07-01)
Field: Materials Science — Materials Chemistry

Synthesis for β-meso quadruply fused porphyrins A one pot synthetic strategy for β-meso quadruply fused porphyrins is attempted. For the first time Pictet Spengler reaction was employed for macrocyclization deviating from classical approach of post synthetic modification of porphyrin framework. The monomers were designed in a way that facilitated macrocylization and peripheral fusion simultaneously. Metal templated synthetic approach was utilized to stabilize macrocyclic framework. The macrocycle was purified by scavenging the impurities and did not require column chromatographic separation. This was due to the presence of imine bonds in the periphery that allowed for selective precipitation of porphyrin by protonation. The low yield of macrocycle was rationalized on the basis of strain accumulation during macrocyclization. Chemistry ; Business Porphyrin and Phthalocyanine Chemistry ; Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes
Authors: Yasuhiro Takashima | Taku Sawayama | Nobuhiko Hosono | Takashi Uemura
Source: Angewandte Chemie (article, 2025-08-27)
Field: Chemistry — Inorganic Chemistry

Regioselective Separation and Extraction of Polyalkylthiophene by Metal–Organic Frameworks Abstract Here, we report a novel method for selectively extracting high‐regioregularity (RR) poly(3‐hexylthiophene) (P3HT) from crude mixtures using metal–organic frameworks (MOFs) as nanoporous separation media. This approach leverages a kinetically driven “threading” mechanism in one‐dimensional MOF channels, which discriminate subtle differences in the bonding patterns, e.g., head‐head and head‐tail linkages, in the main chain. By employing both MOF column chromatography and batch‐scale separation techniques, higher RR fractions of P3HT were readily extracted from a crude mixture containing lower RR fractions. Regioselectivity ; Extraction (chemistry) ; Metal-organic framework ; Chemistry ; Metal ; Organic chemistry ; Combinatorial chemistry ; Catalysis ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Organic and Molecular Conductors Research ; Electrochemical Analysis and Applications
Authors: Olivia Agnes Basant | Edgardo Lobo | Gerard Pena | Maged Henary
Source: Preprints.org (preprint, 2025-11-24)
Field: Materials Science — Materials Chemistry

Delving into the Inception of BODIPY Dyes: Paradigms of In Vivo Bioimaging, Chemosensing, and Photodynamic/Photothermal Therapy Boron-dipyrromethene (BODIPY) dyes belong to a class of organoboron compounds that have become ubiquitous for researchers in areas of fluorescence imaging, photodynamic therapy, and optoelectronics. The intrinsic qualities of BODIPY dyes and their me-so-modified structural analogs, Aza-BODIPY dyes, have propelled their recent increase in use in biomedical applications. The two scaffolds have high quantum yields, narrow absorption and emission bandwidths with large Stokes’ shifts, and high photo- and thermal stability. Because their properties are independent of solvent polarity and dye functionality, they can be tuned to promote novel analytical methods, resulting in the adaptation of the physicochemical and spectral properties of the dyes. In this review of BODIPY and Aza-BODIPY scaffolds, we will summarize their spectral properties, synthetic methods of preparation, and applications reported between 2014 and 2025. This review aims to summarize the advances in chemosensing, especially pH sensor development, and the advances in NIR-II window bioimaging probes. We hope that this succinct overview of Aza-BODIPY scaffolds will highlight their untapped potential, elucidating insights that may catalyze novel ideas in the physical organic realm of BODIPY. BODIPY ; Photodynamic therapy ; Fluorescence ; In vivo ; Spectral properties ; Cancer therapy Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Carbon and Quantum Dots Applications
Authors: Aleksei V. Emelianov | Kamila K. Mentel | Amr Ghazy | Joona Pekkanen | Yuhan Wang | Andreas Johansson | Maarit Karppinen | Mika Pettersson
Source: ChemRxiv (article, 2025-12-07)
Field: Materials Science — Materials Chemistry

Area-Selective Atomic/Molecular Layer Deposition of Europium-Organic Thin Films on Graphene and Other 2D Materials for Photoluminescent Heterostructures Graphene ; Photoluminescence ; Thin film ; Heterojunction ; Pulsed laser deposition ; Femtosecond ; Work function ; Nucleation ; Laser 2D Materials and Applications ; Graphene research and applications ; Organic Electronics and Photovoltaics
Authors: Lingyan Zhao | Minsong Zhang | Shao Yang | Tongyue Zhu | Zichen Wang | Y.J Bi | Hongwu Wang | Jiandong Cui
Source: Food Science and Human Wellness (article, 2025-12-01)
Field: Materials Science — Materials Chemistry

Compartmentalized multi-enzyme immobilization in hierarchical shell-shell structure for glucose detection Recent years, incorporation of multiple enzymes into matrix is considered as promising candidates for constructing highly sensitive glucose-responsive systems. However, the stochastic nature of traditional multi-enzyme immobilization techniques makes it challenging to precisely control the spatial arrangement of enzyme molecules. Here, a new hierarchical shell-shell (HSS) multi-enzyme structure was constructed using interfacial growth method and colloidal hydrated zinc sulphate to be used as a soft template (Cyt C@HSS@GOx). In this process, glutathione (GSH) hybrid ZIF-67 was used as the guest MOF and hollow ZIF-8 as the host MOF. The resultant Cyt C@HSS@GOx exhibited high activity by separating cytochrome C (Cyt C) and glucose oxidase (GOx) in two independent compartments. This method can accurately locate the spatial position of multiple enzymes, weaken enzyme-to-enzyme inhibition, and enhance the channeling effect of substrates, thus improving the catalytic performance of multiple enzymes. The resulting Cyt C@HSS@GOx showed 230% higher activity than free enzymes, and maintained good stability under extreme pH and temperature conditions. Furthermore, Cyt C@HSS@GOx demonstrated 71.25% retention of its initial activity following seven cycles, providing good reusability. Particularly, Cyt C@HSS@GOx has been demonstrated to possess a glucose detection limit as low as 0.38 μmol/L, with a reaction time of only three minutes. This strategy provides a rapid and accurate glucose detection method. Glucose oxidase ; Immobilized enzyme ; Detection limit ; Enzyme ; Matrix (chemical analysis) ; Colloid ; Catalysis Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Electrochemical sensors and biosensors
Authors: Jan Romano‐deGea | Irina Sinenko | Peter M. F. Pânzar | Adriana Neves Vieira | Lindsey E. K. Frederiksen | Kseniya Glinkina | Farzaneh Fadaei‐Tirani | Rosario Scopelliti | Fabien Kuttler | Kelvin Lau | Paul J. Dyson
Source: Chemical Science (article, 2025-12-29)
Field: Chemistry — Organic Chemistry

Unconventional chalcogen-containing azolylidene metal complexes as potential anticancer therapeutics Organometallic compounds with N-heterocyclic carbene (NHC) ligands have been studied for their anticancer and antimicrobial properties, with imidazole and benzimidazole derivatives being the predominant scaffolds for potential NHC-containing drugs. In contrast, chalcogen-containing azolylidene ligands, (N,Y)HCs (Y = O, S, Se), remain largely unexplored in both medicinal inorganic chemistry and, more generally, in inorganic chemistry. Consequently, to study the effect of the incorporation of a chalcogen atom in the ligand, classical (N,N)HC complexes of platinum, gold and ruthenium were selected based on their previously reported biological activity and proposed mechanisms of action, and their (N,Y)HC (Y = O, S, Se) analogues were synthesised. The electronic and steric properties of the ligands and complexes were explored and their biological activity was evaluated. The introduction of a chalcogen atom within the heterocyclic scaffold of the ligands was found to modulate their interaction with biomolecules and regulate the cytotoxicity of the metal complexes towards ovarian cancer cells. Chalcogen ; Benzimidazole ; Steric effects ; Imidazole ; Ruthenium ; Cytotoxicity ; Biomolecule ; Carbene N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Metal complexes synthesis and properties ; Synthesis of Tetrazole Derivatives