jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Huiling Lei | Jinsheng Li | Zixiao Zhang | Zi’an Lin | Guangxu Zhang | Jianjian Huang | Shuhan Dai | Guojiao Wu | Hongmei Liu | Yuzhou Wu
Source: Small Structures (article, 2025-12-31)
Field: Materials Science — Biomaterials

Peptide‐Peptide Nucleic Acid Hybrid Hydrogel Based on Sequence Programmable Morphological Change for DNA Data Storage Peptide‐based hydrogels provide biocompatible, stimuli‐responsive platforms, while peptide‐DNA hybrids extend programmability through hybridization‐driven crosslinking. However, nucleobase incorporation can influence peptide self‐assembly pathways. We demonstrate that the introduction of bases can directly alter the transition of peptides between gel and solution, offering an alternative mechanism to hybridization‐dependent approaches. Using peptide nucleic acid–guanine as a molecular bridge, guanine attachment shifts peptide assemblies from gel to solution states. Conversely, introducing complementary cytosine‐rich DNA sequences triggers a solution‐to‐gel transition. This morphological switching is sequence‐specific, enabling precise spatiotemporal control of gelation. Structural and rheological analyses confirm guanine's critical role in altering peptide backbone organization and enabling dynamic reconfiguration. As a demonstration of this programmable material's capabilities, we applied the hydrogel for DNA data storage. The hydrogel protects encapsulated DNA information from enzymatic degradation and facilitates precise digital information retrieval, establishing a robust storage medium for synthetic DNA‐encoded data. This strategy leverages nucleic acid sequence specificity to directly manipulate peptide nanostructure, advancing the design of smart, stimuli‐responsive biomaterials. Nucleic acid ; Peptide ; DNA ; Peptide nucleic acid ; Self-healing hydrogels ; Sequence (biology) ; Guanine ; Peptide sequence Supramolecular Self-Assembly in Materials ; Hydrogels: synthesis, properties, applications ; Supramolecular Chemistry and Complexes
Authors: Aleksandra Khomutetckaia | Peter Ehlers | Alexander Villinger | Peter Langer
Source: Molecules (article, 2025-06-16)
Field: Chemistry — Organic Chemistry

Synthesis and Properties of 1H-Pyrrolo[3′,2′:3,4]fluoreno[9,1-gh]quinolines and 7H-Pyrrolo[2′,3′,4′:4,10]anthra[1,9-fg]quinolines We report the synthesis of pyrrolo[3',2':3,4]fluoreno[9,1-<i>gh</i>]quinoline and pyrrolo[2',3',4':4,10]anthra[1,9-<i>fg</i>]quinoline derivatives. This novel class of N-doped polycyclic heteroaromatic compounds was synthesized by a site-selective cross-coupling reaction followed by acid-mediated cycloisomerization and Pd-catalyzed CH arylation as the final ring-closing reactions. Preliminary optical and aromatic properties were studied by means of steady-state absorption and fluorescence spectroscopy and DFT calculation. Special emphasis was placed on the impact of ring alternation and position of the N-doping within the scaffold. Chemistry ; Stereochemistry ; Combinatorial chemistry Synthesis and Properties of Aromatic Compounds ; Synthesis and Reactivity of Heterocycles ; Organic Electronics and Photovoltaics
Authors: V. Dhayalan
Source: Beilstein Journal of Organic Chemistry (article, 2025-11-21)
Field: Chemistry — Organic Chemistry

Visible-light-driven NHC and organophotoredox dual catalysis for the synthesis of carbonyl compounds Over the past two decades, organocatalyzed visible-light-mediated radical chemistry has significantly influenced modern synthetic organic chemistry. In particular, dual catalysis combining <i>N</i>-heterocyclic carbenes (NHCs) with organophotocatalysts (e.g., 4CzIPN, eosin Y, rhodamine, 3DPAFIPN, Mes-Acr-Me<sup>+</sup>ClO<sub>4</sub> <sup>-</sup>) has emerged as a powerful photocatalytic strategy for efficiently constructing a wide variety of carbonyl compounds via radical cross-coupling processes. This cooperative organic dual catalysis has great potential in medicinal, pharmaceutical, and materials science applications, including the development of organic semiconductors and polymers. In recent years, NHC-involved photocatalysis has attracted considerable attention in synthetic organic chemistry, and particularly in the late-stage functionalization of bioactive compounds, drugs, and natural products. This review highlights recent advances in NHC-organophotoredox dual catalysis, focusing on methodology development, mechanistic insights, and reaction scope for synthesizing carbonyl compounds and pharmaceutically relevant intermediates. Moreover, this catalytic system operates under green and sustainable conditions, tolerating a broad range of functional groups and substrate scope, and utilizes low-cost, atom-economical, non-toxic starting materials. Catalysis ; Photocatalysis ; Organic synthesis ; Dual role ; Dual (grammatical number) ; Substrate (aquarium) ; Organocatalysis ; Scope (computer science) Radical Photochemical Reactions ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Click Chemistry and Applications
Authors: Daniel Truchan | Adriana Annušová | Guilhem Curé | Matej Mičušík | Vojtěch Nádaždy | Mário Kotlár | Giulia C. Fadda | Peter Nádaždy | M. Jergel | Claire Wilhelm | Aurore Van de Walle | Peter Šiffalovič | Yoann Lalatonne
Source: Discover Nano (article, 2025-11-05)
Field: Materials Science — Materials Chemistry

Tailoring the optoelectronic properties of MoOX nanoparticles: a novel microwave-assisted synthesis for near-infrared absorbing polyoxometallic clusters The emergence of novel catalytic, electrochemical, and biomedical applications of nanomaterials requires an understanding of their structural basis for stimuli-responsive performance. The chemistry of polyoxometallic nanomaterials, with a variety of interesting properties, remains poorly explored. In this study, microwave-assisted non-aqueous sol-gel synthesis was used for the first time to prepare nanoparticles based on polyoxomolybdates. Their optoelectronic properties, focusing on laser-triggered photothermal response, were investigated in detail depending on the synthesis temperature. Significant differences were observed between products prepared from the same precursor via a fast protocol by varying the synthesis temperature. Only low-temperature synthesis (≤ 90 °C) yielded near-infrared (NIR) photothermally active MoO<sub>X</sub> nanoparticles. The regular packing with large lattice defects of these clusters, along with a low reduction degree, allows water molecules to penetrate and interact with surface Mo = O bonds, forming intermediate electron states within the bandgap. These intermediate electron states are responsible for the NIR laser response suitable for photothermia. Additionally, the NIR response can be modulated in a controlled manner even after synthesis through electrochemical impedance spectroscopy. These findings have direct implications for MoO<sub>X</sub> photothermal therapy, targeted defect engineering of polyoxomolybdate structures, and their electrochemical and biological applications. Photothermal therapy ; Nanomaterials ; Nanoparticle ; Laser ; Electrochemistry ; Molecule Polyoxometalates: Synthesis and Applications ; Transition Metal Oxide Nanomaterials ; Catalysis and Oxidation Reactions
Authors: Meghana Pandit | Mr. Shivam Namdeo Vanjari | Miss. Saloni Mahadevrao Bhuibhar | Miss. Shital S. Rokade | Avinash S. Jiddewar
Source: International Journal of Advanced Research in Science Communication and Technology (article, 2025-01-02)
Field: Materials Science — Biomaterials

Nanoparticles Use in Cancer Therapy Cancer is one of the major causes of mortality worldwide and advanced techniques for therapy are urgently needed. According to huge studies and the best use of nanoparticles for cancer treatment the nanoparticle is play a consequent role as a drug delivery system. Nanoparticles generally divided into 3 major parts inorganics, organic, hybrid. Due to their small structure, they effectively deliver drug and achieve EPR effect. Among these gold nanoparticles are found successful agent for cancer therapy. Mesoporous Silica Nano-particle become novel and promising drug delivery vehicle. carbon nanotubes quantum dots, organic nanoparticles and hybrid nanoparticles also play a important role in cancer therapy. This review highlights mainly the different types of Nanoparticles in cancer therapy their synthesis and targeting atsite Cancer therapy ; Cancer ; Nanotechnology ; Medicine ; Materials science ; Internal medicine Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: Liping Yan | Takumi Moriyama | Y. AKITA | Satoshi Muratsugu | Mizuki Tada | Makoto Yamashita | Yuma Morimoto
Source: Chemical Science (article, 2025-12-09)
Field: Chemistry — Organic Chemistry

Low-oxidation state dirhodium complex produced by four-electron reduction of dirhodium( <scp>ii</scp> ) complex supported by a flexible macrocyclic ligand Dinuclear rhodium complexes represent a distinct class of transition-metal compounds, exhibiting unique reactivity enabled by close metal-metal proximity. However, despite extensive investigations, access to highly reduced Rh<sub>2</sub> complexes has remained a challenge due to their intrinsic instability. Herein, we report the synthesis and characterization of a series of dirhodium complexes in the formal oxidation states of Rh<sup>II</sup> <sub>2</sub>, Rh<sup>I</sup> <sub>2</sub>, and Rh<sup>0</sup> <sub>2</sub>, supported by a flexible macrocyclic bis(pyridinediimine) (PDI<sub>2</sub>) ligand. Single-crystal X-ray diffraction analysis revealed the crystal structure of the Rh<sub>2</sub> complexes. The PDI<sub>2</sub> ligand system flexibly adapts both structure and electronics across redox states, facilitating reversible multielectron interconversion. Structural analysis, UV-vis-NIR spectroscopy, Rh L<sub>3</sub>-edge absorption spectroscopy, and DFT calculations collectively demonstrate that the Rh<sup>I</sup> <sub>2</sub> and Rh<sup>0</sup> <sub>2</sub> complexes are stabilized by delocalization of electron density onto the redox-active PDI<sub>2</sub> ligand. Moreover, molecular orbital analysis indicates that the Rh<sup>0</sup> <sub>2</sub> complex features a Rh-Rh bond mediated by 5p orbital interactions. This work offers fundamental insights into the electronic structure and bonding of dirhodium complexes in low oxidation states and expands the design principles for redox-active bimetallic systems. Bimetallic strip ; Reactivity (psychology) ; Ligand (biochemistry) ; Delocalized electron ; Macrocyclic ligand ; Rhodium ; Redox ; Oxidation state ; Electronic structure Organometallic Complex Synthesis and Catalysis ; Magnetism in coordination complexes ; Synthesis and Properties of Aromatic Compounds
Authors: Clara Uriel | Alberto Hernández | Natalia Casado | Jorge Bañuelos | Eduardo Duque-Redondo | Lourdes Infantes | Inmaculada García‐Moreno | Ana M. Gómez | J. Cristobal López
Source: Organic Letters (article, 2025-12-08)
Field: Materials Science — Materials Chemistry

Acid-Catalyzed Dehydrative Nucleophilic Substitutions of 2,6-Di(hydroxymethyl) BODIPYs: A Platform for BODIPY Functionalization We report the synthesis of the novel 2,6-di(hydroxymethyl)-1,3,5,7-tetramethyl-8-phenyl BODIPY and its utility in efficient Lewis-acid-catalyzed dehydrative nucleophilic substitution reactions. This diol, readily prepared via a formylation/reduction sequence from the corresponding tetramethyl BODIPY, undergoes bisfunctionalization with a variety of nucleophiles to yield 2,6-substituted BODIPY fluorophores. Notably, the use of trimethylsilyl azide as a nucleophile provides a "clickable" BODIPY, suited for bioconjugation. Furthermore, employing BODIPY or BOPHY as a nucleophile successfully led to a BODIPY trimer and the first example of bis(BOPHY)-BODIPY, respectively, with the latter showcasing its potential as a novel light-harvesting fluorophore. BODIPY ; Nucleophile ; Yield (engineering) ; Trimer ; Azide ; Nucleophilic substitution ; Trimethylsilyl azide ; Surface modification Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Carbon and Quantum Dots Applications
Authors: Nilesh V. Junghare, Jotiram K. Chavan, Rushikesh S. Gurav | Santosh V. Madhale Rushikesh R. Patil | Sandesh B. Jirage Swapnil D. Khorate
Source: International Journal of Advanced Research in Science Communication and Technology (article, 2025-12-29)
Field: Materials Science — Biomaterials

Green Synthesis and Characterization of ZnO Nanoparticles Using Calotropis Gigantea Latex and Evaluation of Their Antibacterial Activity The concept of green chemistry has provided a new platform for the environmentally propitious synthesis, non-hazardous to the environment and human health. Now a-days synthesis of nanomaterials with plant extracts have been a source of brainwave in designing commercial products for promising applications like biosensors, photo catalysis, antimicrobial and antioxidant technologies, etc. In the present study, zinc oxide (ZnO) nanoparticles (NPs) synthesized by using the latex extract of Calotropis gigantea plant in aqueous medium via green synthesis. The resultant products were thoroughly analyzed using different analytical techniques such as UV-Vis Fourier Transform Infrared spectrophotometer and XRD technique. The XRD patterns reveal that the synthesized NPs crystallized with (101) growth direction. The synthesized NPs are evaluated using its antimicrobial action against Staphylococcus aureus and Klebsiella pneumonia. It is shown that the C. gigantea latex extract capped of ZnO based NPs exhibit better antibacterial activity against selected strains. The as prepared ZnO nanoparticles were used as a photocatalyst to degrade Rhodamine B dye with a catalyst load of 0.2 g and efficiency of 94.14 % degradation of within 220 min Antibacterial activity ; Nanomaterials ; Fourier transform infrared spectroscopy ; Antimicrobial ; Nanoparticle ; Zinc ; Rhodamine B ; Photocatalysis Phytochemistry and Bioactive Compounds ; Nanoparticles: synthesis and applications ; Pharmacology and Nanomedicine Research
Authors: Kaiting Sun | C.J. Qian | Wenlu Sun | Bo-Yang | Youyou Zheng | Xun Yang | Shuyu Huang | Shihui Liu
Source:  (preprint, 2025-06-30)
Field: Chemistry — Organic Chemistry

Metal-free Photochemical Halophosphonium Salts-mediated C(sp3)-H Functionalization A halophosphonium salts platform merges ligand-to-phosphorus charge transfer (LPCT) and hydrogen atom transfer (HAT) for metal-free C(sp 3 )-H functionalization under visible light. Surface modification ; Metal ; Chemistry ; Photochemistry ; Organic chemistry ; Physical chemistry Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis ; Radical Photochemical Reactions
Authors: Fengxiang Guo | Chao Sun | Mo Xian | Huibin Zou
Source: Separations (article, 2025-06-01)
Field: Materials Science — Materials Chemistry

Adsorption and Absorption Techniques for the Separation of Gaseous C2–C5 Olefins Volatile C2–C5 olefins are important bulk chemicals in the polymer industry. Traditionally, C2–C5 olefins are produced from cracked petroleum resources using an energy-consuming and hazardous distillation method. Currently, volatile olefins can be produced from renewable biomass. To obtain polymer-grade volatile olefins from diversified resources, more sustainable and feasible separation techniques need to be developed. This review focuses on two updated separation techniques for C2–C5 olefins: (a) adsorption separation, which separates olefins through porous affinity, the pi complexation effect, and size-exclusion and gate-opening sieving, and (b) liquid absorption separation, which utilizes either organic solvents or ionic liquids for olefin separation. In this review, different separation techniques are compared in terms of their mechanisms and operation conditions in the separation of different types of C2–C5 olefins from variable resources, such as cracked ethylene/propylene/butylene/isoprene and bio-isoprene. Adsorption ; Absorption (acoustics) ; Chemistry ; Chromatography ; Separation (statistics) ; Chemical engineering ; Organic chemistry ; Materials science ; Computer science ; Engineering Catalytic Processes in Materials Science ; Zeolite Catalysis and Synthesis ; Membrane Separation and Gas Transport
Authors: Katerina N. Panagiotaki | Kyriaki-Marina Lyra | Aggeliki Papavasiliou | Dimitris Tsiourvas | Zili Sideratou
Source: International Journal of Molecular Sciences (article, 2025-05-28)
Field: Chemistry — Organic Chemistry

Alkyltriphenylphosphonium-Functionalized Hyperbranched Polyethyleneimine Nanoparticles for Safe and Efficient Bacterial Eradication: A Structure–Property Relationship Study Polymeric antibacterial agents are attracting attention due to their increased bactericidal efficiency and low probability of causing drug resistance. Their activity, usually attributed to electrostatic interactions and subsequent disruption of cell membranes, is attributed to the number and chemical structure of their functional groups. In this study, hyperbranched polyethyleneimines (PEIs) of two different molecular weights were functionalized with amphiphilic alkyltriphenylphosphonium groups, which are known to induce membrane penetration, especially in cells with high membrane potential. The obtained nanoparticles were chemically and physicochemically characterized, and their inhibition potential against Gram (-) <i>E. coli</i> and Gram (+) <i>S. aureus</i> bacteria was determined. The effects of polymer molecular weight, alkyl chain length, and the number of triphenylphosphonium groups on their antimicrobial efficacy were studied. All compounds exhibited antibacterial properties, especially against <i>S. aureus</i> (MIC < 50 μg/mL). Low-molecular-weight polymeric derivatives and longer alkyl chains proved more efficient against both <i>E. coli</i> (MIC = 20 μg/mL) and <i>S. aureus</i> (MIC = 0.25 μg/mL). SEM images depicted changes in cell morphology, bacterial membrane disruption, and leakage of intracellular contents, signifying loss of cell viability. Minimal cytotoxicity against three mammalian cell lines at relevant antibacterial concentrations demonstrated the potential of a structure-property relationship approach for novel potent antibacterial polymers. Nanoparticle ; Chemistry ; Nanotechnology ; Combinatorial chemistry ; Materials science ; Chemical engineering ; Engineering Antimicrobial agents and applications ; Pharmaceutical and Antibiotic Environmental Impacts ; Bacterial biofilms and quorum sensing
Authors: В. С. Павлов | О. А. Пономарева | D. V. Bruter | I. V. Dobryakova | I. A. Kostyukov | Oksana I. Grinevich | A. K. Buryak | Vladimir L. Zholobenko | І. І. Іванова
Source: Petroleum Chemistry (article, 2025-04-01)
Field: Chemistry — Inorganic Chemistry

Deactivation of NaY in Aniline Alkylation with Methanol: Accumulation Kinetics, Composition, and Localization of Coke Deposits Abstract This study investigates the kinetics of deactivation of a commercial NaY zeolite catalyst in alkylation of aniline with methanol due to coke deposition. In order to identify the accumulation trend, composition, and localization of coke deposits, a series of zeolite catalyst samples differing in reactor residence time were obtained. The catalysts and the accumulated coke deposits were characterized by X-ray fluorescence analysis, X-ray powder diffraction, TGA/DTA, SEM, low-temperature nitrogen adsorption, 27 Al and 13 C MAS NMR, NH 3 -TPD, and GC/MS. The coke species deposited on the catalyst during the reaction were found to mostly consist of long-chain aliphatic compounds (mainly alkanes) and heterocyclic aromatics. Both the TGA and GC/MS data showed that the relative content of aliphatic compounds increased with the progress of the catalyst deactivation. Moreover, the variation in the zeolite’s interplanar distances (measured by XRD) showed that the aliphatics were mainly localized in the zeolite pores. Kinetics ; Alkylation ; Methanol ; Aniline ; Coke ; Chemistry ; Composition (language) ; Organic chemistry ; Chemical engineering ; Inorganic chemistry ; Nuclear chemistry ; Catalysis Zeolite Catalysis and Synthesis ; Catalysis and Oxidation Reactions ; Advanced NMR Techniques and Applications
Authors: Alaa M. Younis | Majd Alfaiz | Muneera Alrasheedi | Sitah Almotiry
Source: Egyptian Journal of Aquatic Biology and Fisheries (article, 2025-11-01)
Field: Materials Science — Materials Chemistry

Removal of Pharmaceutical Pollutants from Aquatic Mediums Using MXene Nanocomposites: Mechanisms, Advances, and Challenges Pharmaceutical pollutants are now seen as one of the growing environmental problems worldwide. They remain in water for long periods, accumulate in ecosystems, and can contribute to antimicrobial resistance. Most traditional wastewater treatment systems cannot remove these substances efficiently because of their strong chemical stability and complex molecular structures. In recent studies, two-dimensional materials called MXenes, made of transition metal carbides and nitrides, have shown strong potential for removing pharmaceutical compounds. Their layered design, wide surface area, and reactive sites make them effective through several mechanisms such as electrostatic attraction, hydrogen bonding, π–π stacking, photocatalytic degradation, and electrochemical oxidation. When MXenes are combined with other materials like polymers, metal oxides (for example, TiO₂ and ZnO), or carbon-based substances, their performance and stability improve even more. In addition, they can be reused through regeneration methods like solvent washing or electrochemical reactivation without losing much efficiency. Overall, MXenes provide a promising and sustainable solution for the treatment of pharmaceutical wastewater. MXenes ; Pollutant ; Wastewater ; Electrochemistry ; Water pollutants ; Sewage treatment ; Chemical stability MXene and MAX Phase Materials ; Membrane Separation Technologies ; Advanced Photocatalysis Techniques
Authors: Samrat Sarkar | Anjana V. Mathath | Debashree Chakraborty
Source: ChemPhysChem (article, 2025-04-08)
Field: Materials Science — Biomaterials

Controlling the Morphology and Orientation of the Helical Self‐Assembly of Pyrazine Derivatives by Tuning Hydration Shells A combination of density functional theory (DFT) and classical molecular dynamics simulations is performed to unveil the guiding force in the self-assembly process of the pyrazine-based biopolymers to helical nanostructures. The highlight of the study shows the decisive role of the solvent-ligand H-bonding and the inter-molecular pi-pi stacking not only ensures the unidirectional packing of the helical structure but also the rotation of left-handed to the right-handed helical structure of the molecule. This transition is supported by the bulk release of the "ordered" water molecules. The extent of this bonding can be tuned by the temperature, concentration, and type of the metal ions. Smaller ions like Na<sup>+</sup> and Al<sup>3+</sup> destroy the structure, whereas bigger ions like Zn<sup>2+</sup>, Ni<sup>2+</sup>, and Au<sup>3+</sup> preserve and rotate the structure according to their concentration. The interaction energy between the pyrazine derivatives is found to be high (-9000 kJ mol<sup>-1</sup>) for right-handed rotation of the helix, which increases further with the addition of D-histidine, forming a superhelical structure (-10300 kJ mol<sup>-1</sup>). The insights gained from this work can be used to generate nanostructures of desired morphology. Pyrazine ; Stacking ; Crystallography ; Molecule ; Helix (gastropod) ; Molecular dynamics ; Chemistry ; Ion ; Metal ions in aqueous solution ; Solvent ; Nanostructure ; Chemical physics ; Morphology (biology) ; Ligand (biochemistry) ; Self-assembly ; Materials science ; Computational chemistry ; Stereochemistry ; Nanotechnology ; Organic chemistry Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; DNA and Nucleic Acid Chemistry