jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Gavin Melaugh | Sam Charlton | Bonnie McCallion | Davide Marenduzzo | Cait E. MacPhee
Source: Physical review. E (article, 2025-04-17)
Field: Materials Science — Materials Chemistry

To promote network connectivity in colloidal rod suspensions, end with a tip Colloidal gels formed from patchy rods provide a promising platform to design novel functional materials and formulations. Yet, the case for localized interactions at the rod tips remains relatively unexplored. Here we probe the structure and dynamics of such systems by means of coarse-grained computer simulations, and show that the emerging tipped gel networks are fundamentally different to uniform ones. Structurally, tipped networks are better connected, and, unlike in the uniform gels, the connectivity increases with the length of the constituent rods. The dynamics are also fundamentally different, with the gelation time in the tipped networks (contrary to the uniform gels) exhibiting an inverse relationship with rod length. Rod ; Nanotechnology ; Colloid ; Network structure ; Colloidal particle ; Materials science ; Chemical physics ; Inverse ; Dynamics (music) ; Computer science ; Chemistry ; Distributed computing ; Physics ; Chemical engineering ; Engineering ; Geometry ; Mathematics Pickering emulsions and particle stabilization ; Proteins in Food Systems ; Material Dynamics and Properties
Authors: Tianqi Chen | Xin Dong | Zhijin Xu | Yaru Geng | Junhua Luo | Lina Li
Source: Laser & Photonics Review (article, 2025-12-12)
Field: Chemistry — Organic Chemistry

Ultra‐Efficient Circularly Polarized Luminescence in Chiral In‐Sb Chlorides with Near‐Unity Quantum Yield ABSTRACT Circularly polarized luminescence (CPL) materials hold significant promise in advanced optoelectronics. However, it still remains challenging to obtain chiral metal halides with simultaneously a large luminescence dissymmetry factor ( g lum ) and high photoluminescence quantum yield (PLQY). Inspired by the intriguing luminescence properties of heterometallic‐doping complexes, we successfully synthesized chiral indium‐antimony halide hybrids, ( R / S ‐MPZ) 2 In 1‐x Sb x Cl 7 ( R / S ‐1 ) (MPZ = 2‐Methylpiperazine, x ≈ 0.02), where the alloying of Sb 3+ ions significantly enhances PLQY and optimizes the distortion of metal halide octahedra, thereby synergistically improving the g lum . As a result, R ‐1 exhibits excellent CPL performance with PLQY and | g lum | values up to 98.2% and 0.1, respectively. The high figure of merit of 9.82 × 10 −2 significantly surpasses those of the reported indium‐based CPL materials. Furthermore, the resulting circularly polarized light‐emitting diode exhibits a high | g lum | value of 9.3 × 10 −3 , being superior to most reported CPL‐active materials. This work provides a robust strategy for addressing the synergistic enhancement between g lum and PLQY in CPL systems, offering a high‐performance polarized light source for quantum communication and optical encryption. Luminescence ; Quantum yield ; Photoluminescence ; Halide ; Figure of merit ; Circular polarization ; Diode ; Metal Synthesis and Properties of Aromatic Compounds ; Synthesis and characterization of novel inorganic/organometallic compounds ; Luminescence and Fluorescent Materials
Authors: Alexis B. Sabido-Barahona | Rossana Faride Vargas‐Coronado | Fernando Hernández‐Sánchez | Antonio Martínez‐Richa | José Luís Gómez Ribelles | Juan Valerio Cauich‐Rodríguez | Ángel Marcos‐Fernández
Source: Polymers (article, 2025-06-18)
Field: Materials Science — Biomaterials

Segmented Polyurethanes Based on Adipate and Sebacate Biodegradable Polyesters for Use as Nerve Guide Conduits in Peripheral Nerve Regeneration This study investigated the chemical, thermal, and mechanical properties of segmented polyurethanes (SPUs) synthesized using less common biodegradable polyester polyols, specifically poly(adipate) (PAD) and poly(sebacate) (PSC), to evaluate their potential as nerve guidance conduits (NGCs) in peripheral nerve regeneration. The synthesis of novel 4,4' methylene-bis-cyclohexyl diisocyanate (HMDI) SPUs was conducted in a two-step process: prepolymer formation and chain extension with 1,4-butanediol (BO) or 1,4-butanediamine (BA). SPUs were synthesized with two molar ratios-polyol:HMDI:BA/BO at 1:2:1 and 1:3:2 for the PAD:HMDI:BA system-to optimize mechanical properties. 1HRMN analysis verified the expected chemical structure of SPUs, whereas Raman and IR spectroscopy confirmed successful polyurethane synthesis. X-ray diffractograms showed that PAD-based SPUs (SPUPAD) were amorphous while PSC-based SPUs (SPUPSC) exhibited semi-crystalline behavior. SPUPAD showed only one degradation stage by TGA, while DSC showed one thermal event. In contrast, SPUPSC exhibited two degradation stages and three thermal events that confirmed phase separation. The longitudinal tensile properties of an NGC fabricated from SPUA-PAD-2 (PAD:HMDI:BA (1:3:2)) after 30 days of immersion in water (25 °C) showed a lower modulus (4.46 ± 0.5 MPa) than native intact nerves (15.87 ± 2.21 MPa) but a similar modulus to extracted nerves (8.19 ± 7.27 MPa). This system exhibited a longitudinal tensile force of 11.1 ± 1.6 N, which is lower than that of peripheral nerves (19.85 ± 7.21 N) but higher than that of commercial collagen-based nerve guide conduits (6.89 ± 2.6 N). The observed properties suggest that PUA-PAD-2 has potential as a biomaterial for nerve regeneration applications. Adipate ; Regeneration (biology) ; Polyester ; Peripheral nerve ; Materials science ; Nerve guidance conduit ; Anatomy ; Polymer chemistry ; Composite material ; Medicine ; Biology Electrospun Nanofibers in Biomedical Applications ; Nerve injury and regeneration ; Bone Tissue Engineering Materials
Authors: Sagar V Shiraguppi | Pooja Koganole | Suresh S Honnalli
Source: Journal of Pharma Insights and Research. (review, 2025-06-05)
Field: Chemistry — Organic Chemistry

A Review on 1,2,4-Triazoles as Scaffold for Various Pharmacological Activities The 1,2,4-triazole scaffold represents a fundamental heterocyclic system exhibiting broad-spectrum pharmacological activities. The aromatic nature and unique electronic properties of the triazole ring enable formation of stable linkages with diverse bioactive scaffolds, positioning these compounds as central elements in medicinal chemistry. Recent investigations have revealed promising applications of 1,2,4-triazole derivatives, particularly in addressing challenging therapeutic areas including tuberculosis, cancer, and inflammatory conditions. Notably, several studies document potent antitubercular effects of triazole-based hybrids such as triazoloquinazolines, benzothiazole-triazoles, and fused piperidine-triazole systems against both drug-sensitive and MDR strains of Mycobacterium tuberculosis. Structure-activity relationship studies indicate that electron-withdrawing substituents, heteroaromatic fusion, and hydrazone linkers enhance biological efficacy. The integration of Schiff and Mannich base modifications has yielded derivatives with significant antimicrobial and antioxidant properties. Modern approaches combining synthetic strategies with computational analysis and biological evaluations have accelerated the development of optimized triazole-based therapeutic agents. This paper discusses key developments in 1,2,4-triazole chemistry, emphasizing their pharmacological significance and potential for further development as therapeutic agents, with particular focus on antitubercular applications Scaffold ; Computer science ; Programming language Click Chemistry and Applications ; Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Yatakona Supriya | Tharani Munusamy | Sathasivam Sivamalar
Source: Discover Biotechnology (article, 2025-10-22)
Field: Materials Science — Materials Chemistry

Green-synthesized Plectranthus amboinicus silver nanoparticles with broad-spectrum biological activities Silver nanoparticles (AgNPs) were biosynthesized in an eco-friendly manner using the leaf extract of Plectranthus amboinicus as reducing and stabilizing agent. The characteristic pale yellow to brownish-purple color transition indicated nanoparticle formation, which was further confirmed by UV–Visible spectroscopy with an absorbance peak at 280 nm. SEM and TEM analysis revealed predominantly spherical AgNPs with sizes ranging 35 nm, while SAED (Selected Area Electron Diffraction) patterns confirmed their polycrystalline nature. XRD analysis exhibited sharp FCC (Face-Centred Cubic) Bragg reflections at 38.12°, 44.28°, 64.43°, and 77.38° and FTIR spectra suggested the involvement of phenolic and flavonoid hydroxyl groups in nanoparticle stabilization. The synthesized AgNPs demonstrated notable antibacterial activity against Staphylococcus aureus (18.6 mm), Staphylococcus epidermidis (20.3 mm), Streptococcus mutans (22.2 mm), Candida albicans (19.4 mm), and Aggregatibacter actinomycetemcomitans (17.1 mm) at 100 µg/mL, with a clear dose-dependent inhibition pattern. Antioxidant activity reached 89.1% at 100 µg/mL (compared with 93.2% for ascorbic acid), while anti-inflammatory inhibition was 93.87% (egg albumin assay) and 91.46% (BSA assay). The brine shrimp lethality assay showed low toxicity at 5–10 µg/mL and larvae mortality at high concentrations (40–80 µg/mL). This work demonstrates the novelty of AgNPs isolated from P. amboinicus in displaying wide- spectrum antimicrobial, antioxidant, and anti-inflammatory potential with low cytotoxicity. Follow-up studies should explore mechanistic pathways and in vivo models for demonstrating clinical relevance and therapeutic value. Streptococcus mutans ; Silver nanoparticle ; Staphylococcus epidermidis ; Antibacterial activity ; Antimicrobial ; Antioxidant ; Nanoparticle ; Ascorbic acid Nanoparticles: synthesis and applications ; Moringa oleifera research and applications ; Medicinal Plants and Neuroprotection
Authors: Nicolaj Kofod | Matthew E. Thornton | Abigail D. Richardson | Charles Smith | Patrick Parkinson | Stephen Faulkner | Sam Hay | Louise S. Natrajan
Source: ChemRxiv (preprint, 2025-09-16)
Field: Materials Science — Materials Chemistry

Yb2-Tb Upconversion in a Hetero-TrimetallicMolecular Lanthanide Complex Photon Upconversion in molecular hetero-metallic lanthanide systems is challenged by the lack of chemical diversity displayed by the lanthanide ions. Here, we report the multi-photon photophysical properties of a series of molecular hetero-trimetallic lanthanide complexes Yb2Ln (Ln = Eu3+, Gd3+, Tb3+) assembled from kinetically inert building blocks providing site-specific chemical control regarding introduction of doddering lanthanide ions. The hetero-trimetallic complex Yb2Tb shows efficient Yb2 → Tb photon upconversion via cooperative sensitisation in both D2O and H2O. By contrast, Yb2Eu does not show Yb2 → Eu upconversion, while Yb2Gd has been used as a spectroscopic blank. We find that the Yb2 → Tb energy transfer is independent of OH quenching from the solvent. Additionally, we report the intermetallic distances in the complex using density functional theory and molecular dynamics simulations. We find that the Yb2 → Tb cooperative sensitisation upconversion energy transfer remains effective despite relatively long intermetallic distances between donor pairs (13.5-25 Å) and between the Yb2 donor and the Tb acceptor (11.5-13.5 Å). Lanthanide ; Photon upconversion ; Intermetallic ; Quenching (fluorescence) ; Energy transfer ; Acceptor Luminescence Properties of Advanced Materials ; Lanthanide and Transition Metal Complexes ; Crystal Structures and Properties
Authors: A. Akiyama | Sakiat Hossain | Sourav Biswas | Takafumi Shiraogawa | Pei Zhao | Mana Nakamoto | Daiji Ogata | Tokuhisa Kawawaki | Yoshiki Niihori | Junpei Yuasa | Masahiro Ehara | Yuichi Negishi
Source: ChemRxiv (preprint, 2025-06-22)
Field: Materials Science — Materials Chemistry

Triggering Photoluminescence in High-Nuclear Silver Nanoclusters via Extra Silver Atom Incorporation Photoluminescence (PL) in silver (Ag) nanoclusters (NCs) is intrinsically linked to their structural architecture, yet their low quantum yield at room-temperature hinders practical applications. Although various strategies have been explored to enhance the PL efficiency of Ag NCs, their effectiveness in high-nuclear Ag NCs remains largely uncertain. Here, we demonstrate a 77-fold enhancement in room-temperature PL quantum yield by modulating both radiative and non-radiative decay pathways in high-nuclear Ag NCs. A comparative study of two anion-templated Ag NCs, differing by a single Ag atom in the outermost shell, reveals that this substitution lowers structural symmetry, thereby increasing the radiative decay rate. This structural modification is facilitated by the alterations in ligands and their coordination environment, which simultaneously suppress atomic fluctuations and reduce the non-radiative decay component. Furthermore, theoretical investigations corroborate these findings, indicating that the incorporation of an additional Ag atom modifies the electronic distribution, thereby influencing the PL characteristics and ultimately al-tering the emission mechanism. These insights provide a deeper understanding of the structure–property relation-ship in high-nuclear Ag NCs and offer a rational strategy for enhancing their luminescence efficiency for potential applications. Photoluminescence ; Nanoclusters ; Quantum yield ; Atom (system on chip) ; Materials science ; Luminescence ; Chemical physics ; Yield (engineering) ; Radiative transfer ; Nanotechnology ; Quantum dot ; Photochemistry ; Chemistry ; Optoelectronics ; Physics ; Fluorescence ; Optics Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Sasha Paquette | Matías Menossi | Ehsan Pesaranhajiabbas | Hamdy Khalil | Manjusri Misra | Amar K. Mohanty
Source: Polymer Composites (article, 2025-10-08)
Field: Materials Science — Biomaterials

Impact of Organic and Inorganic Fillers on the Performance of Ternary Biodegradable Poly(Butylene Succinate‐Co‐Butylene Adipate), Poly(Butylene Adipate‐Co‐Terephthalate), and Poly(3‐Hydroxybutyrate‐Co‐3‐Hydroxyvalerate) Blends ABSTRACT This study explores a ternary biodegradable blend of bio‐based poly(butylene succinate‐co‐adipate) (bio‐PBSA), poly(butylene adipate terephthalate) (PBAT), and poly(3‐hydroxybutyrate‐co‐3‐hydroxyvalerate) (PHBV). By blending with flexible bio‐PBSA and PBAT, the stiffness enhancement of PHBV makes this biodegradable polymer blend a promising candidate for packaging applications. The blends were processed by melt‐compounding via extrusion, followed by injection molding. The blend is enhanced with fillers including talc, kaolin clays, and soybean meal to evaluate and compare the effects of these fillers on the composite's performance. As an inorganic filler, kaolin outperformed talc and soybean meal, increasing Young's modulus by nearly 18%, impact strength by 20%, and elongation at break by approximately 21% compared with the ternary blend. Additionally, the addition of kaolin improved water vapor barrier properties by approximately 28%, primarily due to increased crystallinity. Rheological analysis also indicated a rise in complex viscosity, reflecting stronger adhesion between the matrix and talc compared to both organic and inorganic fillers. These findings highlight the potential of these composites to meet performance standards of traditional plastics, advancing the use of biodegradable materials in film packaging applications. Talc ; Ternary operation ; Rheology ; Extrusion ; Polymer ; Adipate ; Polymer blend biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Polymer crystallization and properties
Authors: Zizhao Ding | Chao Jiang | Zixiang Zhao | Yiting Zhu | Shenglong Huang | Yilun Cheng | Qiancheng Zhang | Mingwei Zhang | Dou Zhang
Source: Nano Research (article, 2025-12-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tailoring dielectric relaxation time in ultralight graphene aerogels for ultra-broadband microwave absorption and multifunctional applications Composite aerogels composed of reduced graphene oxide (RGO), single-walled carbon nanotubes (SWNTs), and polyimide (PI) with an oriented porous structure exhibit flexible, high-performance microwave absorption and a tunable porosity. The polarization relaxation time is varied by adjusting the heat treatment temperature to achieve ultra-broadband microwave absorption at lower thicknesses. SWNTs contribute to the control of aerogel morphology and significantly improve its mechanical toughness. The prepared aerogel has a bulk density of 9.13 mg/cm3 and excellent absorption properties with a minimum absorption peak of -64.5 dB and an effective absorption bandwidth(EAB) of 9.14 GHz. Through experimental comparison and time-domain finite integration calculation, the effect of oriented porous structure on the electromagnetic loss mechanism and performance was elucidated, which can be used for porous wave-absorbing materials. At the same time, the light and flexible PGS composite aerogel fabric is also remarkably flexible, and its excellent mechanical and thermal insulation properties are attributed to its unique orientated microchannel structure. This low-cost, simple and high-performance approach will greatly simplify the application of multifunctional microwave-absorbing materials in wearable and other extreme conditions, including high-temperature environments. Aerogel ; Graphene ; Microwave ; Carbon nanotube ; Dielectric ; Composite number ; Absorption (acoustics) ; Thermal insulation Electromagnetic wave absorption materials ; Metamaterials and Metasurfaces Applications ; Microwave-Assisted Synthesis and Applications
Authors: Haitao Ma
Source: Theoretical and Natural Science (article, 2025-01-10)
Field: Chemistry — Organic Chemistry

Retrosynthesis and Synthesis Proposal of Uvarialeptones Uvarialeptones A-C were isolated via phytochemical investigation into the Uvaria leptopoda. Uvarialeptones A &amp; C specifically demonstrate SNU-1 human gastric cancer cells cytotoxicity comparable to cisplatin. Other potential biological activities of Uvaria leptopoda derivatives remain to be further investigated. Given the recorded medicinal uses of the Uvaria genus, such investigation may prove to be fruitful. Viable synthesis schemes for these compounds are crucial for further investigations. The following paper uses retrosynthetic analysis of both uvarialeptone A and C to propose a synthesis scheme. The paper provides a purely theoretical synthesis pathway of both uvarialeptone A and C, along with explanations. The paper also includes information regarding the synthesis of a similar compound, uvarialeptone B. Information regarding the reactions necessary to produce enantiopure samples of uvarialeptones is also included. This work could act as a foundation for developing an experimentally viable synthetic scheme for both uvarialeptone A and C. Further corrections and improvements may be added to this work to maximise the efficiency of synthesis. Retrosynthetic analysis ; Enantiopure drug ; Scheme (mathematics) ; Phytochemical ; Cisplatin ; Computer science ; Chemistry ; Biology ; Stereochemistry ; Mathematics ; Organic chemistry ; Total synthesis ; Biochemistry ; Enantioselective synthesis Chemical synthesis and alkaloids ; Traditional and Medicinal Uses of Annonaceae ; Synthetic Organic Chemistry Methods
Authors: Anna Varini | Cyrille Masserey | Vanessa Conti | Zahra Saadat Somaehsofla | Ehsan Ansari | Igor Stolichnov | Adrian M. Ionescu
Source: ArXiv.org (preprint, 2025-04-14)
Field: Materials Science — Materials Chemistry

CMOS-compatible vanadium dioxide via Pulsed Laser and Atomic Layer deposition: towards ultra-thin film phase-change layers Vanadium dioxide, a well-known Mott insulator, is a highly studied electronic material with promising applications in information processing and storage. While fully crystalline layers exhibit exceptional properties, such as a sharp and abrupt conductivity change at the metal-insulator transition, fabricating poly-crystalline films on silicon substrates often involves trade-offs in transport characteristics and switching performance, especially for ultra-thin layers required in advanced gate applications. In this study, we explore the growth of vanadium dioxide films on standard wet-oxidized silicon wafers using two established deposition techniques with pulsed laser deposition and atomic layer deposition. Thin films, ranging in thickness from 200 to 10 nano meters, were systematically characterized through structural and electrical analyses to optimize key growth parameters. Temperature and pressure were identified as the primary factors affecting film quality, and the optimal growth conditions across the entire thickness range are discussed in detail. We demonstrate that both pulsed laser deposition and atomic layer deposition methods can successfully produce ultra-thin vanadium dioxide layers down to 8 nano meters with functional properties suitable for practical applications. This work underscores the potential of vanadium dioxide for fully industry compatible phase-change switching devices and provides valuable insights into optimizing growth processes for poly-crystalline films. Pulsed laser deposition ; Vanadium ; Wafer ; Atomic layer deposition ; Layer (electronics) ; Deposition (geology) ; Vanadium dioxide ; Thin film Phase-change materials and chalcogenides ; Transition Metal Oxide Nanomaterials ; Chalcogenide Semiconductor Thin Films
Authors: Teresa Santos | Patrícia Salvador Tessaro | Ana Luiza de Andrade Querino | Aníbal Lataliza Silva Neto | Igor Evangelista | Alessandra Mara de Sousa | Jerônimo Nunes Rugani | Willian X. C. Oliveira | Rubens Lima do Monte‐Neto | Heveline Silva
Source: Chemistry - An Asian Journal (article, 2025-02-17)
Field: Chemistry — Organic Chemistry

Exploring Mono and Bis‐gold(I)‐DTC Complexes Against Cancer and <i>Leishmania</i> Cancer is one of the main challenges of global public health and a leading cause of death, hindering the increase in life expectancy, and leishmaniasis occupies the second position in the number of deaths from parasitic diseases. Gold(I)-based drugs are being studied for chemotherapy and have shown promising results, leading to the search for analogs with more favorable effect profiles. This work presents the synthesis and characterization of five new gold(I) complexes, [Au<sup>I</sup>DTCPPh<sub>3</sub>] and [Au<sup>I</sup> <sub>2</sub>DTC(PPh<sub>3</sub>)<sub>2</sub>], using dithiocarbamate-derived ligands and triphenylphosphine, with potential biological activity. The antiproliferative activity was investigated in breast tumor cell lines (MDA-MB-231 and 4T1) and a non-tumor breast cell line (MCF-10a), showing that complexation with gold enhances cytotoxic activity. The antileishmanial activity was investigated against intracellular amastigotes of Leishmania (Viannia) braziliensis, L. (Leishmania) amazonensis, and L. (L.) infantum. All complexes demonstrated promising activity, especially the bis-gold(I) complexes, which showed higher activity in the studied cell lines and Leishmania parasites. The results show the importance of the gold atom in these compounds, supporting the development of gold-based compounds as prototypes for metallodrugs. Amastigote ; Dithiocarbamate ; Leishmania infantum ; Leishmania ; Chemistry ; Leishmaniasis ; Intracellular ; Cancer cell lines ; Cancer research ; Cancer ; Cancer cell ; Biology ; Biochemistry ; Medicine ; Immunology ; Internal medicine ; Visceral leishmaniasis ; Organic chemistry Organometallic Compounds Synthesis and Characterization ; Metal complexes synthesis and properties ; Ferrocene Chemistry and Applications