jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dimitris-Foivos Thanos | Pavlos Pantelis | Giorgos Theocharous | Sylvia Vagena | Cleo Kyriakopoulou | Giannis Pantelidis | Mary Markatou | Myrto Pliakostamou | N. Papanikolaou | Ekaterina-Michaela Tomou | Μaria-Anna Gatou | Evangelia A. Pavlatou | Natassa Pippa | Vassilis G. Gorgoulis | Nefeli Lаgopati
Source: Molecules (article, 2026-01-26)
Field: Materials Science — Materials Chemistry

Interpreting the Theranostic Applications of Alumina and Silica Substrates in Cancer In recent years, remarkable progress in nanomedicine has been achieved, leading to the development of several nanocarriers which aim to enhance the therapeutic efficacy in cancer treatment. Owing to their high versatility and highly tunable physicochemical properties, alumina (Al<sub>2</sub>O<sub>3</sub>) and silica (SiO<sub>2</sub>) substrates represent promising and innovative nanoplatforms that are widely used in biomedical applications, such as drug-delivery, diagnosis, and biosensing in cancer. In particular, such platforms possess multiple advantageous properties, including mechanical stability, high loading capacity, tunable porosity, excellent biocompatibility, and in vitro and in vivo low toxicity. In this review article, we discuss their emerging role as biosensing platforms and drug delivery systems in oncology. As such, we describe how these substrates enable the incorporation of antibodies against various cancer biomarkers [e.g., cancer antigen 15-3 (CA15-3), serum amyloid A1 (SAA1), epithelial cell adhesion molecule (EpCAM), or human epidermal growth factor receptor 2 (HER2)] for the detection of multiple malignancies. Furthermore, we highlight the development of highly promising alumina- and silica-based platforms for drug delivery (e.g., chemotherapeutics, photosensitizers, or gene delivery agents) in cancer. Ultimately, by providing a comprehensive overview alongside a critical analysis, we demonstrate that such nanostructures represent promising platforms for potential clinical translation in cancer medicine, helping to mitigate the limitations of conventional cancer therapies. Nanocarriers ; Drug delivery ; Nanomedicine ; Cancer ; Cancer cell ; Biosensor ; Cancer therapy ; Epidermal growth factor receptor Anodic Oxide Films and Nanostructures ; Nanoplatforms for cancer theranostics ; Nanoparticle-Based Drug Delivery
Authors: Rakibul Karim Akanda | Michael P. Richard
Source: ArXiv.org (article, 2026-01-07)
Field: Materials Science — Materials Chemistry

A Comprehensive Computational Framework for Materials Design, Ab Initio Modeling, and Molecular Docking To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows systematic investigation of structural stability, binding affinity, and electronic properties across biological and materials science domains by utilizing complementary tools like Avogadro for molecular construction and visualization, AutoDock for docking and interaction analysis, and ORCA for high-level electronic structure computations. Uncertainty, configurational sampling, and optimization in high-dimensional chemical spaces are addressed by combining Monte Carlo-based and annealing-inspired techniques. The work shows how materials science ideas such as polymer design, thin films, crystalline lattices, and bioelectronic systems can be applied to drug development. On-device, open-source computational methods are viable, scalable, and economical, as demonstrated by comparative platform analysis. All things considered, the findings highlight the need of an integrated, repeatable computational pipeline for speeding up de novo molecule assembly and materials architecture while lowering experimental risk and expense. Workflow ; Ab initio ; Pipeline (software) ; Docking (animal) ; Ab initio quantum chemistry methods ; Electronic structure ; Fragment molecular orbital ; Molecular dynamics Machine Learning in Materials Science ; Advanced Physical and Chemical Molecular Interactions ; Synthesis and Properties of Aromatic Compounds
Authors: Dheya A. Hameed | Fathi M. Al-Azab | Yasmin M.S. Jamil | Nedhal A.A. Al-Selwi | Gamil M.S. Qasem
Source: مجلة جامعة صنعاء للعلوم التطبيقية والتكنولوجيا (article, 2026-03-28)
Field: Chemistry — Organic Chemistry

Synthesis, Spectroscopic Characterization, and Antibacterial Evaluation of Novel Organophosphorus Schiff Base Derivatives Derived from Chlorodiphenylphosphine In this study, three novel organophosphorus Schiff base derivatives (OPC1–OPC3) were successfully synthesized by condensing chlorodiphenylphosphine with different Schiff bases derived from various aldehydes and hydrazine derivatives. The structural elucidation of the synthesized compounds was achieved using comprehensive spectroscopic analyses, including FTIR, UV-Vis, and both 1H and 13C NMR spectroscopy. Elemental analysis and physical property measurements further confirmed the proposed molecular structures. Spectroscopic data revealed characteristic azomethine (C=N), phosphorus–carbon (P–C), and phosphorus oxygen (P–O–C) stretching bands, confirming the successful formation of the organophosphorus Schiff base framework. The synthesized compounds were tested for antibacterial activity against Escherichia coli, Pseudomonas aeruginosa, and Staphylococcus aureus using the agar well diffusion method. The results demonstrated that all compounds exhibited moderate to significant antibacterial activity, with OPC2 and OPC3 showing notable inhibition zones compared to OPC1. These findings suggest that the incorporation of organophosphorus moieties into Schiff base ligands enhances their biological potency and provides a promising route for developing new bioactive organophosphorus materials. Schiff base ; Antibacterial activity ; Hydrazine (antidepressant) ; Carbon-13 NMR ; Escherichia coli ; Agar diffusion test ; Proton NMR Organophosphorus compounds synthesis ; Phosphorus compounds and reactions ; Metal complexes synthesis and properties
Authors: Shusuke Hattori | Marco Galzignato | Kevin Lam
Source: ACS electrochemistry. (article, 2026-03-13)
Field: Chemistry — Organic Chemistry

eCyanation: A Dual Strategy for Electrochemical Cyanation of Amines Using Potassium Thiocyanate Electrophilic cyanation has long relied on highly toxic cyanogen halides, which limits practical use. Here we present eCyanation, an electrochemical approach that uses inexpensive, bench-stable potassium thiocyanate as the cyanide source. Under mild anodic conditions, electrophilic cyanating species are generated from thiocyanate, enabling N- and S-cyanation without handling cyanide salts or isolating cyanogen halides. For oxidation-sensitive substrates, we also provide a complementary two-step variant: bromine-mediated activation of thiocyanate generates a reactive cyanating solution, which is then combined with the nucleophile after electrolysis. Together, these two operational modes offer a practical entry point to electrophilic cyanation chemistry from thiocyanate. Cyanation ; Electrophile ; Potassium thiocyanate ; Cyanide ; Thiocyanate ; Electrochemistry ; Nucleophile Radical Photochemical Reactions ; Sulfur-Based Synthesis Techniques ; Catalytic C–H Functionalization Methods
Authors: Yongchao Zhang | Zhi Qiao | Zimai Liu | Qi Yin | X. Li | Zhong Li | Wen Fu | Xusheng Shao
Source: Photochemistry and Photobiology (article, 2026-01-14)
Field: Materials Science — Materials Chemistry

Engineering a photoswitchable acaricidal agent by the integration of an azobenzene moiety with a bifenazate structure Photopharmacology achieves precise photo controlled regulation of drug activity by utilizing the properties of photochromic ligands. In this study, a series of novel azobenzene-based photochromic ligands (ABB1-5) were designed and synthesized, and their biological activities were confirmed to be precisely regulated by light irradiation. Bioassays against larvae of Culex pipiens pallens showed that the activity of ABB1 was significantly enhanced after light exposure, with the median lethal concentration (LC<sub>50</sub>) decreasing from 27.20 μg/mL before irradiation to 16.99 μg/mL after, a reduction of 10.21 μg/mL, yielding a difference coefficient of 1.60. Similarly, experiments on Tetranychus cinnabarinus demonstrated a remarkable decrease in acaricidal activity for ABB4 after irradiation, as evidenced by an increase in LC<sub>50</sub> from 7.01 to 18.40 μg/mL, an increase of 11.39 μg/mL, with a difference coefficient of 2.62. Notably, the light-induced differences in activity exhibited by the ABBs series against both C. pipiens pallens larvae and T. cinnabarinus not only validate the potential of photochromic ligands in the precise optical control of drug efficacy but also offer a novel strategy for delaying the development of resistance to acaricides in phytophagous mites. Photochromism ; Moiety ; Azobenzene ; Bioassay ; Acaricide ; Tetranychus urticae ; Irradiation ; Structure–activity relationship Photochromic and Fluorescence Chemistry ; Light effects on plants ; Synthesis of Organic Compounds
Authors: Shi Li | Yong Qi | Wenbin Niu | Suli Wu | Bingtao Tang | Wei Ma | Shufen Zhang
Source: Smart Molecules (article, 2026-01-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Trans‐reflective color filters with brilliant colors by integrating organic dyes with photonic crystals Abstract Color filters are essential components for optical modulation. However, conventional filters are restricted to operating exclusively in either reflective or transmissive mode. Furthermore, they suffer from limited UV and thermal stability, low color purity, and exhibit identical coloration on both surfaces. Herein, we propose a novel design strategy for trans‐reflective color filters by integrating the absorptive properties of dye‐doped polysulfone (PSU) with the diffractive capabilities of photonic crystals. This composite filter achieved broad‐spectrum transmission with deep color outputs—yellow (0.410, 0.510), magenta (0.446, 0.231), and cyan (0.201, 0.425)—closely aligned with standard color space coordinates. By tuning the refractive index of CeO 2 @SiO 2 nanoparticles to match dye‐based PSU matrix, the transmittance of filters exceeded 70%. Moreover, dye‐mediated absorption reduces the scattering light, thereby enhancing reflection color purity (full width at half maxima (FWHM) = 25 nm) and producing vibrant blue, green, and red hues. The incorporation of UV‐absorbing CeO 2 @SiO 2 nanoparticles effectively mitigated dye photodegradation, yielding exceptional UV stability (Δ T &lt; 2% under prolonged UV exposure). The filters also exhibited outstanding thermal stability (Δ T &lt; 1% after 30 min heat treatment at 230°C). This work establishes a robust materials design framework for multifunctional optical filters, advancing the development of high‐fidelity dual‐mode color systems for next‐generation display technologies. Magenta ; Cyan ; Color gel ; Color filter array ; Gamut ; Transmittance ; Optical filter ; Structural coloration ; Absorption (acoustics) Metamaterials and Metasurfaces Applications ; Photonic Crystals and Applications ; Optical Coatings and Gratings
Authors: Jayshree Solanke | Savita Gat | Rambabu Dandela | V. Dhayalan
Source: Israel Journal of Chemistry (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Recent Discovery on Metal‐Free Construction of S‐Aryl Phosphorothioate Diesters Recent innovations in metal‐free phosphorothioate synthesis have underscored increased utility as a sustainable alternative to metal‐catalyzed procedures. Green approaches, such as metal‐free coupling reactions and oxidations, radical‐induced methods, electrochemical processes, and multicomponent reactions, were reported from 2020 to 2025 for the successful development of S‐aryl phosphorothioates and S‐heterocyclic phosphorothioates. These methods involve high atom economy, broad functional group tolerance, and mechanistic studies, positioning metal‐free phosphorothiolation as an emergent tool of power and sustainability in modern organic synthesis under a green system. Atom economy ; Green chemistry ; Organic synthesis ; Functional group ; Electrochemistry ; Coupling (piping) Sulfur-Based Synthesis Techniques ; Organophosphorus compounds synthesis ; Catalytic Cross-Coupling Reactions
Authors: Xiange Wang | Feng Xiao | Yiming Du | Kai Jiao | Keke Chen | Wei Tang | Yuxuan Wang | Xiang Shen | Shixun Dai | MaoZhi LI | Xunsi Wang | Shengchuang Bai | Rongping Wang | Ganapathy Senthil Murugan | Barry Luther-Davies
Source: Light Science & Applications (article, 2026-03-02)
Field: Materials Science — Materials Chemistry

Breaking the mid-infrared interconnection barrier: a robust bonding for high-power optics based on liquid-like chalcogenide glass Achieving low-loss optical interfaces between high-refractive-index (n > 2) components is critical for mid-infrared photonic systems, yet hindered by the trade-off between refractive index matching, IR transparency and thermal stability. Here, we introduce a groundbreaking solution-bonding the optical lenses and fibers with a liquid-like chalcogenide glass, which possesses an ultra-low glass transition temperature below room temperature, high refractive index and exceptional mid-infrared transparency. The basic performances of the liquid glass are characterized and proved by detailed viscosity distribution, mechanical shear and bonding tensile strength measurements. Most of all, the optical transmission and laser delivery of these bonded chalcogenide glass fiber devices demonstrate a significant improvement, with transmission efficiency increasing from 36% to 91%, and laser power delivery from several hundred mW rising to 14.5 W at a wavelength near 4 µm. Additionally, the system demonstrates long-term stability, maintaining performance over at least 3 months and more than 206 heating-cooling cycles when utilizing this liquid-like glass adhesive. This research not only addresses the challenge of bonding mid-infrared optical components but also holds immense promise for advancing integrated mid-infrared optics applications, including spectroscopy, sensing, and imaging. Chalcogenide ; Chalcogenide glass ; Refractive index ; Laser ; Photonics ; Optical fiber ; Interconnection ; Optical power ; High-refractive-index polymer ; Glass transition Phase-change materials and chalcogenides ; Photonic Crystal and Fiber Optics ; Glass properties and applications
Authors: Elias C. J. Gießelmann | Rainer Pöttgen | Oliver Janka
Source: Zeitschrift für Kristallographie - Crystalline Materials (article, 2026-03-19)
Field: Chemistry — Inorganic Chemistry

Crystal chemical aspects of solid solutions – natural resources, applications and basic research Abstract Solid solutions are an omnipresent class of materials in all kinds of solids, being of ionic, covalent or metallic nature. The present overview emphasizes selected solid solutions, covering these three bonding situations. The focus lies on mineral solid solutions that are important resources for functional materials, on the application of synthetic solid solutions on a large industrial scale (e.g., steel, brass, bronzes, glasses, color pigments), materials with special properties as well as selected examples from basic research where solid solutions play an important role for modifying materials properties. Basic research ; Solid solution ; Focus (optics) ; Natural (archaeology) ; Research development ; Scale (ratio) ; Covalent bond Pigment Synthesis and Properties ; Mineralogy and Gemology Studies ; Crystal Structures and Properties
Authors: Farid Hajareh Haghighi | Roya Binaymotlagh | Paula Stefana Pintilei | Laura Chronopoulou | Cleofe Palocci
Source: Pharmaceutics (article, 2026-01-08)
Field: Materials Science — Biomaterials

From Waste to Treasure: Therapeutic Horizons of Polyhydroxyalkanoates in Modern Medicine Polyhydroxyalkanoates (PHAs), a family of biodegradable polyesters produced through microbial fermentation of carbon-rich residues, are emerging as attractive alternatives to petroleum-based plastics. Their appeal lies in their exceptional biocompatibility, inherent biodegradability, and tunable physicochemical properties across diverse applications. These materials are environmentally friendly not just at the end of their life, but throughout their entire production-use-disposal cycle. This mini-review presents an update on the expanding biomedical relevance of PHAs, with emphasis on their utility in tissue engineering and drug delivery platforms. In addition, current clinical evaluations and regulatory frameworks are briefly discussed, underscoring the translational potential of PHAs in meeting unmet medical needs. As the healthcare sector advances toward environmentally responsible and patient-focused innovations, PHAs exemplify the convergence of waste valorization and biomedical progress, transforming discarded resources into functional materials for repair, regeneration, and healing. Polyhydroxyalkanoates ; Environmentally friendly ; Modern medicine ; Drug delivery ; New horizons biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Electrospun Nanofibers in Biomedical Applications
Authors: Chenxin Xu | Zhi-Qiang Wang | Tian Qin | Ze-Kai Yu | Dongrun Xu | Weiye Qu | Yiwei He | Yaxin Chen | Zhen Ma | Xi Liu | Xue-Qing Gong | Xingfu Tang
Source: Nature Communications (article, 2026-03-24)
Field: Materials Science — Materials Chemistry

A single-atom potential confinement strategy for stabilizing rhodium nanocatalysts in methane oxidation Operating nanometal catalysts under harsh reaction conditions often leads to their disintegration into less active single atoms or clusters, which is considered as a primary cause of catalyst deactivation and loss of active components. In the current work, our theoretical calculations on CeO₂-supported Rh catalysts first reveal that pre-filling surface vacancies with suitable single metal atoms renders the subsequent anchoring of Rh atoms on supports energetically unfavorable. Guided by this insight, we propose a simple strategy that pre-anchored guest atoms to generate a high-potential confinement field, which thermodynamically suppresses the release of atoms from nanoparticles and their subsequent deposition onto the support, thereby stabilizing Rh nanocatalysts across a wide temperature range during methane oxidation while maintaining high activity. Catalytic tests of simulated engine methane emissions, coupled with environmental scanning transmission electron microscopy characterizations, reveal that both supported Rh nanoparticles with and without pre-anchored single atoms demonstrate initial methane oxidation activity at temperatures below 200 °C, while only single-atom-confined nanoparticles retain structural integrity and full activity after 800 °C aging, whereas unprotected ones degrade into single atoms and lose low-temperature reactivity, thereby confirming the effectiveness of our confinement strategy. Further theoretical calculations unveil that the low-temperature activity is driven by Rh nanoparticles with pronounced electron delocalization, rather than Rh single-atom interacting with the CeO₂ support. This work offers a new design strategy based on a novel energy confinement effect for dynamically stabilizing supported metal nanoparticle catalysts even under severe conditions while maintaining exceptional catalytic activity, opening up new avenues for catalyst design through alternative approaches beyond conventional metal-support interactions to regulate and enhance nanoparticle behavior and reactivity. Nanomaterial-based catalyst ; Catalysis ; Rhodium ; Nanoparticle ; Methane ; Noble metal ; Anaerobic oxidation of methane ; Particle (ecology) Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Electrocatalysts for Energy Conversion
Authors: Tsukasa Irie | Riki Nakatani | S. Sreelakshmi | Kohki Sasaki | Mika Nozaki | Ayumu Kondo | Tokuhisa Kawawaki | Saikat Das | Yuichi Negishi
Source: Nanoscale (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Reticular assembly of 1D and 2D Cu <sub>10</sub> cluster-assembled materials as a recyclable luminescent probe for highly sensitive creatinine detection Atomically precise metal cluster-assembled materials provide a powerful platform for engineering modular photophysical responses through well-defined cluster-linker interfaces. Here we report two copper cluster-assembled materials (CCAMs), Cu10-bddi and Cu10-dptp, obtained through the reticular integration of a decanuclear copper cluster with either a linear diisonicotinate linker (bddi) or a π-extended thiophene-dipyridyl linker (dptp). Single-crystal X-ray diffraction reveals distinct coordination chemistries: Cu10-bddi features a Cu(I)-rich cluster bridged by thiolate and carboxylate donors to generate 1D chains, whereas Cu10-dptp incorporates N-donor linkers to stabilize a Cu(I)-rich cluster environment assembled into fully extended 2D sheets. X-ray photoelectron spectroscopy corroborates these oxidation-state assignments and highlights the differing electronic structures of the two frameworks. Both CCAMs exhibit permanent microporosity arising from periodic cluster packing, enabling efficient molecular access to the luminescent cluster nodes. Optical studies disclose linker-to-cluster-coupled absorption features and distinct emission signatures in water. These properties render the materials effective luminescent probes for creatinine, an essential biomarker for kidney function. Cu10-bddi undergoes strong fluorescence quenching upon creatinine binding, attributable to efficient photoinduced electron or energy transfer within its confined 1D channels. Conversely, Cu10-dptp displays emission enhancement, consistent with rigidity-induced suppression of nonradiative decay within its 2D π-extended environment. Both sensing processes follow Stern-Volmer behavior and afford low detection limits. Importantly, each CCAM demonstrates excellent recyclability over fifteen sensing cycles, with FT-IR confirming structural integrity. This work shows that reticular Cu<sub>10</sub> cluster assembly enables robust, reusable luminescent sensors and underscores how oxidation state, dimensionality, and pore architecture govern aqueous analyte recognition. Luminescence ; Copper ; Reticular connective tissue ; Modular design ; Metal Nanocluster Synthesis and Applications ; Magnetism in coordination complexes ; Molecular Sensors and Ion Detection
Authors: Tomislav Stolar | Dilara Bayram | Anastasia May | Remie Matthieu Sundermann | Carsten Prinz | Klas Meyer | Anett Myxa | Jana Falkenhagen | Franziska Emmerling
Source: RSC Mechanochemistry (article, 2026-01-01)
Field: Materials Science — Polymers and Plastics

Selective mechanochemical conversion of post-consumer polyethylene terephthalate waste into hcp and fcu UiO-66 metal–organic frameworks Mechanochemistry enables selective access to fcu and hcp UiO-66 phases starting from PET bottles and coloured textile waste. Polyethylene terephthalate ; Polyethylene ; Mechanochemistry ; Polypropylene ; Polyester Polymer crystallization and properties ; Microplastics and Plastic Pollution ; Polymer Science and PVC