jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Luo Jiang-Shan | Jun‐Jian Shen | Xingwen Cheng | Yan Liu | Xiulian Yin | Tao Hu | Guangxin Fan | Jianming Zhang | Wei Zheng | Xueyuan Chen
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Boosting near-infrared-triggered photon upconversion in optical nanomaterials <i>via</i> lanthanide-doped nanoparticle sensitization A broad spectrum of optical nanomaterials, including organic molecules, quantum dots, and metallic nanoparticles, has attracted great attention in fields such as biological imaging, data storage, solid-state lasers and solar energy conversion owing to their nonlinear optical properties facilitated by the two-photon absorption process. However, their nonlinear optical properties, particularly photon upconversion triggered using near-infrared light, are constrained by a limited multiphoton absorption cross-section, requiring a costly pulsed laser with high-density excitation. Herein, we present a straightforward and versatile strategy to enhance upconversion luminescence in various optical nanomaterials <i>via</i> sensitization with lanthanide-doped nanoparticles. This approach not only broadens the near-infrared responsivity of these luminescent nanomaterials but also introduces novel emission profiles to lanthanide-doped nanoparticles, enabling multidimensional tunability in terms of wavelength, lifetime, and polarization under low-density excitation. Concentration-dependent photoluminescence spectra and decay curves reveal a radiative energy transfer upconversion mechanism. These findings provide a general strategy for controlling photon upconversion in a wide range of luminescent nanomaterials, paving the way for innovative and versatile applications in diverse fields. Photon upconversion ; Nanomaterials ; Lanthanide ; Boosting (machine learning) ; Doping ; Sensitization ; Materials science ; Nanoparticle ; Infrared ; Nanotechnology ; Photon ; Optoelectronics ; Chemistry ; Physics ; Optics ; Computer science ; Medicine ; Ion Luminescence Properties of Advanced Materials ; Nonlinear Optical Materials Studies ; Luminescence and Fluorescent Materials
Authors: Gloria Vigueras | Vicente Marchán | José Ruiz
Source: Chemical Communications (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Insights into type I photoreactivity of cyclometalated iridium( <scp>iii</scp> ) and ruthenium( <scp>ii</scp> ) photosensitizers Photodynamic therapy (PDT) is a light-activated treatment that relies on the generation of cytotoxic reactive oxygen species (ROS). While most clinically approved photosensitizers (PSs) operate through a type II mechanism-based on energy transfer to molecular oxygen-their efficacy is often compromised in hypoxic tumor microenvironments. In this context, type I PSs capable of initiating electron or hydrogen atom transfer reactions have gained increasing attention due to their reduced dependency on oxygen levels. In this Feature Article, we review recent advances in cyclometalated iridium- and ruthenium-based PSs exhibiting type I photoreactivity, highlighting representative examples from both our own work and the literature. Although rational design strategies are still emerging, selected examples demonstrate how subtle modifications in complex architecture, ligand environment, or metal center identity can influence the balance between type I and type II pathways. In particular, we outline conceptual design motifs-such as cyclometalation with thiophenyl-based ligands, conjugation with fluorophores such as coumarin or BODIPY, and multinuclear architectures-that have been explored to enhance electron-transfer reactivity under hypoxic conditions. Beyond photophysical considerations, we discuss common challenges in the experimental identification of type I mechanisms and emphasize the importance of biologically relevant models, such as 3D cell cultures, for evaluating PS performance. Ultimately, we offer a perspective on how molecular design can be tailored to meet the demands of next-generation PDT agents, aiming to improve therapeutic outcomes in low-oxygen tumor microenvironments, which are characteristic of highly aggressive and treatment-resistant tumors. Photodynamic therapy ; Rational design ; Ligand (biochemistry) ; Reactivity (psychology) ; Identification (biology) ; Reactive oxygen species Radical Photochemical Reactions
Authors: Eva Osuna | Pablo Ares | Julio Gómez‐Herrero | Gemma Llauradó‐Capdevila | David Rodríguez‐San‐Miguel | Salvador Pané | Josep Puigmartí‐Luis | Cristina Gómez‐Navarro
Source: Small (article, 2025-01-16)
Field: Chemistry — Inorganic Chemistry

Unveiling the Origin of the Scale‐Dependent Conductivity of Ni <sub>3</sub> (HITP) <sub>2</sub> Metal–Organic Framework Thin Films Conductive metal-organic frameworks (MOFs) are crystalline, intrinsically porous materials that combine remarkable electrical conductivity with exceptional structural and chemical versatility. This rare combination makes these materials highly suitable for a wide range of energy-related applications. However, the electrical conductivity in MOF-based devices is often limited by the presence of different types of structural disorder. Here, the electrical transport characteristics of high quality Ni<sub>3</sub>(HITP)<sub>2</sub> nanometer-thin films are reported. These findings reveal a tenfold difference in conductivity between the micro- and nano-scale, attributed to poor electrical connection among a limited number of crystalline grains. Average in-plane conductivity values at the micro- (σ<sub>IP,micro</sub> = 0.7 ± 0.3 S cm<sup>-1</sup>) and nano- (σ<sub>IP,nano</sub> = 6 ± 3 S cm<sup>-1</sup>) scales is determined, and the value of the inter-grain resistance, R<sub>inter-grain</sub> = 40 kΩ is found. Using a 2D resistor network model with a 40 kΩ base resistance and scattered higher resistances, surface potential maps of in-operando MOF-based electrical devices are successfully reproduced. Additionally, a structure-property relationship that links the density and spatial distribution of electrical failures in inter-grain connections to the observed micro-scale conductivity in MOF thin films is established. Conductivity ; Thin film ; Materials science ; Metal ; Scale (ratio) ; Metal-organic framework ; Nanotechnology ; Chemical engineering ; Metallurgy ; Physical chemistry ; Chemistry ; Physics ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Organic and Molecular Conductors Research ; Machine Learning in Materials Science
Authors: Rabindra Dharai | Yubaraj Chakraborty | Rabiranjan Murmu | Pragyan Senapati | Harekrushna Sutar | Debashis Roy
Source: Journal of Composites Science (article, 2025-07-07)
Field: Materials Science — Polymers and Plastics

Polymer–Filler Interactions in Graphite-Infused Polypropylene: Experimental Design, a Fundamental and Applied Study In this study, micrographite (μG)-reinforced polypropylene (PP) composites were fabricated using melt compounding, with μG contents varying from 3 to 15 wt%. The composites were evaluated for mechanical, electrical, and thermal performance, addressing a relatively underexplored area among carbon-based fillers. Tensile testing across elongation speeds (10–50 mm/min) showed up to ~30% strength improvement at 6 wt% μG due to good dispersion and stress transfer, while ≥9 wt% led to agglomeration, reduced ductility, and increased melt resistance. SEM fractography confirmed matrix–filler debonding and brittle behavior at higher loadings, with ductility improving at higher elongation rates. A sharp drop in resistivity near 6 wt% indicated the formation of a conductive network, and thermal conductivity improved by nearly 80%. Taguchi optimization identified 12 wt% μG and 50 mm/min as optimal for tensile strength, with filler content having a stronger influence than testing speed. The novelty of this work lies in its integrated structure–property investigation across a broad μG range, offering a scalable, multifunctional PP composite system suitable for semi-structural, conductive, and thermal management applications. Polypropylene ; Graphite ; Materials science ; Filler (materials) ; Polymer ; Composite material ; Polymer science Polymer crystallization and properties ; Polymer Nanocomposites and Properties ; Natural Fiber Reinforced Composites
Authors: Vít Kremláček | Erik Kertész | Milan Erben | Aleš Růžička | Roman Jambor | Zoltán Benkő | Libor Dostál
Source: Chemistry - A European Journal (article, 2025-02-21)
Field: Chemistry — Inorganic Chemistry

Oxidative Addition‐Reductive Elimination Supported by a Ligand‐Element Cooperation at the Arsinidene and Stibinidene Center The treatment of pnictinidenes [2-(RNHCH<sub>2</sub>)-6-(RN=CH)C<sub>6</sub>H<sub>3</sub>]E (1As/Sb) (where E=As or Sb) with benzoyl peroxide provided compounds [2-(DippNCH<sub>2</sub>)-6-(DippN=CH)C<sub>6</sub>H<sub>3</sub>]E(O<sub>2</sub>CPh) (2As/Sb) as a result of two step procedure, i. e. oxidation of the pnictogen centre followed by the elimination of benzoic acid. The reaction between 1As and diphenyl disulfide proceeded in the same vein yielding thiophenol and [2-(DippNCH<sub>2</sub>)-6-(DippN=CH)C<sub>6</sub>H<sub>3</sub>]As(SPh) (3As). Analogous reaction of 1Sb furnished a mixture of [2-(DippNHCH<sub>2</sub>)-6-(DippN=CH)C<sub>6</sub>H<sub>3</sub>]Sb(SPh)<sub>2</sub> (3'Sb), [2-(DippNCH<sub>2</sub>)-6-(DippN=CH)C<sub>6</sub>H<sub>3</sub>]Sb(SPh) (3Sb) and PhSH, while NMR studies proved the existence of a dynamic equilibrium between all three compounds in solution and removal of incipient PhSH was necessary for the isolation of 3Sb. Both 1As/Sb smoothly reacted with 2-nitrosotoluene leading to [2-(DippNCH<sub>2</sub>)-6-(DippN=CH)C<sub>6</sub>H<sub>3</sub>]E(O-NH-2-Me-Ph) 4As/Sb and with 4-phenyl-1,2,4-triazoline-3,5-dione giving [2-(DippNCH<sub>2</sub>)-6-(DippN=CH)C<sub>6</sub>H<sub>3</sub>]E[(N(CO)-NH(CO))N-Ph] 5As/Sb. All compounds were characterized by IR, Raman, NMR spectroscopy, and the molecular structures, except for 3As and 5Sb, were determined by single-crystal X-ray diffraction. Furthermore, we scrutinized the thermally induced reductive elimination of benzoic acid and thiophenol from 2-3As/Sb, respectively, and that of 4-phenylurazole from 5As. These eliminations involve C-H activation at the CH<sub>2</sub>N group, and the recovery of the pnictinidene center in [2,6-(RN=CH)<sub>2</sub>C<sub>6</sub>H<sub>3</sub>]E (6As/Sb). Using DFT calculations a plausible mechanism was suggested for all the investigated reactions, which are in good agreement with the experimental observations. Thiophenol ; Reductive elimination ; Chemistry ; Benzoic acid ; Pnictogen ; Medicinal chemistry ; Oxidative addition ; Ligand (biochemistry) ; Raman spectroscopy ; Carbene ; Stereochemistry ; Organic chemistry ; Catalysis Synthesis and characterization of novel inorganic/organometallic compounds ; Organometallic Compounds Synthesis and Characterization ; Ferrocene Chemistry and Applications
Authors: Jin‐Young Lee | Geunhyuk Jang | Young Hoon Joo | Joonho Choi | Dong-Woo Lee | Jae Won Yoo
Source: Journal of Microbiology and Biotechnology (article, 2025-02-10)
Field: Chemistry — Organic Chemistry

Design and Synthesis of Hydroxamate-Based Matrix Metalloproteinase-2 Inhibitors for Anti-Photoaging Matrix metalloproteinases-2 (MMP-2) is crucial for collagen degradation at the dermal-epidermal junction, contributing to skin aging and photoaging. This study presents a series of hydroxamate-based inhibitors selectively targeting MMP-2. Through structure-activity relationship analysis, we systematically modified the <i>N</i>-arylsulfonyl group and amino acid backbone to enhance MMP-2 selectivity. Compounds 1ad, 1af, and 4an showed strong MMP-2 inhibition, with 1ad demonstrating nanomolar-level selectivity. Zymogram assays revealed 30-60% MMP-2 activity reduction, while gene expression analysis confirmed post-transcriptional inhibition. These hydroxamate-based inhibitors are promising candidates for anti-photoaging applications, combining potent MMP-2 inhibition with simplified synthesis, supporting their potential for large-scale cosmetic formulations aimed at improving skin firmness and reducing wrinkles. Photoaging ; Matrix metalloproteinase ; Matrix metalloproteinase inhibitor ; Chemistry ; Biochemistry ; Metalloproteinase ; Combinatorial chemistry ; Stereochemistry ; Biology ; Genetics Photopolymerization techniques and applications
Authors: Alfredo Cruz‐Gregorio
Source: Discovery Medicine (review, 2025-01-01)
Field: Chemistry — Spectroscopy

Targeting Ferroptosis via Mitochondria Dynamics in Myocardial Ischemia/Reperfusion Injury Myocardial infarction remains a significant worldwide public health issue, primarily owing to its mortality and morbidity rates. This condition is due to myocardial ischemia, appearing once the heart's blood flow is obstructed or significantly reduced, causing the death of heart muscle cells. Reperfusion prevents further death of cardiomyocytes, restoring coronary flow. However, the initial lack of coronary blood flow and the subsequent restoration induce ischemia/reperfusion injury (IRI) due to abrupt metabolic and biochemical changes, such as calcium overload, activation of inflammatory cells, and oxidative stress (OS). OS is associated with damage to cellular biomolecules such as proteins, lipids, DNA, or carbohydrates and with organelles such as mitochondria, activating mitochondrial dynamics. These oxidative conditions may also trigger ferroptosis, cell death linked to cellular oxidation. While ferroptosis induction is desirable in certain diseases like cancer, it is not beneficial in situations such as myocardial IRI. Although considerable research has been conducted on ferroptosis in myocardial IRI, the potential impact of reducing ferroptosis via mitochondrial dynamics in IRI remains to be reviewed. Consequently, this review concentrates on mitochondrial dynamics during myocardial ferroptosis in IRI and explores the potential therapy to inhibit myocardial ferroptosis by targeting mitochondrial dynamics to mitigate IRI. Mitochondrion ; Myocardial ischemia ; Reperfusion injury ; Ischemia ; Cardiology ; Dynamics (music) ; Internal medicine ; Medicine ; Cell biology ; Chemistry ; Biology ; Physics Mass Spectrometry Techniques and Applications ; RNA modifications and cancer ; Trace Elements in Health
Authors: Rostislava Angelova | Georgi Stavrakov
Source: Organics (article, 2025-01-26)
Field: Chemistry — Organic Chemistry

Ferrocene Derivatives as Histone Deacetylase Inhibitors: Synthesis and Biological Evaluation Ferrocene is an organometallic compound that has attracted considerable scientific interest due to its unique properties, including low toxicity, excellent stability in aqueous and aerobic media, and high lipophilicity, which enhances membrane permeability. The ferrocene moiety has been effectively used as a bioisostere of phenyl rings and heteroaromatic groups in the structures of approved tyrosine kinase inhibitors and histone deacetylase inhibitors (HDACis). HDACis exert their cytotoxic effects by blocking cyclin/CDK complexes, causing cell cycle arrest, inducing apoptosis, inhibiting angiogenesis, and through non-histone-directed mechanisms. This mini-review summarizes the synthesis and biological evaluation of small libraries of compounds in which a ferrocenyl moiety is incorporated into the structure of suberoylanilide hydroxamic acid (SAHA) and a number of analogues. The influence of the organometallic function on the antiproliferative effect is investigated. Both docking analysis and in vitro studies confirm that the ferrocenyl-modified HDACis exhibit potent cytotoxicity and strong inhibitory activity against the various enzyme isoforms. Histone deacetylase ; Ferrocene ; Chemistry ; Histone deacetylase inhibitor ; Histone deacetylase 2 ; Pharmacology ; Histone ; Combinatorial chemistry ; Biochemistry ; Biology ; DNA Ferrocene Chemistry and Applications ; Peptidase Inhibition and Analysis ; Chemical Synthesis and Analysis
Authors: Kostiantyn Tieriekhov | Maria Maniadi | Olivier Ségut | Sylvie Dabos‐Seignon | Arnaud Brosseau | Valérie Dupray | Nicolas Mercier | Alexandre Abhervé
Source: Advanced Optical Materials (article, 2025-04-18)
Field: Chemistry — Organic Chemistry

Controlling the Orientation of Polar Axis in Chiral Metal‐Halides to Reveal Their Intrinsic Circularly Polarized Luminescence Abstract Finely modulating the structure of the organic cation in metal‐halide semiconductors is a powerful strategy to influence the symmetry and polarity of the hybrid compound as well as its optoelectronic properties. In this study, chiral organic S/R ‐hydroxybutylammonium ( S/R ‐HBA) cations are used to prepare a series of 1D metal‐halide networks. The resulting chiral and polar ( S/R ‐HBA) 2 Pb 3 X 8 (X = Br or I) compounds show both second harmonic generation (SHG), circular dichroism (CD), and circularly polarized luminescence (CPL). Contrary to the 1D networks previously prepared from S/R ‐2‐hydroxypropyl‐1‐ammonium ( S/R ‐HP1A) cations, the new compounds show no alteration of their CD signal upon sample flipping, highlighting the suitable orientation of the unique polar axis in both bulk crystal and thin film states. Since no macroscopic effect can interfere with the true chiroptical response when the optical axis of the compound is normal to the incident light beam, ( S/R ‐HBA) 2 Pb 3 Br 8 presents a true CPL without sign modulation after flipping or rotating the sample, despite the inherent optical anisotropy in this family of crystalline materials. Materials science ; Luminescence ; Polar ; Halide ; Orientation (vector space) ; Circular polarization ; Metal ; Chirality (physics) ; Optoelectronics ; Optics ; Condensed matter physics ; Physics ; Inorganic chemistry ; Geometry ; Quantum mechanics ; Chiral symmetry Synthesis and Properties of Aromatic Compounds ; Solid-state spectroscopy and crystallography ; Perovskite Materials and Applications
Authors: Fei Gou | Xinlei Huangfu | Qiuting Wang | Zihong Yang | Xiyu Yuan | Wenju Chang | Jie Shen | Wen‐Xiong Zhang | Huaqiang Zeng
Source: Angewandte Chemie International Edition (article, 2025-07-08)
Field: Chemistry — Spectroscopy

Dual‐Function Tetrabenzylphosphonium Groups as Mitochondria‐Targeting Artificial Anion Channels Artificial ion channels with specific organelle-targeting capabilities have been scarcely investigated. Here, we report the first-in-class mitochondria-targeting anion channels derived from a structurally simple tetrabenzylphosphonium framework, in stark contrast to its phenyl-based counterpart, which lacks anion transport activity. Structural and computational analyses underscore the critical role of the methylene (CH<sub>2</sub>) linkers in the benzyl groups. These CH<sub>2</sub> units reduce positive charge delocalization to enhance σ-hole-anion interactions, while also enabling H-atoms from both the CH<sub>2</sub> linkers and aromatic rings to cooperatively form multiple C─H⋯anion H─bonds. In further conjunction with the rigid benzene rings, they help create sufficient spatial voids to accommodate anion translocation, collectively facilitating and energizing the anion transport process. Among the series studied, those bearing methyl and tert-butyl substituents exhibit the highest transport activity via a channel mechanism, with a conductance value as high as 26.5 ± 0.8 pS. Furthermore, leveraging the cationic nature of the quaternary phosphonium center, this family of anion channels readily achieves targeted mitochondrial localization, demonstrating potent anticancer activity, with IC<sub>50</sub> values ranging from 1.42 to 3.04 µM across three cancer cell lines. Ion ; Chemistry ; Phosphonium ; Delocalized electron ; Conductance ; Combinatorial chemistry ; Methylene ; Cationic polymerization ; Stereochemistry ; Biophysics ; Crystallography ; Medicinal chemistry ; Polymer chemistry ; Biology Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes ; Boron Compounds in Chemistry
Authors: Cuinan Jiang | Zhaoyu Chen | Ruihao Yang | Ziga Luogu | Qian Ren | Hao Hu | Kaixin Wang | Senlin Li | Changlin Deng | Meng Li | Lu Zheng
Source: Advanced Healthcare Materials (article, 2025-05-24)
Field: Materials Science — Materials Chemistry

Carbon‐Based Flexible Electrode for Efficient Electrochemical Generation of Reactive Chlorine Species in Tumor Therapy Reactive chlorine species (RCS) are alternatives to reactive oxygen species (ROS) in tumor therapeutics. Unlike ROS, whose generation is limited by hypoxic conditions or insufficient H<sub>2</sub>O<sub>2</sub> levels in the tumor, RCS can be generated through the electrochemical oxidation of abundant Cl<sup>-</sup> present in body fluids. However, traditional electrochemical therapy modalities have shown suboptimal outcomes. Herein, a flexible anodic electrode is fabricated by growing a carbon nanowire network (C-NWN) onto carbon cloth (CC). Attributing to its excellent hydrophilicity, high specific surface area, and electrochemical surface area, CC@C-NWN demonstrates a superior capability for RCS generation. Additionally, the carbon vacancies in CC@C-NWN not only enhance Cl<sup>-</sup> adsorption but also reduce the reaction free energy of the chlorine evolution reaction (CER) more significantly compared to that of the oxygen evolution reaction, thereby promoting the CER process. RCS generated from the CC@C-NWN electrochemical system induces severe oxidative stress, disrupting the redox homeostasis in tumor cells and promoting the synergistic anti-tumor effect of apoptosis and ferroptosis. The pliability of CC@C-NWN enables it to conform closely to the tumor, and it has demonstrated remarkable tumor-suppressive efficacy under low-voltage (3 V) condition in in vivo experiments. Therefore, the work holds significant promise for the development of novel tumor treatment strategies. Reactive oxygen species ; Electrochemistry ; Materials science ; Oxidative stress ; Redox ; Adsorption ; In vivo ; Carbon fibers ; Anode ; Electrode ; Chlorine ; Oxygen ; Nanotechnology ; Biophysics ; Chemical engineering ; Chemistry ; Biochemistry ; Biology ; Organic chemistry ; Metallurgy ; Composite material Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Carbon and Quantum Dots Applications