jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Nunzio Matera | Alessio Bussolari | Michele Mancinelli | Roberta Coccia | Nicolò Santarelli | Andrea Pellegrini | Andrea Mazzanti
Source: Angewandte Chemie (article, 2025-12-12)
Field: Chemistry — Organic Chemistry

Aminoboranes as Rationally Tuned Organic Photosensitizers for Energy Transfer Catalysis Abstract We report a new class of rationally designed organic photosensitizers based on boron–nitrogen‐substituted scaffolds, capable of mediating challenging triplet energy transfer (EnT) reactions under visible‐light irradiation. Guided by DFT and TD‐DFT calculations, we modulated the twisted intramolecular charge transfer (TICT) character of the excited state through strategic substitution on the carbazole–borane framework, allowing fine‐tuning of both absorption and triplet energy levels ( E T = 63–70 kcal mol −1 ). The most effective catalyst outperformed traditional Ir‐ and xanthone‐based sensitizers across benchmark EnT reactions, including E/Z isomerizations, [2 + 2] photocycloadditions, and [1,3]‐sigmatropic rearrangement. This B–N system enables the sensitization of coumarin‐related substrates with E T ≥ 65 kcal mol −1 , which was previously inaccessible to fully organic EnT photocatalysts. These results establish a new design principle for modular, high‐energy triplet sensitizers based on organic aminoborane scaffolds. Intramolecular force ; Catalysis ; Excited state ; Energy transfer ; Absorption (acoustics) ; Triplet state ; Photosensitizer Organoboron and organosilicon chemistry ; Radical Photochemical Reactions ; Advanced Photocatalysis Techniques
Authors: Mohd Alam | Awadesh Prasad
Source: SAP Multidisciplinary Open (article, 2025-03-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Perovskite Reimagined: A Comprehensive Exploration of Its Influence on Ceramic Science and Technology Introduction; The perovskite structure, characterized by the general formula ABX₃, has been a cornerstone in ceramic science and technology due to its remarkable versatility and adaptability. From the earliest insights of Goldschmidt linking material structure to composition, the perovskite structure emerges as a quintessential demonstration of this principle.Objective; Known for its remarkable adaptability, the perovskite framework can accommodate a vast array of compositional variations, enabling the creation of materials with diverse properties such as dielectric, conductive, and superconductive behaviors. Among these, barium titanate (BaTiO₃) stands out as a prime example of a perovskite that can be fine-tuned to achieve enhanced dielectric characteristics, leading to widespread industrial usage. The capacity of perovskites to endure extreme environmental conditions, including the immense pressures found in Earth’s interior, underscores their relevance not only in technology but also in geological research. Method; Recent explorations into piezoelectric and ferroelectric applications highlight the cutting-edge potential of these materials for future innovations. By adjusting perovskite compositions, researchers can systematically optimize functionalities across multiple sectors, ranging from consumer electronics to advanced scientific instrumentation. Result; This paper aims to offer a thorough review of perovskite materials, emphasizing the interplay between their structural versatility and practical utility. Conclusion; Through an examination of novel findings, the authors shed light on the continuing evolution of perovskite research, illuminating both the foundational science and the growing array of real-world applications and future directions. Ceramic ; Perovskite (structure) ; Engineering physics ; Materials science ; Engineering ; Chemical engineering ; Metallurgy Multiferroics and related materials ; Perovskite Materials and Applications ; Magnetic and transport properties of perovskites and related materials
Authors: R. A. Kushnazarova | A. B. Mirgorodskaya | Anna P. Lyubina | Alexandra D. Voloshina | L. Ya. Zakharova
Source: Russian Journal of General Chemistry (article, 2025-10-01)
Field: Chemistry — Organic Chemistry

Supramolecular Systems Based on Dicationic Gemini Surfactants: Aggregation Behavior and Prospects for Developing Multifunctional Nanocarriers for Antidiabetic Drug Delivery The aggregation behavior, solubilization capacity, and antimicrobial activity of ethylammonium gemini surfactants with varying spacer lengths, C12CsC12(Et) (s = 4, 6, 8), and their piperidinium analogue C12C4C12(Pip), were investigated systematically. The critical micelle concentrations (CMC), counterion binding degrees, adsorption and thermodynamic parameters, aggregation numbers, and hydrodynamic diameters of the micelles were determined using tensiometry, conductometry, spectrophotometry, and dynamic light scattering. The results showed that increasing the spacer length had only a minor effect on the CMC values but significantly enhanced the micellar solubilization of the hydrophobic compounds, including the dye Orange OT and the hypoglycemic drug glipizide. The lead compound, C12C8C12(Et), at a concentration of 7.0 mM, increased the aqueous solubility of glipizide by more than 20-fold. Antimicrobial activity assays against various pathogenic bacteria (B. cereus, E. faecalis, E. coli, and P. aeruginosa) and fungi (T. mentagrophytes and C. albicans) demonstrated minimum inhibitory concentrations in the micromolar range, which is comparable to those of commercially available drugs. The combination of high solubilization capacity with pronounced antimicrobial activity highlights the potential of these dicationic gemini surfactants as multifunctional nanocontainers for the delivery of poorly soluble drugs. Additionally, variations in the spacer length and the transition from acyclic to cyclic head groups offer opportunities to fine-tune the practical properties of these systems for specific applications. Nanocarriers ; Micelle ; Solubility ; Drug delivery ; Aqueous solution ; Antimicrobial ; Counterion ; Critical micelle concentration Surfactants and Colloidal Systems ; Lipid Membrane Structure and Behavior ; Hydrogels: synthesis, properties, applications
Authors: Saritha Poopandi | Nagarajan Hemavathy | Subramaniyan Sneha | Dhamodharan Prabhu | Umashankar Vetrivel | Jeyaraman Jeyakanthan
Source: Molecular Diversity (article, 2025-05-10)
Field: Chemistry — Organic Chemistry

Structural insights of WBmDapE and deciphering of potent anti-filarial inhibitors: a state-of-art computational approach Computational biology ; State (computer science) ; Computer science ; Chemistry ; Combinatorial chemistry ; Biology ; Programming language Synthesis and Catalytic Reactions ; Click Chemistry and Applications ; Insect symbiosis and bacterial influences
Authors: C. Hazarathaiah Yadav | Narendra Revanuri | Abdul Razak Mohamed Sikkander
Source: Biomedical Engineering Applications Basis and Communications (article, 2025-06-17)
Field: Chemistry — Organic Chemistry

ORGANOMETALLIC COMPOUND’S PHOTOTOXICITY AGAINST CANCER CELLS Organometallic compounds have recently emerged as a hot topic in the field of cancer research owing to their unorthodox and promising therapeutic potential. One attractive development project is their phototoxicity for targeted cancer therapy. In general, these materials consist of metal-to-ligand charge transfer sensitizers and hence display very different photochemical properties than ordinary organic molecules. Objectives: In the current study, we evaluated whether organometallic compounds are appropriate to become novel photodynamic agents for photocytotoxic activity. Methods: A variety of organometallic compounds were synthesized and characterized. In vitro phototoxicity of these compounds was evaluated on various cancer cell lines. This includes measuring cell viability, apoptosis, and reactive oxygen species (ROS) generation after exposure to compounds in the presence of light at specific wavelengths. Conclusion: Many of the organometallic compounds examined were quite phototoxic when activated with light. The toxicity changed depending on the metal center and the nature of ligands (organic). These compounds increased ROS production and tumor cell apoptosis. Comparative studies demonstrated that certain organometallic compounds exhibited higher activity against cancer cells than the currently used photodynamic therapy (PDT) agents. Organometallic compounds can be considered strong phototoxic agents for more evolved PDT. When exposed to light, these chemicals selectively injure cancer cells and thus may provide more effective therapeutic options with fewer side effects than existing treatments. Nevertheless, more complete research is required to fine-tune such compounds and elucidate the precise mechanisms of action. The hallmarks of photodynamic anticancer effects triggered by organometallic compounds and various forms in which they gain access to the target cells are presented here. Phototoxicity ; Chemistry ; Pharmacology ; Cancer cell ; Cancer research ; Cancer ; Stereochemistry ; Medicine ; Biochemistry ; Internal medicine ; In vitro Free Radicals and Antioxidants ; Synthesis and biological activity ; Organoselenium and organotellurium chemistry
Authors: Seungyun Jo | Haedong Park | Jaewon Lee | Seungjae Lee | M. S. Park | Kahyun Hur | Seungwoo Lee | Du Yeol Ryu
Source: Advanced Optical Materials (article, 2025-12-12)
Field: Materials Science — Materials Chemistry

Visible Photonic Bandgap Configured by Non‐Affine Block Copolymer Gyroid Abstract Despite extensive efforts to self‐assemble block copolymers (BCPs) into gyroid photonic crystals, achieving a photonic bandgap (PBG) in the visible regime still remains unreachable due to the difficulty in accessing magnificent lattice sizes. Here, giant BCP gyroids with the largest lateral unit‐cell size reported to date (335.7 nm) are successfully assembled and their non‐affine lattice structures along with the corresponding photonic band structures are theoretically unveiled. The key to realizing this visible PBG is the precise control of non‐affine distortion within the largest gyroid lattices, which effectively transforms their morphology toward a high symmetry state. Particularly, high‐molecular‐weight polystyrene‐ b ‐poly(methyl methacrylate) (PS‐ b ‐PMMA) films are utilized as templates to construct the giant gyroid. The PMMA‐removed, PS gyroid films are treated with cosolvent mixtures of tetrahydrofuran and acetic acid to induce a directional contraction along the z ‐direction, thereby leading to precise fine‐tuning of non‐affine distortion. Numerical reconstructions of the resulting gyroid lattices revealed that increasing symmetry through non‐affine transformation is critical for opening and widening the PBG in the visible regime. By integrating theoretical modeling with experimental validation of a distinct visible PBG, this study fully uncovers the atlas of giant BCP gyroid structures and their PBG characteristics, which had previously remained elusive. Gyroid ; Photonic crystal ; Photonics ; Copolymer ; Band gap ; Lattice (music) ; Diamond Block Copolymer Self-Assembly ; Photonic Crystals and Applications ; Liquid Crystal Research Advancements
Authors: Karen Mejía-Carmona (22367915) | Muriel F. Gustà (22367918) | Pablo Guardia (1597291) | Maria Chiara Spadaro (1364067) | Jordi Arbiol (1395220) | Víctor Puntes (1442293) | Neus G. Bastús (1403245)
Source: DIGITAL.CSIC (Spanish National Research Council (CSIC)) (article, 2025-10-01)
Field: Materials Science — Materials Chemistry

Size Controlof Highly Monodisperse Citrate-StabilizedMagnetite Nanoparticles in Aqueous Media: The Role of Cerium Cations Controlling the nucleation and growth of magnetite nanoparticles (NPs) via aqueous coprecipitation at room temperature is inherently challenging due to kinetic and thermodynamic constraints. Rapid pH increases trigger a burst nucleation event that depletes precursors before significant growth occurs, while NP surfaces are quickly passivated by water and hydroxyl ions, forming a dewetting barrier that impedes further growth. To address these challenges, we developed an innovative synthesis approach that incorporates lanthanide (Ln) cations, mainly Ce<sup>3+</sup>, together with sodium citrate into the coprecipitation process. These additives act synergistically to lower surface energy and stabilize both precursors and reaction intermediates, thereby facilitating controlled crystal growth. We systematically investigated the impact of Ln cations by fine-tuning the Ce<sup>3+</sup> concentration, which enabled precise control over NP size, yielding diameters from 13 to 46 nm. Notably, at higher Ce<sup>3+</sup> concentrations, multidomain nanowires are formed, with diameters reaching up to 90 nm and lengths on the micron scale. Moreover, the synthesized NPs exhibit enhanced performance in magnetic hyperthermia (MH) and peroxidase-like activity compared with those produced without Ce<sup>3+</sup>. The improved catalytic activity is attributed to accelerated Fe<sup>2+</sup> regeneration in the reaction, mediated by the presence of the Ce<sup>4+</sup>/Ce<sup>3+</sup> redox couple, which boosts <sup>•</sup>OH radical production. Importantly, this strategy is versatile and can be extended to other Ln cations (Eu<sup>3+</sup>, Gd<sup>3+</sup>, Er<sup>3+</sup>, Yb<sup>3+</sup>, and Lu<sup>3+</sup>), yielding single-crystal magnetite NPs of comparable sizes. Collectively, Ln-assisted synthesis addresses longstanding challenges in magnetite NP coprecipitation, providing a scalable route to high-performance magnetic NPs with tunable size and morphology. This approach not only improves control over NP growth but also broadens their potential applications in MH and catalysis. Coprecipitation ; Magnetite ; Aqueous solution ; Nucleation ; Nanoparticle ; Catalysis ; Dispersity ; Precipitation Advanced Nanomaterials in Catalysis ; Nanoparticle-Based Drug Delivery ; Nanoparticles: synthesis and applications
Authors: Jingyuan Zhu | Yizhou Wang | Imanuel Rava | Shihong Chen | Zhiyan Zou | Yong Huang | Zhenyang Lin | Haibin Su
Source: Organic Chemistry Frontiers (article, 2025-10-14)
Field: Materials Science — Materials Chemistry

Unravelling the evolution of nickel-catalyzed C–O bond activation with data-driven strategies A chemistry platform, GPT-NiCOBot, combines large language models with chemistry-specific tools to facilitate research in the field of nickel-catalyzed C–O activation. Field (mathematics) ; Bond Machine Learning in Materials Science ; Asymmetric Hydrogenation and Catalysis
Authors: Tony Ho-Ching Fung (17695730) | Nathan Man-Wai Wu (7325852) | Ziyong Chen (3591686) | Ming-Yi Leung (5810462) | Vivian Wing-Wah Yam (1592017)
Source: Figshare (article, 2025-11-26)
Field: Materials Science — Materials Chemistry

RationalMolecular Design of Germole-Fused Dithienyletheneswith Tunable Photochromic Response, Reaction Pathway, and SwitchingEfficiency A new series of photoswitchable organogermanium based on dithienylethenes with germole as the ethene bridge has been designed and synthesized. The rational designs of the germole-fused dithienylethene molecules allow fine-tuning of the optical band gaps, resulting in different photochromic responses upon photoexcitation at suitable wavelengths in the solution state and in PMMA thin films. The compounds exhibit robust photofatigue resistance with clean conversion between the open form and the closed form after 12 photoswitching cycles, as well as excellent thermal irreversibility with half-lives of up to 33 days even at 100 °C. High photoswitching efficiencies with balanced photocyclization and photocycloreversion quantum yields and a percentage conversion at photostationary state of up to 85% are also observed, rendering the germole-fused dithienylethenes attractive candidates as stable and efficient photoswitches for practical applications. Photochromism ; Photoexcitation ; Photostationary state ; Molecule ; Rational design ; Solid-state ; Thermal ; Diarylethene ; Visible spectrum Photochromic and Fluorescence Chemistry ; Synthesis and Properties of Aromatic Compounds ; Polydiacetylene-based materials and applications
Authors: Xinxing Zhou | Tianqi Zong | Chunping Yang | Seung-Soo Kim | Lin Li | Meizhu Chen | Zhibin Ma
Source: Construction and Building Materials (article, 2025-12-20)
Field: Materials Science — Polymers and Plastics

Optimized composition, structure, and property of a low-carbon bio-rejuvenator for aged asphalt Catalytic liquefaction of waste wood and waste tire rubber was conducted to produce bio-oil under varying experimental conditions, including liquefaction temperature, retention time, solvent type, and catalyst type. Subsequently, a bio-oil-activated waste tire rubber rejuvenator, referred to as a bio-rejuvenator (BRR), was synthesized by adjusting the bio-oil content and optimizing microwave treatment parameters. The microwave activation and structure-property regulation mechanisms of BRR were elucidated. The results indicated that the highest bio-oil yield and aromatic content were achieved under the following conditions: a waste wood-to-waste tire rubber ratio of 6:4, a liquefaction temperature of 200 °C, a residence time of 0.5 h, dichloromethane as the solvent, and Al 2 O 3 as the catalyst. Liquefaction temperature had the most significant effect on the structure and properties of bio-oil, followed by solvent and catalyst type, and finally residence time. The flash point, aromatics content, and saturates content of BRR are 375–462 °C, 20.1–21.8 %, and 16.4–17.9 %, respectively, which meet the road application standards. BRR containing 15–35 % bio-oil met the performance requirements for a rejuvenator. The microwave activation mechanism revealed that microwaves can break the S-S and C-S bonds in waste tire rubber, increasing molecular flexibility. The -OH and C O groups in bio-oil can then react with the broken S-S or C-S bonds, forming BRR. The structure-property regulation mechanism of BRR indicates that waste wood contributes to higher aromatic and oxygen content, whereas waste tire rubber increases carbon content and reduces oxygen content. Bio-oil acts as a source of aromatics and saturates, helping to compatibilize the waste tire rubber, soften it, and reduce the viscosity of BRR. • Co-liquefaction of waste wood and waste tire rubber was carried out. • The bio-rejuvenator was synthesized by fine-tuning the bio-oil content and preparation parameters. • The regulation of structure-property relationships of bio-rejuvenator were elucidated. • Oxygen species (O*) present in waste wood can oxidize sulfides to elemental sulfur. Natural rubber ; Liquefaction ; Catalysis ; Dichloromethane ; Solvent ; Microwave ; Asphalt ; Carbon fibers Polymer Nanocomposites and Properties ; Asphalt Pavement Performance Evaluation ; Flame retardant materials and properties
Authors: Janis Jermaks (1438639) | Haiming Zhang (651820) | Thomas C. Malig (9233403) | Ngiap-Kie Lim (1667338) | Johannes A. Burkhard (1915969) | Chong Han (818950) | Francis Gosselin (1442914)
Source: Figshare (article, 2025-08-12)
Field: Chemistry — Organic Chemistry

Optimization ofa Parham Cyclization Aided by In SituFTIR for an Enabling Synthesis of Tricyclo[6.2.0.0<sup>3,6</sup>]deca-1,3(6),7-trien-2-amine An enabling synthesis of tricyclo[6.2.0.0<sup>3,6</sup>]deca-1,3(6),7-trien-2-amine was developed starting from <i>p</i>-phenylenediacetic acid. The readily available <i>p</i>-phenylenediacetic acid was first converted in four steps to 1,4-dibromo-2,5-bis(2-bromoethyl)benzene, which was then subjected to Parham cyclization conditions. The mechanistic analysis of the Parham cyclization revealed that controlling the temperature and solvent environment was crucial. Process analytical technology (PAT) was used in the optimization of this intramolecular cyclization to identify the optimal temperature range for the halogen–metal exchange and intramolecular cyclization steps by means of a single kinetic experiment with increasing temperatures. A set of these small-scale experiments were conducted to fine-tune the reaction parameters and ensure scalability. Additionally, THF/<i>n</i>-hexane mixtures were utilized to balance solvent effects and solubility of the reactants, thereby minimizing competitive E2 elimination and affording the desired product in >60% assay yields. To complete the synthesis of tricyclo[6.2.0.0<sup>3,6</sup>]deca-1,3(6),7-trien-2-amine, tricyclo[6.2.0.0<sup>3,6</sup>]deca-1,3(6),7-triene was iodinated using <i>N</i>-iodosuccinimide and subsequently subjected to direct C–N coupling conditions. Solvent ; Process (computing) ; Yield (engineering) ; In situ ; Fourier transform infrared spectroscopy ; Coupling (piping) Organometallic Complex Synthesis and Catalysis ; Synthesis and Properties of Aromatic Compounds ; Coordination Chemistry and Organometallics
Authors: Krishnarjun Banerjee (21437561) | Sukhamoy Khilari (21712333) | Suryakanta Mondal (21712336) | Adityanarayan H. Pandey (14320554) | Bhagwati Prasad (1809397) | Abhijeet L. Sangle (3343250)
Source: Figshare (article, 2025-07-14)
Field: Materials Science — Materials Chemistry

Lead-FreeHeteroepitaxial (Na<sub>0.8</sub>K<sub>0.2</sub>)<sub>0.5</sub>Bi<sub>0.5</sub>TiO<sub>3</sub> Ferroelectric ThinFilms Grown by Nd:YAG Pulsed Laser Deposition and Their Applicationsin Energy Storage and Piezoelectric Sensors We report on high-performance heteroepitaxial Pb-free ferroelectric thin films of (Na<sub>0.8</sub>K<sub>0.2</sub>)<sub>0.5</sub>Bi<sub>0.5</sub>TiO<sub>3</sub> (NKBT20), grown for the first time by using a Nd:YAG solid-state laser-equipped pulsed laser deposition setup. The films show a high energy storage density of 26.4 J/cm<sup>3</sup>, a high dielectric breakdown strength of >1.9 MV/cm, and an energy storage efficiency of 60.3%. In addition, a very high effective converse piezoelectric coefficient (<i>d</i><sub>33</sub>*) of ∼160 pm/V is observed in the films. The enhancement in properties is attributed to the high-quality heteroepitaxial growth of the material achieved through fine-tuned process parameters and to the intrinsically low hysteretic behavior of the relaxor ferroelectric NKBT20 system, which is rarely studied, especially in epitaxial or heteroepitaxial thin film form. This work highlights the potential of the Pb-free NKBT20 system and shows the possibility of using these films for pulsed power applications and piezoelectric sensors/actuators. Pulsed laser deposition ; Ferroelectricity ; Piezoelectricity ; Thin film ; Dielectric ; Energy storage ; Epitaxy ; Deposition (geology) Ferroelectric and Piezoelectric Materials ; Ultrasound Imaging and Elastography ; Acoustic Wave Resonator Technologies