jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Minwei Che | Sibali Debnath | Amar H. Flood | Krishnan Raghavachari
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Computer-aided design of triazolo-cages as anion receptors Molecular cages with three-dimensional cavities have garnered significant interest due to their enhanced encapsulation abilities. In this study, we computationally investigate the binding behavior of a triazolo-cage receptor composed of alternating triazole and phenyl building blocks. With six different anions, including atomic (F<sup>-</sup>, Cl<sup>-</sup>, Br<sup>-</sup>, and I<sup>-</sup>), linear (SCN<sup>-</sup>), and trigonal planar (NO<sub>3</sub><sup>-</sup>) geometries, we analyze the binding selectivity of the parent cage with DFT calculations. The influence of solvation on binding strength is investigated by calculating binding free energies in both gas phase and six solvent environments of progressively increasing dielectric constants. Symmetry-Adapted Perturbation Theory (SAPT) analysis reveals that electrostatic interactions dominate the binding process. Additionally, we perform computer-aided design to generate a series of new cage receptors with diverse functionalities, and our findings highlight the tunable chloride affinity achieved by adjusting various cage properties. Overall, this study offers insights into the design of novel cage receptors with versatile functionalities and provides a strategic approach to the rational design of anion receptors. Ion ; Receptor ; Encapsulation (networking) ; Nanotechnology ; Chemistry ; Materials science ; Stereochemistry ; Computer science ; Organic chemistry ; Biochemistry Supramolecular Chemistry and Complexes ; Molecular Sensors and Ion Detection ; Chemical Synthesis and Analysis
Authors: Antonio Díaz Pozuelo | Diego González-Salgado | E. Lomba
Source: The Journal of Chemical Physics (article, 2025-02-21)
Field: Materials Science — Materials Chemistry

On the build-up of effective hyperuniformity from large globular colloidal aggregates A simple three-dimensional model of a fluid whose constituent particles interact via a short range attractive and long range repulsive potential is used to model the aggregation into large spherical-like clusters made up of hundreds of particles. The model can be thought of as a straightforward rendition of colloid flocculation into large spherical aggregates. We illustrate how temperature and particle density influence the cluster size distribution and affect inter- and intra-cluster dynamics. The system is shown to exhibit two well separated length and time scales, which can be tuned by the balance between repulsive and attractive forces. Interestingly, cluster aggregates at moderate/low temperatures approach a cluster glassy phase, whereas cluster particles retain a local liquid-like structure. These states present a strong suppression of density fluctuations for a significant range of relatively large wavelengths, meeting the criterion of effective disordered hyperuniform materials as far as the intercluster structure is concerned. Cluster (spacecraft) ; Colloid ; Chemical physics ; Range (aeronautics) ; Colloidal particle ; Particle (ecology) ; Globular cluster ; Flocculation ; Phase (matter) ; Physics ; Materials science ; Statistical physics ; Nanotechnology ; Chemistry ; Geology ; Stars ; Physical chemistry ; Astrophysics Material Dynamics and Properties ; Pickering emulsions and particle stabilization ; Theoretical and Computational Physics
Authors: Owen Kendall | Lesly V. Meléndez | Merve Nur Guven Bicer | Michael Wilms | Joel van Embden | Daniel E. Gómez | Arrigo Calzolari | Deborah Prezzi | Enrico Della Gaspera
Source: Nanoscale (article, 2025-01-01)
Field: Materials Science — Polymers and Plastics

Tungsten oxide nanocrystals doped with interstitial methylammonium cations Doping of semiconductor nanocrystals is a well-established process to impart new or enhanced functionalities to the host material. In this work we present the synthesis of colloidal WO<sub>3</sub> nanocrystals doped with interstitial methylammonium cations. The organic cations are located within the voids of the WO<sub>3</sub> cage and increase the charge carrier concentration. As a result, the nanocrystals exhibit intense surface plasmon resonances in the near infrared, comparable to those obtained for WO<sub>3</sub> "bronzes" doped with alkali metals. We confirm the successful incorporation of these novel organic dopants through a combined experimental and theoretical study. Furthermore, we demonstrate the ability to dope the nanocrystals with even larger cations including formamidinium, providing a pathway to obtaining WO<sub>3</sub> doped with bespoke organic cations that offer additional functionalities for use in optics, electronics and catalysis. Nanocrystal ; Tungsten oxide ; Tungsten ; Doping ; Materials science ; Oxide ; Colloid ; Plasmon ; Nanotechnology ; Nanoparticle ; Inorganic chemistry ; Chemical engineering ; Chemistry ; Optoelectronics ; Metallurgy Transition Metal Oxide Nanomaterials ; Catalysis and Oxidation Reactions ; Catalytic Processes in Materials Science
Authors: Linping Wang | Liang Gao | Xiaocui Rao | Fangzhou Li | Da Zu | Yunya Liu | Benlin Hu
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

High-performance elastic ferroelectrics <i>via</i> low-temperature carbene crosslinking and high-temperature annealing With the increasing demand for wearable electronics, elastic ferroelectrics with high polarization intensity and Curie temperature have become essential. However, balancing high ferroelectric performance with elasticity in polymeric ferroelectrics remains a challenge, as higher crosslinking density to improve elasticity often compromises Curie temperature and remnant polarization. To address this trade-off, we introduce unsaturated bonds into commercial P(VDF-TrFE), forming P(VDF-TrFE-DB) with enhanced crosslinking reactivity while retaining its inherent ferroelectric properties. A novel two-step LT-HT processing strategy is developed to achieve this balance. The low-temperature (LT) step leverages carbene-mediated crosslinking with diazirine-based crosslinkers below the polymer's Curie temperature, preventing premature crystallization and forming amorphous regions essential for mechanical flexibility. The high-temperature (HT) annealing step promotes the formation and alignment of well-ordered ferroelectric crystalline structures, optimizing remnant polarization and Curie temperature while preserving the crosslinked amorphous regions critical for elasticity. This approach enables high elasticity with minimal crosslinker content while maintaining excellent ferroelectric performance. The resulting elastic P(VDF-TrFE-DB) polymer exhibits a significantly elevated Curie temperature (∼140 °C) and high remnant polarization (7.63 μC cm<sup>-2</sup>), comparable to commercial P(VDF-TrFE). This method offers a versatile pathway for advanced flexible electronics, soft actuators, and wearable devices requiring robust mechanical and ferroelectric properties. Annealing (glass) ; Carbene ; Materials science ; Composite material ; Chemical engineering ; Chemical physics ; Condensed matter physics ; Chemistry ; Physics ; Organic chemistry ; Engineering Ferroelectric and Piezoelectric Materials ; Dielectric materials and actuators ; Advanced Sensor and Energy Harvesting Materials
Authors: Leon Ndhlozi | Aisha Ayibongwe Khumalo | Austine Ofondu Chinomso Iroegbu | Orpah Zinyemba | Reinout Meijboom
Source: Discover Energy (article, 2025-07-21)
Field: Materials Science — Materials Chemistry

Cyclic liquid organic hydrogen carriers for efficient hydrogen storage using mesoporous catalytic systems Liquid organic hydrogen carriers (LOHCs) are a promising class of hydrogen storage media in which hydrogen is reversibly bound to organic molecules. In this work, we focus explicitly on cyclic LOHCs (both homocyclic and heterocyclic organic compounds) and their catalytic dehydrogenation. We clarify that other carriers (e.g., alcohols like methanol or carboxylic acids like formic acid) exist but are not the focus here; these alternatives are discussed only in comparative context. Cyclic LOHCs typically enable safe, ambient-temperature hydrogen storage with hydrogen contents around 6–8 wt%. Key challenges include the high dehydrogenation temperatures (often 200–350 °C), catalyst costs, and catalyst deactivation via coke formation. We introduce a comparative analysis table contrasting cyclic LOHCs with alternative carriers in terms of hydrogen density, operating conditions, catalyst types, toxicity, and cost. We also expand the catalyst discussion to highlight coke formation mechanisms, and the use of mesoporous metal-oxide supports to mitigate deactivation. Finally, a techno-economic analysis is provided to address system costs of LOHC storage and regeneration. Finally, we underscore the viability and limitations of cyclic LOHCs, including practical storage capacities, catalyst life, and projected costs. Mesoporous material ; Hydrogen ; Catalysis ; Hydrogen storage ; Materials science ; Chemical engineering ; Chemistry ; Organic chemistry ; Engineering Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Ammonia Synthesis and Nitrogen Reduction
Authors: P. Suresh | Gunjan Jadon | Panneerselvam Theivendren
Source: Accreditation and Quality Assurance (article, 2025-08-26)
Field: Chemistry — Analytical Chemistry

Analytical quality by design-based RP-HPLC method for dobutamine quantification: development, optimization, and validation The study presents method development, optimization, and validation of RP-HPLC technique to measure dobutamine, a cardiotonic agent utilized in the treatment of acute heart failure and cardiogenic shock. An Analytical Quality by Design was used to optimize chromatographic parameters, such as composition of the mobile phase, flow rate, and temperature of the column, applied Central Composite Design. The resulting optimized procedure showed superior system suitability, consisting of tailing factor 1.0, number of plates 12036 and similarity factor of 98.9 percent, which was very high in terms of resolution and reproducibility. The six repeated injections used to measure the system precision were 2106, 310.67 in terms of mean peak area and the low %RSD was 0.3 which indicated a high reproducibility. According to forced degradation studies, dobutamine was found to be stable when exposed to acidic conditions, basic conditions and peroxide conditions and also under thermal conditions; though these findings were accompanied by a high photolytic degradation (9%) and thus need to be stored under light protection. The technique also showed linearity over the broad concentration range (50 %, 150 %) with an R2 of 0.99996 and at three different concentrations of 50 %, 100 %, and 150 %, the recovery studies have shown accurate results with low %RSD values (0.2, 0.4). The robustness assurance ensured that there is minimum change in USP tailing, plate counts and % similarity factor with different chromatographic conditions hence robustness of this methodology. The standardized AQbD-informed RP-HPLC method exhibits great precision, accuracy, and reliability in the analysis of dobutamine during the pharmaceutical quality control with the ICH compliance, contributing to the safety of patients by the guarantee of consistent therapeutic efficacy. Quality by Design ; Dobutamine ; Quality (philosophy) ; Chromatography ; Computer science ; Chemistry ; Medicine ; Physics ; Internal medicine Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Sensors ; Analytical Chemistry and Chromatography
Authors: Leon Biesterfeld | Huu Thoai Ngo | Ahmed Addad | Dominik Rudolph | Wolfgang Leis | Michael Seitz | Gang Ji | B. Grandidier | Christophe Delerue | Jannika Lauth | Louis Biadala
Source: Nano Letters (article, 2025-07-28)
Field: Materials Science — Materials Chemistry

Monolayer-Defined Flat Colloidal PbSe Quantum Dots in Extreme Confinement Colloidal 2D PbX (X = S, Se, Te) nanocrystals are innovative materials pushing the boundaries of quantum confinement by combining crystal thicknesses down to a monolayer with additional confinement in the lateral dimension. These flat PbSe quantum dots (fQDs) exhibit telecommunication band photoluminescence (1.43-0.83 eV), which is highly interesting for fiber optic information processing. With scanning tunneling microscopy/spectroscopy (STM/STS), we probe single-layer-defined fQD populations down to one monolayer, showing an in-gap state free QD-like density of states in excellent agreement with theoretical tight-binding (TB) calculations. Cryogenic ensemble spectra match STS/STM and TB calculations and exhibit the contribution of mono-, bi-, and trilayers to the photoluminescence. Comparing the electronic band gaps with the optical ones, we derive exciton binding energies as high as 600 meV for PbSe monolayers. Our results allow for a target-oriented synthesis of a <b>new class</b> of QDs with record binding energies and precisely tailored optical properties at technologically relevant wavelengths. Monolayer ; Quantum dot ; Photoluminescence ; Materials science ; Exciton ; Scanning tunneling microscope ; Band gap ; Molecular physics ; Spectroscopy ; Quantum tunnelling ; Binding energy ; Nanocrystal ; Optoelectronics ; Condensed matter physics ; Nanotechnology ; Chemistry ; Physics ; Atomic physics Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Nanowire Synthesis and Applications
Authors: Arzu Coşkun | Ahmet Serdar Kopar | Zeynep Elif Özerbaş | Muhammet Ayhan Işık | Kamer Özge Erişmiş | Murat An | Mehtap Aygün Çağlar | Bülent Çakmak | Mehmet Ertuğrul | Güven Turgut
Source: Rare Metals (article, 2025-08-13)
Field: Materials Science — Materials Chemistry

Experimental insights into characteristic properties and applications of two‐dimensional Janus transition metal dichalcogenide (TMDC) materials: a comprehensive review Abstract The studies on the synthesis of two‐dimensional (2D) Janus materials have made significant progress over the years. They offer new opportunities to increase the potential usage of Janus transition metal dichalcogenide (TMDC) materials in different application areas due to their unique structural, electrical, optical and mechanical properties. However, the difficulties in synthesizing these materials stand out as a critical factor for further research in this field. This manuscript aims to provide a comprehensive overview of this rapidly developing field by reviewing studies in which Janus TMDC structures have been experimentally obtained. Within the scope of the research, the synthesis methods such as chemical vapor deposition (CVD), pulsed laser deposition (PLD), selective epitaxial atomic replacement (SEAR), plasma‐assisted selenization process (PASP) and room temperature atomic layer selenization (RT‐ALS) have been handled in detail. The analysis results obtained by various characterization methods such as Raman spectroscopy, photoluminescence (PL), atomic force microscopy (AFM), Kelvin probe force microscopy (KPFM), transmission electron microscopy (TEM), scanning electron microscopy (SEM), X‐ray photoelectron spectroscopy (XPS), piezoelectric properties, mechanical properties and second harmonic generation (SHG) have been looked into. Moreover, the kinetic mechanisms of the synthesis processes have been particularly discussed so that the synthesis processes of the materials can be optimized and more controlled synthesis techniques can be developed. As a result of literature review, we can conclude that Janus TMDC structures should have a much wider range of applications despite the difficulties in their synthesis and novel strategies should be developed to synthesize new kind of Janus materials. Materials science ; Janus ; Transition metal ; Nanotechnology ; Catalysis ; Chemistry 2D Materials and Applications ; Perovskite Materials and Applications ; Quantum Dots Synthesis And Properties
Authors: Cai‐Ming Liu
Source: Magnetochemistry (article, 2025-07-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Two Dy2 Zero-Field Single-Molecule Magnets Derived from Hydrazone Schiff Base-Bridging Ligands and 1,3-Di(2-pyridyl)-1,3-propanedione Two hydrazone Schiff base-bridging ligands with different heterocycles {2-[(E)-(5-chloro-2-hydroxyphenyl)methylidene]diazanyl}(pyrazine-2-yl)methanone (H2LSchiff-1) and (E)-N′-(2-hydroxy-3-methoxybenzylidene)nicotinohydrazide (H2LSchiff-2) together with 1,3-di(2-pyridyl)-1,3-propanedione (Hdpp) were chosen to construct two new Dy2 complexes, [Dy2(LSchiff-1)2(DMF)2(dpp)2]·0.5DMF (1) and [Dy2(LSchiff-2)2(DMF)2(dpp)2]·2DMF (2). Although the [N2O6] coordination spheres are observed for the Dy3+ ions in 1 and 2, their coordination configurations have some differences (both the biaugmented trigonal prism and the Snub diphenoid J84 in 1 and only the biaugmented trigonal prism in 2). Magnetic research revealed that both 1 and 2 possess ferromagnetic interactions between two Dy3+ ions and perform as zero-field single-molecule magnets, with Ueff/k values of 49.7 K at 0 Oe for 1 and 151.8 K at 0 Oe for 2. This work suggests that the heterocycle groups (pyrazine vs. pyridine) on the hydrazone Schiff base-bridging ligands have effects on the SMM properties of 1 and 2. Schiff base ; Hydrazone ; Bridging (networking) ; Single-molecule magnet ; Magnet ; Molecule ; Crystallography ; Chemistry ; Materials science ; Magnetic field ; Stereochemistry ; Physics ; Magnetization ; Computer science ; Quantum mechanics ; Organic chemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Electron Spin Resonance Studies
Authors: Tingxu Chen | Diru Liu | Mengyuan Zhang | Yueqing He | Lin Zhao | Yiying Wang | Qiang Wang | Guangyan Xu | Hong He
Source: Nature Communications (article, 2025-12-17)
Field: Materials Science — Materials Chemistry

Cascade catalysis on dual-atom iridium-tungsten catalysts for enhanced ammonia selective oxidation Overcoming the trade-off between activity and selectivity has long been a challenge in catalytic reactions. Dual-atom catalysts (DACs) exhibit exceptional catalytic performance in cascade catalysis, owing to the synergistic effects of distinct active sites, which make them particularly promising for enhancing catalytic selectivity. Here, we present dual-atom Ir-Wx/CeO<sub>2</sub> catalysts that integrate both oxidation (Ir) and reduction (W) sites for the selective catalytic oxidation of ammonia, a major precursor of air pollutants. Comprehensive characterizations revealed that Ir atoms were embedded on the CeO<sub>2</sub> planes in single-atom form, while W sites were anchored on the CeO<sub>2</sub> surface, forming Ir-W dimer structures. Operando studies and theoretical calculations demonstrated that NH<sub>3</sub> was oxidized on Ir sites, producing NO, which then reacted with NH<sub>3</sub> on W sites via selective catalytic reduction (SCR) to generate N<sub>2</sub> and H<sub>2</sub>O. The synergistic effect of the Ir-W dual-atom dimer significantly enhanced low-temperature activity (≥ 92% at 200 °C) and high-temperature selectivity (≥ 92% at 300 °C) on the Ir-W<sub>7</sub>/CeO<sub>2</sub> catalyst. Furthermore, this dual-atom strategy extends to Ir-Mo/CeO<sub>2</sub> and Ir-Nb/CeO<sub>2</sub> catalysts, demonstrating broad applicability. These findings highlight the potential of DACs for the rational design and application in various cascade catalytic reactions. Catalysis ; Selectivity ; Cascade ; Dimer ; Ammonia ; Selective catalytic reduction ; Redox Catalytic Processes in Materials Science ; Ammonia Synthesis and Nitrogen Reduction ; Electrocatalysts for Energy Conversion
Authors: Nayla J. Lores | Samanta Del Veliz | Lautaro Rivera | Gustavo A. Abraham | Pablo C. Caracciolo | Ana A. Aldana | Marina Uhart
Source: ChemBioChem (article, 2025-10-28)
Field: Materials Science — Polymers and Plastics

Gelatin Methacrylate Coating on 3D‐Printed Poly(esterurethane) Scaffolds Improves Cell Adhesion and Proliferation A key challenge in tissue engineering is developing scaffolds that balance mechanical strength and bioactivity. Segmented poly(esterurethanes) (SPEU) are versatile polymers widely used in biomedical applications, particularly in the fabrication of elastomeric scaffolds for tissue engineering. Their mechanical properties and degradation rates can be tailored by modifying their chemical composition and morphology. However, the inherent hydrophobicity of SPEU often limits cell adhesion and proliferation, affecting their biocompatibility. To address this issue, surface modification, such as controlled dip-coating in gelatin methacrylate (GelMA), was explored in this work to enhance cell-material interactions. 3D-printed SPEU60 structures (with 60% hard segment content) are fabricated, surface-modified, and characterized using scanning electron microscopy, infrared spectroscopy, and goniometry. The ability of these scaffolds to support cell adhesion, proliferation, and viability, is evaluated in vitro using lentivirus transfected green fluorescent 3T3-L1 murine preadipocyte cells. Results from these biological activity assays demonstrate that the GelMA coating significantly enhances the cellular response. In conclusion, these GelMA-SPEU60 structures can be considered extracellular matrices suitable for tissue engineering applications. Cell adhesion ; Gelatin ; Adhesion ; Coating ; Tissue engineering ; Polymer ; Methacrylate ; Scaffold Polymer composites and self-healing ; Electrospun Nanofibers in Biomedical Applications ; Polymer Surface Interaction Studies
Authors: Elçin Tören
Source: Biomedical Materials & Devices (review, 2025-07-10)
Field: Materials Science — Biomaterials

Advancements in Portable Electrospinning Technology for Wound Healing Applications: A Comprehensive Review Portable electrospinning technology has recently made significant advancements, offering promising applications for wound healing. These devices enable the in situ fabrication of nanofiber dressings directly onto wound sites, providing personalised and efficient treatment. Portable electrospinning devices can be categorised into handheld spinnerets, battery-powered systems, and generator-powered setups, each with distinct advantages and limitations. Handheld devices offer high portability for precise, small-scale applications, whilst battery-powered systems balance portability and operational duration. Generator-powered setups provide a consistent power supply to improve fibre quality. Recent studies have demonstrated the efficacy of portable electrospinning devices in producing antibacterial membranes, hydrogel-forming dressings, and accelerating wound closure. However, challenges persist in achieving consistent fibre deposition, adjustable voltages, and controlled delivery. Developing portable electrospinning devices requires interdisciplinary collaboration and careful consideration of safety measures, usability, and rapid prototyping. Despite these challenges, the potential of portable electrospinning technology for emergency wound treatment and personalised care is significant, particularly for complex conditions, such as epidermolysis bullosa. Further research and refinement are warranted to address these challenges and optimise portable electrospinning devices for clinical applications. Electrospinning ; Wound healing ; Computer science ; Nanotechnology ; Engineering ; Materials science ; Medicine ; Surgery ; Composite material ; Polymer Electrospun Nanofibers in Biomedical Applications ; Silk-based biomaterials and applications ; Advanced Sensor and Energy Harvesting Materials