jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Aktham Mestareehi
Source: Frontiers in Chemistry (article, 2025-04-25)
Field: Chemistry — Analytical Chemistry

Comprehensive and robust stability-indicating reversed phase high performance liquid chromatography (RP-HPLC) method for Rivaroxaban: synergistic integration of infrared spectroscopy and clinical pharmacology insights Rivaroxaban is a novel oral anticoagulant that selectively and directly inhibits factor <i>Xa</i>. A method has been developed and validated for its analysis, adhering to guidelines from the International Conference on Harmonisation (ICH) and the U.S. Pharmacopeia (USP). The validation process assessed parameters such as specificity, robustness, linearity, accuracy, precision, limit of detection (LOD), and limit of quantitation (LOQ). The LOD for impurities and degradants was determined to be 0.3 ppm, while the LOQ was 1 ppm. This stability-indicating method is highly suitable for routine quality control and analytical applications in both raw materials and finished drug products, owing to its simplicity, efficiency, and robustness. High-performance liquid chromatography ; Rivaroxaban ; Chromatography ; Chemistry ; Infrared spectroscopy ; Reversed-phase chromatography ; Clinical pharmacology ; Pharmacology ; Medicine ; Organic chemistry ; Internal medicine Analytical Methods in Pharmaceuticals ; Atrial Fibrillation Management and Outcomes ; Cardiac electrophysiology and arrhythmias
Authors: Robert S. Miller | Robert Goodnough | Timur Durrani
Source: Journal of Occupational Medicine and Toxicology (article, 2025-11-18)
Field: Materials Science — Materials Chemistry

The potential adverse human health effects of metal-containing nanoparticles: a scoping review Not applicable. Public health ; Human health ; Adverse effect ; MEDLINE ; Epidemiology Nanoparticles: synthesis and applications ; Heavy Metal Exposure and Toxicity ; Arsenic contamination and mitigation
Authors: Rui Peng | Shibo Fang | Pin Ho | Fanxin Liu | Tong Zhou | Junwei Liu | Yee Sin Ang
Source: npj Quantum Materials (article, 2025-12-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ferroelastic altermagnetism Combination of altermagnetism and ferroic orders, such as ferroelectric switchable altermagnetism [Phys. Rev. Lett. 134, 106801 (2025) and Phys. Rev. Lett. 134, 106802 (2025)], offers a powerful route to achieve nonvolatile switching of altermagnetic spin splitting. In this work, by synergizing altermagnetism and ferroelasticity, we propose the concept of ferroelastic altermagnets in which the ferroelastic crystal reorientation can drive multistate nonvolatile switching of the altermagnetic spin splitting via altermagnetoelastic effect. Using monolayers RuF4 and CuF2 as material candidates, we demonstrate 2-state and 3-state altermagnetic spin splitting switching as driven by ferroelastic strain states. Transport calculation shows that multistate spin conductivities can be ferroelastically encoded in ferroelastic altermagnets, thus suggesting the potential of ferroelastic altermagnets as nonvolatile nanomechanical spin switches. The proposed concept of ferroelastic altermagnetism enriches the emerging landscape of multiferroic altermagnetism and shall pave a way towards straintronic-spintronic device applications. Ferroelasticity ; Multiferroics ; Ferroelectricity ; Spin (aerodynamics) ; Non-volatile memory ; Monolayer ; Ferromagnetism Multiferroics and related materials ; Magnetic properties of thin films ; 2D Materials and Applications
Authors: Darius Kayley | Bo Peng
Source: Computational Materials Today (article, 2025-03-11)
Field: Chemistry — Organic Chemistry

C60 building blocks with tuneable structures for tailored functionalities We show that C 60 fullerene molecules can serve as promising building blocks in the construction of versatile crystal structures with unique symmetries using first-principles calculations. These phases include quasi-2D layered structures and 3D van der Waals crystals where the molecules adopt varied orientations. The interplay of molecular arrangement and lattice symmetry results in a variety of tuneable crystal structures with distinct properties. Specifically, the electronic structures of these phases vary significantly, offering potential for fine-tuning the band gap for electronics and optoelectronics. Additionally, the optical properties of these materials are strongly influenced by their crystalline symmetry and molecular alignment, providing avenues for tailoring optical responses for photonics. Our findings highlight the potential of fullerene-based building blocks in the rational design of functional materials. Computer science ; Computer architecture ; Materials science ; Nanotechnology Fullerene Chemistry and Applications ; Graphene research and applications ; Carbon Nanotubes in Composites
Authors: Victoria E. Gontcharenko | Meiirbek Islamov | Trofim Polikovskiy | Т. Б. Шаталова | Ilya V. Taydakov | Yu. А. Belousov
Source: Inorganic Chemistry Communications (article, 2025-05-08)
Field: Materials Science — Materials Chemistry

Thermodynamic vs. kinetic control: Case study of Eu(III) molecular and polymer β-diketonate complexes Kinetic energy ; Kinetic control ; Polymer ; Chemistry ; Thermodynamics ; Organic chemistry ; Catalysis ; Physics Lanthanide and Transition Metal Complexes ; Radioactive element chemistry and processing ; Chemical Thermodynamics and Molecular Structure
Authors: Esteban Gioria | Raoul Naumann d’Alnoncourt | Arne Thomas | Frank Rosowski
Source: ChemCatChem (article, 2025-02-04)
Field: Chemistry — Organic Chemistry

Size, Shape, and Composition Control of Metallic Colloidal Nanoparticles for the Design of Heterogeneous Catalysts Abstract Metal‐supported catalysts play a pivotal role in various industrial processes, yet conventional preparation methods such as impregnation or coprecipitation lack precision in controlling critical parameters like particle size, morphology, and composition. Colloidal synthesis proved to be an excellent route for the rational adjustment of these parameters, allowing to establish structure‐performance correlations for smart catalyst design. This review explores the common strategies employed for the fine tuning of size, shape, and composition of colloidal nanoparticles used as heterogeneous catalysts. Since the colloidal route involves the use of stabilizing agents, different strategies for their removal are discussed together with insights into their effects in catalysis. Furthermore, common strategies for the deposition of preformed nanoparticles are presented. In addition, the modifications in geometric and electronic properties and their impact on the catalytic properties are described. To conclude, current applications, challenges, and future perspectives of metal‐supported nanoparticles as heterogenous catalysts are discussed. Catalysis ; Nanoparticle ; Materials science ; Colloid ; Nanotechnology ; Metal ; Composition (language) ; Heterogeneous catalysis ; Chemical engineering ; Chemistry ; Metallurgy ; Organic chemistry ; Engineering Nanomaterials for catalytic reactions ; Catalytic Processes in Materials Science
Authors: Hajar A. Ali | Mohamed A. Ismail | Eslam A. Ghaith
Source: RSC Advances (review, 2025-01-01)
Field: Chemistry — Organic Chemistry

A bibliometric review of triazine hybrids: synthesis, reactions, and applications spanning the last quarter-century (2000–2025) This comprehensive review delves into the intricate world of triazines, including their structures and the chemical diversity of their isomers. Additionally, this report encompasses a wide range of synthetic approaches, describing numerous reactions for attaining triazines, such as Bamberger, Bischler, inverse-electron-demand Diels-Alder, and Diels-Alder reactions. Moreover, this review describes the progress made in the chemistry of triazines, which is organized based on their reaction types, spotlighting the recent development. Accordingly, triazines stand out as a transformative strategy in the progress of synthetic chemistry due to their diverse applications in medicine, pharmacy, industry, and agriculture. Besides, triazine hybrids are important pharmacophores in the development of medications due to their captivating biological efficacy and biocompatibility. Consequently, this review presents a vast number of marketed drugs containing a triazine template while delineating their molecular mechanisms of action in disrupting disease pathways. Moreover, triazine cores are highlighted as flexible platforms for constructing and fine-tuning metal complexes and catalytic ligands in the period from 2000 to mid-2025. We anticipate that this review will be valuable to researchers focusing on the structural design and advancement of triazines. Pharmacophore ; Triazine ; Transformative learning ; 1,3,5-Triazine Synthesis and Characterization of Heterocyclic Compounds ; DNA and Nucleic Acid Chemistry ; Click Chemistry and Applications
Authors: Na Fan | Wenwen You | W. X. Gong | Fei Jiao | Wenping Hu
Source: Materials Today Chemistry (article, 2025-06-06)
Field: Materials Science — Materials Chemistry

Recent progress on metal-containing organic thermoelectric materials Materials science ; Thermoelectric effect ; Metal ; Nanotechnology ; Thermoelectric materials ; Metallurgy ; Composite material ; Thermal conductivity ; Physics Advanced Thermoelectric Materials and Devices ; Conducting polymers and applications ; Perovskite Materials and Applications
Authors: Antoine Adjaoud | Anae Girault-Fodil | Farida Baraka | Vincent Boulic | Benoît Marcolini | Laura Puchot | Pierre Verge
Source: Angewandte Chemie International Edition (article, 2025-05-08)
Field: Materials Science — Polymers and Plastics

Dynamic Exchange Reactions as Self‐Blowing Agents for the Production of Reprocessable Foams Thermosetting foams are crucial in the polymer industry due to their unique lightweight and durable properties. Recent developments in sustainable chemistry intend to align foam lifecycles toward circular economy principles and reduce their environmental impact. In this study, this issue is addressed thanks to an innovative and straightforward approach, enabling the manufacture of single-component self-blowing vitrimer foam. The self-blowing mechanism originates from the in situ formation and release of the blowing agent via the polycondensation of an alkylester. This alkylester, composed of a benzoxazine matrix terminated with a β-hydroxylamine, undergoes in a cascade mechanism ring opening polymerization (ROP) and irreversible transesterification exchange, which in turn generates an alcohol gas. The cascade polymerization and alcohol release were optimized and fine-tuned to develop various foams that have an open-cell morphology, volume expansion of 223%-853%, porosity of 67%-86%, and compression modulus in the range of 3-38 MPa. The polymerization process results in a dual crosslinked poly(benzoxazine-co-ester) network composed of β-hydroxylamine moieties, alkyl, and β-aminoester bonds, enabling reversible transesterification dynamic exchanges and mechanical reprocessability, achieving a foam-to-resin reprocessing. Blowing agent ; Thermosetting polymer ; Materials science ; Polymerization ; Transesterification ; Polymer ; Chemical engineering ; Epoxy ; Porosity ; Composite material ; Polymer chemistry ; Organic chemistry ; Catalysis ; Chemistry ; Polyurethane Polymer composites and self-healing ; Polymer Foaming and Composites ; Advanced Polymer Synthesis and Characterization
Authors: Min Zeng | William H. Parsons | Yixuan Chen | David K. Chalmers | S. Perrier
Source: Angewandte Chemie International Edition (article, 2025-03-31)
Field: Materials Science — Biomaterials

Hydrophobicity‐Controlled Self‐Assembly of Supramolecular Peptide Nanotubes in Water Polymer-conjugated peptides are attractive building blocks for the construction of new nanomaterials. However, the ability to control the self-assembly of these materials remains a major limitation to their wider utilization. Herein, we report a facile strategy to fine-tune the assembly of water-soluble hydrophilic polymer-conjugated cyclic peptides by incorporating a defined, short hydrocarbon linker between the polymer and peptide. This addition creates a well-defined hydrophobic "inner shell" that suppresses water from disrupting the organized peptide hydrogen bond network. Our approach is demonstrated using a series of cyclic peptide-linker-PDMA conjugates that were evaluated by asymmetric flow field flow fractionation, small angle neutron scattering and transmission electron microscopy. Molecular dynamics simulations were also used to show how the polymer and the peptide stacks interact and illustrate the impact of this hydrophobic inner shell approach. This strategy provides a modular approach to fine control the nanotube self-assembling behavior. We expect that this technique will improve the versatility of peptide nanotubes for the engineering of advanced nanomaterials. Linker ; Nanomaterials ; Peptide ; Polymer ; Conjugated system ; Materials science ; Self-assembly ; Supramolecular chemistry ; Nanotechnology ; Supramolecular polymers ; Carbon nanotube ; Chemistry ; Organic chemistry ; Computer science ; Molecule Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis
Authors: Raquel Peñaranda-Navarro | Maria Collados-Salmeron | Elena Carrilero-Flores | Adrián Saura-Sanmartín
Source: Chemistry - A European Journal (review, 2025-03-11)
Field: Chemistry — Organic Chemistry

Molecular Release by the Rotaxane and Pseudorotaxane Approach The controlled release of target molecules is a relevant application in several areas, such as medicine, fragrance chemistry and catalysis. Systems which pursue this implementation require a fine-tune of the start and rate of the release, among other properties. In this scenario, rotaxane- and pseudorotaxane-based systems are postulated as ideal scaffolds to accomplish a precise cargo release, due to the special features provided by the intertwined arrangement. This short review covers advances towards the controlled release of different molecules using rotaxane- and pseudorotaxane-based systems, both in solution and in the solid state. Rotaxane ; Chemistry ; Molecule ; Nanotechnology ; Molecular machine ; Controlled release ; Combinatorial chemistry ; Supramolecular chemistry ; Materials science ; Organic chemistry Supramolecular Chemistry and Complexes ; Chemical Synthesis and Analysis ; DNA and Nucleic Acid Chemistry
Authors: Jibin Sivanarayanan | Kavya Vinod | Anitta Benoy | Mahesh Hariharan
Source: Chemistry - A European Journal (article, 2025-04-16)
Field: Materials Science — Materials Chemistry

Unlocking the Room Temperature Phosphorescence through Halogen Engineering in Carbazole Dimer Room-temperature phosphorescence (RTP) in metal-free organic materials offers immense potential for advanced optoelectronic applications. However, the rational design and fine-tuning of RTP remain challenging due to the complex correlation between molecular structure and photophysical processes. Herein, we explored the impact of intersystem crossing (ISC), spin-orbit coupling (SOC), and halogen interactions to promote RTP in crystalline brominated carbazole dimer (BrCz-D). In contrast, the unsubstituted analogue, carbazole dimer (Cz-D) exhibits thermally activated delayed fluorescence (TADF) under ambient conditions. Femtosecond transient absorption (fsTA) spectroscopy measurements confirmed the population of triplet manifolds in both dimers. Bromine substitution significantly enhances spin-orbit coupling (V<sub>SOC</sub> = 14.94 cm⁻¹), enabling efficient ISC and robust RTP in BrCz-D. Enhanced RTP in crystalline BrCz-D is attributed to unique halogen interactions, including Br···Br, C···Br, and H···Br, within the crystal lattice. Such halogen interactions are negligible in the solution state, accounting for the lack of RTP under ambient conditions. The present work highlights the critical role of SOC and halogen bonding in achieving efficient RTP for designing high-performance organic phosphorescent materials through crystallochemistry. Phosphorescence ; Intersystem crossing ; Halogen ; Carbazole ; Photochemistry ; Materials science ; Ultrafast laser spectroscopy ; Halogen bond ; Fluorescence ; Chemistry ; Spectroscopy ; Organic chemistry ; Singlet state ; Excited state ; Atomic physics ; Optics Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Organic and Molecular Conductors Research
Authors: Ashutosh Sahoo | A. R. Patel | Roger A. Lalancette | Frieder Jaekle
Source: Angewandte Chemie International Edition (article, 2025-03-23)
Field: Chemistry — Organic Chemistry

B ← N Lewis Pair Fusion of <i>N</i> , <i>N</i> ‐Diaryldihydrophenazines: Effect on Structural, Electronic, and Emissive Properties Doping of polycyclic aromatic hydrocarbons (PAHs) with boron and/or nitrogen is emerging as a powerful tool to tailor the electronic structure and photophysical properties. As N-doped analogues of anthracene, N,N-dihydrophenazines play important roles as redox mediators, battery materials, luminophores, and photoredox catalysts. Although benzannulation has been used successfully as a structural constraint to control the excited state properties, fusion of the N-aryl groups to the phenazine backbone has rarely been explored. Herein, we report the first examples of dihydrophenazines, in which the N-aryl groups are fused to the phenazine backbone via B←N Lewis pair formation. This results in structural rigidification, locking the molecules in a bent conformation, while also modulating the electronic structure through molecular polarization. B─N fusion in BNPz1-BNPz3 induces a quinoid resonance structure with significant C─N(py) double bond character and reduces the antiaromatic character of the central pyrazine ring. Borylation also lowers the HOMO/LUMO (highest occupied/lowest unoccupied molecular orbital) energies and engenders bathochromic shifts in the emission. Further rigidification in the solid state gives rise to enhanced emission quantum yields, consistent with aggregation-induced emission enhancement (AIEE) observed upon water addition to solutions in tetrahydrofuran (THF). The demonstrated structural control and fine-tuning of optoelectronic properties are of great significance to potential applications as emissive materials and in photocatalysis. Bathochromic shift ; Chemistry ; Photochemistry ; HOMO/LUMO ; Phenazine ; Excited state ; Aryl ; Molecule ; Crystallography ; Fluorescence ; Alkyl ; Organic chemistry Organoboron and organosilicon chemistry ; Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds
Authors: Kwangwook Ko | David Lundberg | Valerie Lensch | Yasmeen AlFaraj | Keith E. L. Husted | Jacob P. Brutman | Alaaeddin Alsbaiee | Patrick N. Hamilton | Suong T. Nguyen | Jeremiah A. Johnson
Source: ACS Central Science (article, 2025-07-23)
Field: Materials Science — Polymers and Plastics

Cleavable Additives for Deconstructable, Recyclable Polyurethane Thermosets Polyurethane (PU) thermosets, particularly those derived from aliphatic components, are challenging to chemically deconstruct due to their permanent cross-linking. Current approaches to impart deconstructability typically rely on complete substitution of network precursors with cleavable analogs, limiting practicality. Cleavable additives (CAs) offer a potentially simple and cost-effective alternative, yet their application has been largely confined to chain-growth networks and remains unexplored in end-linked systems such as PUs. Here, we present a generalizable reverse gel-point theory that predicts the minimum CA loading required for deconstruction of end-linked networks. We validate this framework experimentally through the incorporation of two classes of silyl ether-based CAsbifunctional cleavable strands (BCSs) and trifunctional cleavable junctions (TCJs)into PU thermosets. Both additives enable selective PU dissolution at low loadings (5-12 wt %), with TCJs demonstrating enhanced efficiency. The combined use of BCSs and TCJs also allows fine-tuning of material properties. Furthermore, we show that polyol fragments generated from the deconstruction of TCJ-containing PUs can be chemically repolymerized to regenerate PU materials without loss of mechanical performance over multiple cycles. This work establishes CAs as a viable strategy for advancing PU circularity and offers a foundational framework for their broader application in end-linked polymer networks. Polyurethane ; Thermosetting polymer ; Materials science ; Polymer science ; Computer science ; Chemistry ; Composite material Polymer composites and self-healing ; Photopolymerization techniques and applications ; Epoxy Resin Curing Processes
Authors: Kamal Reddad | H. Labrim | Rachid El Bouayadi
Source: Fuel (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Predictive modeling of temperature programmed desorption (TPD) in magnesium hydride MgH2 Magnesium hydride ; Desorption ; Magnesium ; Thermal desorption spectroscopy ; Hydride ; Chemistry ; Inorganic chemistry ; Materials science ; Chemical engineering ; Hydrogen ; Physical chemistry ; Adsorption ; Organic chemistry Hydrogen Storage and Materials ; Superconductivity in MgB2 and Alloys ; Spacecraft and Cryogenic Technologies
Authors: Estefanía Fernández | Pedro J. Ramírez | Pablo G. Lustemberg | Rúben Pérez | M. V. Ganduglia-Pirovano | José A. Rodríguez
Source: Angewandte Chemie International Edition (article, 2025-07-24)
Field: Materials Science — Materials Chemistry

Engineering PdAu/CeO <sub>2</sub> Alloy/Oxide Interfaces for Selective Methane‐to‐Methanol Conversion with Water The direct conversion of methane-to-methanol remains a critical challenge in methane valorization. In this study, we unveil the crucial role of PdAu/CeO<sub>2</sub> catalysts in enabling selective methane transformation under mild conditions, using only water as the sole oxidant. Through a combination of experimental techniques, including XPS and catalytic testing, alongside density functional theory (DFT) calculations, we demonstrate that a Pd<sub>0.3</sub>Au<sub>0.7</sub>/CeO<sub>2</sub> catalyst, which predominantly exposes isolated Pd atoms, achieves remarkable methanol selectivity (∼80%) at 500 K with a 1:1 methane-to-water ratio. While Pd/CeO<sub>2</sub> efficiently activates methane, its tendency for overreaction leads to complete methanol decomposition, thereby limiting selectivity. Alloying Pd with Au on ceria mitigates this over-reactivity, preventing methanol degradation while maintaining sufficient catalytic activity. The PdAu/CeO<sub>2</sub> composite exhibits a synergistic effect: Pd in contact with the ceria support facilitates methane activation and water dissociation, while Au fine-tunes reactivity to promote methanol formation. DFT calculations confirm that isolated Pd sites at the PdAu/CeO<sub>2</sub> interface play a key role in balancing activity and selectivity. This work underscores the importance of alloy/oxide interfaces in controlling selective methane conversion with water and offers valuable insights for designing highly efficient catalysts for methanol synthesis. Methanol ; Methane ; Catalysis ; Oxide ; Dissociation (chemistry) ; X-ray photoelectron spectroscopy ; Selectivity ; Alloy ; Chemical engineering ; Chemistry ; Reactivity (psychology) ; Materials science ; Inorganic chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Nanomaterials for catalytic reactions