jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Abdullah H. Mannaa | Esam A. Gomaa | Rania Zaky | Eslam A. Ghaith | Mahmoud N. Abd El-Hady
Source: Scientific Reports (article, 2026-04-02)
Field: Chemistry — Inorganic Chemistry

Medium controlled redox activity and coordination behavior of a triazole indolinone ligand with vanadyl lons The electrochemical behavior of 3-(2-(4-amino-5-mercapto-4 H-1,2,4-triazol-3-yl)hydrazono)indolin-2-one (H2TIS) was investigated by cyclic voltammetry at a glassy carbon electrode at 303.15 K. The redox response of H2TIS was found to be strongly medium dependent. In acidic medium (0.1 M HNO3), the anodic process is attributed to a ligand centered oxidation involving proton-coupled electron transfer, while the cathodic response corresponds to reduction of the indolin-2-one carbonyl group. In neutral medium (0.1 M KCl), the carbonyl moiety displays a quasi-reversible redox couple. Conversely, in an alkaline medium (0.1 M NaOH), only a single irreversible anodic peak is observed, which is attributed to the oxidation of the deprotonated thiolate moiety, plausibly leading to the formation of disulfide linked dimeric species. The electrochemical behavior of vanadyl ions (VO2+) was also studied in 0.1 M KCl, both in the absence and presence of H2TIS. The VO2+ system exhibits a quasi-reversible redox reaction under near-neutral conditions, while coordination with H2TIS induces potential shifts and increases the electrochemical stability of the metal center. Stoichiometric analysis based on cyclic voltammetry, Job’s method and molar ratio plots suggest formation of 1:1 and 1:2 VO2+-H2TIS complexes in solution. These findings highlight the medium-dependent redox versatility of H2TIS and the promising electrochemical properties of the VO2+ complexes. Redox ; Ligand (biochemistry) ; Triazole ; 1,2,4-Triazole ; Coordination complex ; Oxidation reduction Vanadium and Halogenation Chemistry ; Polyoxometalates: Synthesis and Applications ; Oxidative Organic Chemistry Reactions
Authors: Leen Fahoum | Alon Grinberg Dana
Source: Digital Discovery (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Automated reaction transition state search for bimolecular liquid-phase reactions using internal coordinates: a test case for neutral hydrolysis Orientation effects hinder automated TS search for bimolecular kinetics. We present a SMILES-to-TS framework using internal-coordinate heuristics, achieving up to 97% success across 91 diverse neutral hydrolysis reactions in liquid phase. Hydrolysis ; State (computer science) ; Catalysis ; Quality (philosophy) ; Kinetics ; Reaction intermediate Cyclization and Aryne Chemistry ; Machine Learning in Materials Science ; Protein Structure and Dynamics
Authors: Yabo Fu | Yubing Zhang | Congyao Wang | Jingmei Guan | Jiazi Shi | Hui Liu | Bo Lu
Source: Materials (article, 2026-03-22)
Field: Chemistry — Inorganic Chemistry

Integrating Multifunctional Hydrogen-Bonded Organic Frameworks into Intelligent Packaging: Mechanisms, Design and Challenges The transition from passive containment to active, responsive management is defining the next generation of intelligent packaging. This evolution creates a critical demand for materials that can be precisely engineered to monitor, regulate, and protect. Hydrogen-bonded organic frameworks (HOFs) have emerged as a uniquely versatile platform in this regard, owing to their synthetically tunable porosity, inherent biocompatibility, and exceptional solution processability derived from reversible supramolecular assembly. This review moves beyond cataloging applications to dissect the fundamental mechanisms by which HOFs enable smart packaging functions, including the following: (i) selective gas capture and atmosphere tailoring via molecular recognition within designed pores; (ii) high-sensitivity optical and electrochemical sensing for real-time quality and safety signaling; and (iii) stimuli-responsive release of active agents (e.g., antimicrobials). We further explore the frontier of integrating HOFs as functional fillers or coatings within polymeric matrices, a key step toward practical devices. Despite challenges such as structural stability and maintaining permanent porosity due to relatively weak hydrogen bonds, this work aims to provide a design blueprint for advancing HOFs from laboratory curiosities to core components of sustainable, multifunctional packaging systems. Blueprint ; Reuse ; Metal-organic framework ; Key (lock) ; Active packaging ; Work (physics) Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Hydrogels: synthesis, properties, applications
Authors: Yaohui Xu | Quanhui Hou | Liangjuan Gao | Zhu Ding
Source: Molecules (article, 2026-04-09)
Field: Materials Science — Materials Chemistry

Template-Free Morphology Engineering of CeO2 for Dye-Wastewater Purification: From Porous Architectures to Adsorption-Assisted Photocatalytic Removal Cerium dioxide (CeO2) has emerged as a structurally versatile oxide for dye-wastewater purification because its architecture, porosity, and surface accessibility can be tuned over a wide range while maintaining good chemical stability and environmental compatibility. Recent studies show that template-free or low-template routes can generate porous, mesoporous, multilayered, and flower-like CeO2 architectures with rapid dye uptake and, in some systems, adsorption-assisted photocatalytic removal. However, CeO2-based dye removal has often been discussed either within broad surveys of environmental applications or from composition-centered viewpoints, whereas the more fundamental question is how synthesis route controls architecture formation and how architecture, in turn, governs adsorption and subsequent removal behavior. This mini-review addresses that question from a morphology-centered perspective. It first examines template-free and low-template routes for constructing structured CeO2, then discusses how porosity, hierarchical assembly, and surface accessibility regulate adsorption kinetics and equilibrium capacity in dye-containing aqueous systems. It further considers adsorption-assisted photocatalytic removal and argues that dark adsorption should be regarded as the structural first step rather than a secondary contribution. On this basis, the review shows that rare-earth doping in these systems is most usefully understood as a secondary tuning strategy that refines an already favorable host architecture by modifying surface interaction, optical response, or reactive-species generation. Overall, the available evidence indicates that CeO2-based dye-wastewater purification is most meaningfully interpreted through a route–architecture–function framework in which morphology defines the host, adsorption organizes the local reaction environment, and doping serves mainly as structure-assisted tuning. This perspective shifts the design logic of CeO2 from empirical performance optimization toward rational structure-directed construction of integrated removal platforms. Photocatalysis ; Adsorption ; Rational design ; Aqueous solution ; Porosity ; Oxide ; Doping ; Porous medium Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques ; Adsorption and biosorption for pollutant removal
Authors: Rajbeer Singh | Sohini Dixit | Shainda Laeeq | Ujjawal Kumar Bhagat | Amit K. Chaturvedi | Anita Singh | Anoop Kumar Panday | Devdutt Chaturvedi
Source: Discover Chemistry. (article, 2026-02-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis, DFT, topological, ADMET, and molecular docking studies of aryl substituted bis(6-amino uracil 5-yl)methane with promising anti-inflammatory activity The development of multifunctional heterocycles combining optoelectronic and biological potential is of significant interest in modern materials and medicinal chemistry. In this study, an aryl substituted bis-aminouracil derivative 5,5-((2-bromophenyl)methylene) bis(6-amino-1,3-dimethylpyrimidine-2,4-dione) (BBDP) was synthesized under mild, green conditions and comprehensively analysed by DFT, ADMET, and molecular docking approaches. Frontier molecular orbital analysis revealed a HOMO–LUMO energy gap of 4.8768 eV, reflecting favourable thermodynamic stability and reactivity, supported by global reactivity descriptors such as ionization potential (5.8668 eV), electron affinity (0.9900 eV), and electrophilicity index (2.4101 eV). Excited-state investigations demonstrated efficient intramolecular charge transfer, while topological analyses (RDG, ELF, LOL) highlighted pronounced electronic delocalization. Notably, the compound exhibited 4.32 times increase in dipole moment, 9.95 times rise in mean polarizability, and a 16.44 times enhancement in first-order hyperpolarizability compared with urea, confirming its strong NLO response. ADMET predictions supported drug-likeness, and molecular docking against cyclooxygenase-2 (6COX) showed excellent binding affinity (-8.7 kcal/mol), stabilized by multiple hydrogen bonds, halogen interactions, and hydrophobic contacts. Collectively, these findings establish the compound as an electronically versatile, biologically promising as anti-inflammatory, and environmentally benign heterocyclic scaffold with potential dual applications in optoelectronic devices and therapeutic development. Ionization energy ; Hyperpolarizability ; Molecular orbital ; Aryl ; Intramolecular force ; Electron affinity (data page) ; HOMO/LUMO ; Docking (animal) ; Electrophile Nonlinear Optical Materials Research ; Synthesis and Properties of Aromatic Compounds ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Xiaolu Yu | Jie Cheng | Bin Li | Kun Zhang | Bowen Zhang | Wanpeng Zhou | Maofeng Zhang | Peng Wang | Shenglin Xiong | Chuanliang Wei
Source: Nanoscale Horizons (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Advances of MXene/liquid metal composites for next-generation rechargeable batteries MXene, a two-dimensional (2D) material known for its high electrical conductivity, abundant surface functional groups, various types, and tunable morphology, has emerged as a promising material for widespread applications. Liquid metal (LM), characterized by its fluidic nature, excellent thermal/electrical conductivity, and self-healing properties, has also attracted significant interest from the scientific community. Recently, the integration of MXene with LM has gained great attention in rechargeable batteries due to its ability to overcome challenges such as volume expansion of electrode materials, dendrite formation, and interface instability. The synergistic combination of MXene and LM has shown some special properties in promoting the electrochemical performance of batteries, particularly in lithium-ion, lithium-metal, and zinc-ion batteries. These MXene/LM composites can serve as high-performance anodes, versatile interface layers, or flexible current collectors, contributing to improved battery efficiency, stability, safety, and cycling life. This review offers an in-depth analysis of the latest developments in MXene/LM composites for the first time, highlighting their applications in the field of next-generation high-energy-density rechargeable batteries. Furthermore, this review explores the future prospects and potential avenues for research in this rapidly evolving domain. Battery (electricity) ; Electrode ; Interface (matter) ; Current (fluid) ; Fluidics ; Volume expansion MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; 2D Materials and Applications
Authors: Nagajothy S | Manibharathi M | K KAVIYA | Isaiyarasi. E | Nandhini K.
Source: GSC Biological and Pharmaceutical Sciences (article, 2026-03-02)
Field: Chemistry — Organic Chemistry

Comprehensive Review on Solvent-Free Multicomponent Strategies for Sustainable Synthesis of Heterocyclic Schiff Bases A successful and environmentally friendly method in contemporary organic chemistry is the solvent-free multi-component reaction (MCR) for synthesizing heterocyclic Schiff bases. This method simplifies synthesis processes, improves atom economy, and uses less solvent, all of which are components of green chemistry. High functional variety and operational convenience are provided by multi-component reactions, which allow the quick synthesis of complex heterocyclic frameworks from simple precursors in a one-pot process. In addition to lowering reaction time and energy consumption, solvent-free conditions increase product yield and purity. Heterocyclic Schiff bases synthesized through this route exhibit a wide range of applications, including anti-microbial, anti-cancer, anti-oxidant and catalytic properties. This review highlights recent advancement, challenges and opportunities in solvent – free MCRs for the sustainable synthesis of heterocyclic Schiff bases, emphasizing their growing significance in pharmaceutical and material sciences. Yield (engineering) ; Catalysis ; Environmentally friendly ; Green chemistry ; Atom economy ; Chemical synthesis ; Organic synthesis Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity ; Synthesis of Tetrazole Derivatives
Authors: Jyoti | Priti Singh
Source: Journal of Applied Polymer Science (article, 2026-01-23)
Field: Materials Science — Polymers and Plastics

Fully Bio‐Based Dynamic Polyester Networks With Intrinsic Reprocessability, Self‐Healing, and Mechanical Durability ABSTRACT Fully bio‐based dynamic polyester covalent adaptable networks were synthesized through catalyst‐free transesterification of carbohydrate‐derived monomers, enabling a sustainable and repairable polymer platform. FTIR and swelling analyses confirm clean network formation and solvent‐resistant cross‐linking, while DMTA and DSC establish that the materials are amorphous with well‐defined thermal transitions and composition‐dependent cross‐link densities. The materials retain adequate ≥ 93% elongation and ≥ 97% tensile strength after reprocessing. The networks exhibit characteristic viscoelasticity, temperature‐responsive stress relaxation, and moderate activation energies associated with β‐hydroxy ester exchange. Mechanical testing demonstrates excellent resilience, with reprocessed and healed samples retaining nearly all their original tensile and thermomechanical properties. Thermogravimetric analysis confirms that the networks remain thermally stable well above the service temperature. The materials can be repeatedly reshaped, welded into seamless interfaces, autonomously healed after damage, and consistently support significant mechanical loads, underscoring their structural integrity. Collectively, these results highlight the potential of DPC‐n polyesters as recyclable, reprocessable, and self‐healing materials designed to meet the demands of durable and sustainable polymer applications. Polyester ; Thermogravimetric analysis ; Ultimate tensile strength ; Dynamic mechanical analysis ; Polymer ; Durability ; Amorphous solid ; Tensile testing Polymer composites and self-healing ; Carbon dioxide utilization in catalysis ; Hydrogels: synthesis, properties, applications
Authors: Douglas Soares Oliveira
Source: Brazilian Journal of Physics (article, 2026-02-06)
Field: Materials Science — Materials Chemistry

Design and Validation of an Angular Dependent Interatomic Potential for Nickel Classical interatomic potentials for Nickel are essential for large-scale atomistic simulations, yet many existing models suffer from thermal-inconsistency biases by mixing zero-Kelvin predictions with finite-temperature experimental data. To address this, a new angular-dependent potential for elemental Nickel was developed and validated, parameterized using a comprehensive first-principles Density Functional Theory reference dataset. The dataset included diverse ground-state, strained, high-temperature, surface, and defect configurations. Optimized via force-matching, the potential shows high fidelity to the Density Functional Theory training data. Its performance was benchmarked against experimental data and three other representative interatomic potentials, demonstrating excellent agreement for the lattice constant, bulk modulus, longitudinal elastic constants, and phonon dispersion relations. While it shows strong agreement for most properties, deviations were observed in the shear elastic constant, intrinsic stacking-fault energy, and vacancy energetics. This angular-dependent potential offers a robust alternative at an intermediate computational cost, suitable for large-scale simulations where lattice dynamics and equilibrium bulk properties are critical. Interatomic potential ; Nickel ; Lattice (music) ; Density functional theory ; Parameterized complexity ; Molecular dynamics ; Phonon Machine Learning in Materials Science ; Microstructure and mechanical properties ; Boron and Carbon Nanomaterials Research
Authors: Wenwen Jin | Pengtao Mi | Li Tao
Source: Journal of Materials Chemistry C (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Mixed-dimensional gallium oxide/two-dimensional material heterostructures for advanced electronics and optoelectronics This review presents an overview of heterostructures integrating gallium oxide with 2D materials in the fields of logic functional transistors, ultraviolet photodetectors, flexible electronics, optoelectronic synapses, and memory devices. Heterojunction ; Gallium oxide ; Gallium ; Ultraviolet ; Electronics ; Oxide Ga2O3 and related materials ; Nanowire Synthesis and Applications ; ZnO doping and properties
Authors: Mengning Xu | Bowen Li | Zhaojia Dong | Pavlo O. Dral | Tong Zhu | Hongming Chen
Source: ChemRxiv (article, 2026-02-04)
Field: Materials Science — Materials Chemistry

SOT-RM: An equivariant shortcut and optimal transportation-based flow model for exploring chemical reaction mechanisms Accurately modeling three-dimensional reaction mechanisms has been a grand challenge in computational chemistry. Here we introduce SOT-RM (Shortcut and Optimal Transportation-based flow model for Reaction Mechanisms), a unified generative framework that integrates novel network architectures for fast and accurately predicting static transition state (TS) and dynamic reaction-path generation. The framework overcomes the integration error of conventional flow models and optimizes the mapping between noise and molecular geometry, enabling high-fidelity mechanistic predictions with unprecedented efficiency. On the Transition1x benchmark, SOT-RM achieves state-of-the-art accuracy, predicting TS geometries within 0.076 Å RMSD and energies within 1.45 kcal/mol of DFT reference by selecting the prediction with lowest energy among 4 predictions. Notably, 79.5% of predicted transition states exhibit the correct single imaginary frequency. Beyond geometries and energies, SOT-RM captures electronic redistribution along reaction coordinates with a bond-order error of only 0.039. Inference requires just ~0.06 s per reaction-nearly three orders of magnitude faster than DFT. By enabling rapid, accurate, and holistic modeling of reaction mechanisms, from geometry and energy to electronic evolution, SOT-RM serves as an efficient platform for mechanistic exploration of chemical reactions, bridging the gap between static quantum chemistry and dynamic reaction process. Inference ; Bridging (networking) ; Flow (mathematics) ; Reaction coordinate ; Chemical reaction ; Potential energy surface ; Potential energy ; Transition state ; State (computer science) Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Quantum many-body systems
Authors: Faisal Aburub | Q. Abdullah | Suleiman Ibrahim Mohammad | Asokan Vasudevan | Shirin Shomurotova | M. M. Rekha | Anupam Agarwal | Abhayveer Singh | Renu Sharma | Arsham Banimadadi
Source: Scientific Reports (article, 2026-02-07)
Field: Materials Science — Materials Chemistry

Crumpled Ti₃C₂Tₓ MXene electrodes with tunable surface chemistry for high-performance and selective electrochemical biosensing Crumpled Ti₃C₂Tₓ MXene-modified glassy carbon electrodes (GCEs) were engineered and analyzed to elucidate how surface chemistry and nanoscale morphology jointly govern selective biomolecule detection. The study integrates experimental electrochemical measurements and COMSOL Multiphysics modeling to decode charge-transfer and adsorption mechanisms for ascorbic acid (AA), dopamine (DA), uric acid (UA), and acetaminophen (ACA). The optimized crumpled MXene (10 nm amplitude, 10 nm layer thickness) exhibited superior sensitivity (0.77–0.82 µA µM⁻¹) and detection limits of 0.6–0.9 µM across 10–200 µM concentration ranges. High surface area (150 m² g⁻¹) and abundant –OH/–O terminations promoted π–π stacking and hydrogen bonding, enhancing analyte adsorption and electron transfer. Computational modeling, coupling Nernst–Planck and Butler–Volmer kinetics, predicted diffusion coefficients (1.2 × 10⁻⁵ cm² s⁻¹) and steady-state response times (1.47–2.38 s) that closely matched experimental results. Competitive adsorption caused only 5–8% sensitivity loss in multicomponent systems, while selectivity tests demonstrated < 2.5% current variation in the presence of interferents such as glucose or citric acid. These findings reveal a synergistic interplay between MXene surface functionality and crumpled morphology, offering a predictive framework for designing robust, high-performance electrochemical biosensors suitable for complex biological and food matrices. Ascorbic acid ; Biosensor ; Biomolecule ; Stacking ; Adsorption ; Electrode ; Electrochemistry ; Analyte MXene and MAX Phase Materials ; Electrochemical sensors and biosensors ; Advanced biosensing and bioanalysis techniques
Authors: Siyu Wang | Yahui Li | Tao Zhou | Panagiotis Tsiakaras
Source: Sensors (article, 2026-03-30)
Field: Materials Science — Materials Chemistry

Investigating the Effect of Active Site Density in Transition Metal-Doped Graphene on CO Gas Sensing Performance: A DFT Study Developing sensitive and reversible CO sensors requires precise control of material-analyte interactions. Using DFT, we investigate CO sensing on bimetallic (Fe, Pt) anchored on N-doped graphene (TM<sub>2</sub>-N<sub>4</sub>-C), focusing on active-site density effects. Three densities are considered: low (12.7 Å), medium (8.5 Å), and high (4.2 Å). FePt-N<sub>4</sub>-C band gaps exhibit non-monotonic tuning, approaching metallicity at high density. CO chemisorbs on Fe sites, but physisorbs on Pt sites. FePt exhibits stronger synergistic adsorption than homonuclear counterparts. While adsorption generally strengthens with density, spin-polarized calculations qualitatively reorder this trend via spin delocalization. High temperatures drastically improve recovery; low-density FePt-N<sub>4</sub>-C reaches 65 s at 498 K. Three design principles emerge: low-density heteronuclear systems for reversible sensing, medium-density high-spin states for ultra-sensitive capture, and high-density configurations for work function sensors. This work establishes active site density as a key electronic and kinetic knob for graphene-based CO sensors. Homonuclear molecule ; Bimetallic strip ; Graphene ; Heteronuclear molecule ; Work function ; Density functional theory ; Transition metal ; Work (physics) Graphene research and applications ; Gas Sensing Nanomaterials and Sensors ; 2D Materials and Applications