jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Apakorn Kengkanna | Yuta Kikuchi | Takashi Niwa | Masahito Ohue
Source: Communications Chemistry (article, 2025-10-23)
Field: Materials Science — Materials Chemistry

Reaction-conditioned generative model for catalyst design and optimization with CatDRX Designing effective catalysts is a key process for optimizing catalytic reactions to reduce time and waste during scale-up. Recently proposed approaches, including generative models, show promise in identifying new catalysts. However, they are mostly developed for specific reaction classes and predefined fragment categories without considering reaction components, limiting the exploration of novel catalysts across reaction space. Here, we present CatDRX, a catalyst discovery framework powered by a reaction-conditioned variational autoencoder generative model for generating catalysts and predicting their catalytic performance. The model is pre-trained on a broad reaction database and fine-tuned for downstream reactions. Our approach achieves competitive performance in both yield and related catalytic activity prediction. Additionally, it enables effective generation of potential catalysts given reaction conditions by integrating optimization toward desired properties and validation based on reaction mechanisms and chemical knowledge, as demonstrated in various case studies. This work helps facilitate and advance catalyst design and discovery for chemical and pharmaceutical industries. Catalysis ; Autoencoder ; Process (computing) ; Generative model ; Work (physics) ; Limiting ; Yield (engineering) Machine Learning in Materials Science ; Asymmetric Hydrogenation and Catalysis ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Tarun Kumar Bharati
Source: International Journal of Advanced Chemistry Research (article, 2025-06-01)
Field: Materials Science — Materials Chemistry

Electronic band alignment and charge storage capacity in organic semiconductor-MXene (Perylene-Ti₃C₂Tx) heterostructures through a theoretical study Organic semiconductor-MXene heterostructures have emerged as versatile materials for energy storage and optoelectronic applications because of their tunable band alignment, high surface area, and superior charge transport properties. Among these, perylene-based organic semiconductors integrated with titanium carbide MXenes (Ti₃C₂Tx, where Tx represents surface groups -O, -OH, and -F) show particular promise, owing to their stable interfaces that promote efficient charge separation and storage. This work presents a theoretical study of the electronic band alignment and charge storage capacity of perylene-Ti₃C₂Tx heterostructures using density functional theory (DFT) and electronic structure analysis. The results reveal a type-II band alignment, with the perylene conduction band minimum aligned favorably with the MXene Fermi level, enabling efficient electron transfer. Surface functionalization strongly affects band bending, interface dipole formation, and electronic coupling. Oxygen-terminated Ti₃C₂Tx provides the most favorable conditions for charge transfer, whereas fluorine terminations suppress conductivity through electron localization. Projected density of states (PDOS) analysis confirms strong hybridization between perylene π orbitals and Ti-d states, enhancing interfacial communication. Charge density difference maps further show significant redistribution, indicating improved charge storage relative to pristine perylene or Ti₃C₂Tx. Capacitance values estimated from the density of states near the Fermi level suggest that perylene-Ti₃C₂Tx heterostructures could function as high-performance electrodes for supercapacitors and hybrid storage systems. Overall, the findings emphasize the importance of surface terminations and molecular orientation in designing optimized organic semiconductor-MXene heterostructures for future technologies. Heterojunction ; Fermi level ; Density functional theory ; Work function ; Organic semiconductor ; MXenes ; Wide-bandgap semiconductor ; Band gap ; Dipole ; Charge density MXene and MAX Phase Materials ; 2D Materials and Applications ; Graphene research and applications
Authors: Deageon Kim
Source: Journal of Information Systems Engineering & Management (article, 2025-01-15)
Field: Materials Science — Materials Chemistry

Management of Construction, Stability, and Performance in Solar-Powered Metal Halide Photo-Catalysis Systems The formation of harmless to the ecosystem, monetarily reasonable, and chemically efficient cycles is the present key chemistry challenge. Presently, semiconductor heterogeneous photocatalysis is utilized in many cycles that affect society, from those that produce hydrogen and convert CO2 to those that transform natural unrefined substances into compounds with added esteem. Metal halide perovskites have recently emerged as a possible inspirational class of unassuming and simple to create photocatalytic semiconductors, despite their precariously abruptly supported gem structure. However, up until now, their widespread use has been required. We examine the challenges MHP-based photocatalysis encounters in this Review and emphasize the numerous frameworks being employed to create circumstances that are both favourable and stable for photocatalytic reaction. For hydrogen development responses, we explicitly talk about the utilization of (1) halogen corrosive arrangements (HX; X = I or Br), (2) extremely low-extremity solvents for natural changes and CO2 photograph decrease, and (3) the embodiment of perovskites for CO2 decrease and water parting. The means used to make innately stable photocatalytic materials are additionally definite, eliminating the interest for uncommon conditions. We close by introducing possibly alluring open doors and approaches for metal halide perovskite-based photocatalysis research going ahead, with every innovation offering particular arrangements of benefits and challenges. Halide ; Catalysis ; Materials science ; Metal ; Nanotechnology ; Chemical engineering ; Engineering physics ; Chemistry ; Inorganic chemistry ; Engineering ; Metallurgy ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions
Authors: Taha Hemaida | Ahmed Abdel-Rahim Mohamed El-Seady | El‐Sayed M. El‐Rabaie | A. El-Adawy
Source: Scientific Journal of Faculty of Science, Menoufia University. (article, 2025-08-01)
Field: Materials Science — Materials Chemistry

Recent Advances in Borate-Based Glass Nanocomposites: Structural, Dielectric, and Radiation Shielding Properties Borate-based glass nanocomposites have gained significant attention in recent years due to their unique structural, dielectric, and radiation shielding properties.These materials exhibit excellent thermal stability, tunable optical characteristics, and enhanced mechanical strength, making them suitable for applications in optoelectronics, solid-state batteries, and radiation protection.This comprehensive review provides an in-depth analysis of recent advancements in borate-based glass nanocomposites, with a particular focus on three key aspects: (1) structural modifications induced by different compositional changes, (2) dielectric behavior and their dependence on glass network formers and modifiers, and (3) their effectiveness as radiation shielding materials.The influence of dopants, such as transition metals (e.g., Cu, Fe, Co) and rare-earth elements (e.g., Ce, Eu, Gd), on the optical, electrical, and mechanical properties of these glasses is systematically discussed.These dopants play a crucial role in modifying the glass network, enhancing ionic conductivity, and improving radiation attenuation performance.The influence of dopants, such as transition metals and rare-earth elements, on the physical and chemical properties of these glasses is discussed.Additionally, the role of nanostructuring in improving radiation attenuation is explored, along with future prospects for these advanced materials. Radiation shielding ; Materials science ; Electromagnetic shielding ; Boron ; Composite material ; Dielectric ; Nanocomposite ; Radiation ; Borate glass ; Optics ; Optoelectronics ; Nuclear physics ; Doping ; Physics Radiation Shielding Materials Analysis ; Polymer Nanocomposite Synthesis and Irradiation ; Polymer Nanocomposites and Properties
Authors: Safaa Eldin H. Etaiw | Ibrahim A. Salem | Mona A. Darweesh | Alaa Tawfik
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Nanoscale supramolecular complex made of copper cyanide and a phenanthroline ligand inlaid with titanium oxide nanoparticles as effective catalysts and sensors Utilizing ultrasonic vibrations, the nano-supramolecular complex [(phen)<sub>3</sub>Cu<sub>2</sub>(CN)<sub>3</sub> (H<sub>2</sub>O)<sub>5</sub>] (NSC1) was obtained. NSC1 was inlaid with nano-titanium oxide to create composite (TiO<sub>2</sub>/NSC1) nanoparticles using ultrasonic waves. ICP, XRPD, SEM, TEM, TGA, and other spectroscopic methods were applied to characterize the composite. Both NSC1 and TiO<sub>2</sub>/NSC1 function as heterogeneous catalysts against methylene blue (MB) and brilliant green (BG) dyes, which were assessed and compared. When H<sub>2</sub>O<sub>2</sub> is present, it has an effective capacity to degrade (MB) and (BG) dyes. However, the nanocomposite exhibits exceptional degradation efficiency using UV or ultrasonic waves under a variety of conditions. To clarify the mechanisms of mineralization, scavenger techniques, the terephthalic acid disodium salt photoluminescence technique and spectrophotometric titration were used. The TiO<sub>2</sub>/NSC1 nanocomposite's photoluminescence property was analyzed and estimated. So, the composite can ability to operate as a highly efficient selective luminous sensor, which showed outstanding detection and highly effective quenching of the nanocomposite's photofluorescence towards nitrobenzene, Na<sup>+</sup>, and Mn<sup>2+</sup> ions. Photoluminescence ; Terephthalic acid ; Nanocomposite ; Oleylamine ; Phenanthroline ; Nanoparticle ; Rutile ; Catalysis ; Titanium oxide Porphyrin and Phthalocyanine Chemistry ; Metal-Organic Frameworks: Synthesis and Applications ; Chemical Synthesis and Reactions
Authors: G. Zhao | Qi Ou | Zifeng Zhao | Shangqian Chen | Haitao Lin | Xiaohong Ji | Zhen Wang | Hongshuai Wang | Hengxing Cai | Lirong Wu | S.C. Lu | Fan Yang | Zhifeng Gao | Zheng Cheng
Source: ChemRxiv (preprint, 2025-01-28)
Field: Materials Science — Materials Chemistry

OCNet: A Domain Knowledge-Enhanced General Moleculer Representation Framework for Optoelectronic and Charge-transport Materials The characterization of material properties plays a crucial role in revealing the structure-property relationship and optimizing device performance. Organic optoelectronic and transporting materials, widely used in various fields, face challenges in experimental property characterization not only due to their high cost but also the requirement of multidisciplinary knowledge. To address this problem, we introduce OCNet, a domain knowledge-enhanced representation learning framework, with which the efficient and accurate virtual characterization is made possible. Based on the SE(3) transformer architecture and a self-constructed large-scale conjugated molecular database with millions of structures and properties, OCNet realizes general molecular and bimolecular representation and supports the integration of domain knowledge features. In multiple optoelectronic property prediction tasks, OCNet shows a significant improvement in accuracy compared to previously reported models. It also constructs a DFT accuracy database for the transfer integrals of thin-film materials and renders the general prediction of such properties possible. With its user-friendly interface, OCNet can serve as an effective virtual characterization tool, facilitating the development of optoelectronic devices and other functional material research. Representation (politics) ; Charge (physics) ; Domain (mathematical analysis) ; Optoelectronics ; Materials science ; Nanotechnology ; Computer science ; Physics ; Mathematics ; Political science Machine Learning in Materials Science
Authors: Yujia Gao | Wenxia Xu | Hongdong Li | Jingqi Chi | Jianping Lai | Lei Wang
Source: Chemical Science (article, 2025-12-22)
Field: Chemistry — Organic Chemistry

Rational design of solvent-free microwave nano-architectonics for the preparation of strongly coupled sub-nanometer interface materials: mechanisms, structures, and electrocatalytic applications Subnanometer materials, as an ideal platform for constructing strongly coupled interfaces at the atomic/cluster scale, are at the core of advancing efficient energy conversion technologies due to their ultimate atomic utilization efficiency, quantum confinement effects, and high specific surface area. The strongly coupled sub-nano interfacial structures developed based on such materials can simultaneously enhance the activity, selectivity, and durability of catalysts, holding the potential to overcome the limitations of traditional nanocatalysts in terms of atomic utilization and catalytic performance. However, the controllable synthesis of these materials remains challenging, constrained by the heavy reliance of traditional solvothermal methods on solvents, their high environmental footprint, and slow thermodynamic processes, making it difficult to capture metastable subnanometer structures. To address the controllable preparation of these materials, solvent-free microwave synthesis has emerged. This technique leverages the selective absorption of microwave energy by polar functional groups to generate transient high temperatures and ultrafast kinetics under solvent-free conditions, bypassing traditional thermodynamic limitations and providing a novel pathway for the precise synthesis of metastable subnanometer structures. This article systematically elaborates on the synthesis principles, research progress, and application prospects of such materials, aiming to provide theoretical support for the further development and industrialization of high-performance subnano catalytic materials. Rational design ; Microwave ; Nanomaterial-based catalyst ; Catalysis ; Interface (matter) ; Metastability ; Energy transformation Microwave-Assisted Synthesis and Applications ; Nanomaterials for catalytic reactions ; Magnetic Properties and Synthesis of Ferrites
Authors: Canghao Xu | Lin Gao | Yujie Peng | Changjian Liu | Zheng Ding | Junsheng Yu
Source: Aggregate (article, 2025-08-05)
Field: Materials Science — Polymers and Plastics

Ionic‐Electronic Coupling Modulation Induced by Nanofibrous Phase Separation for Synaptic Organic Electrochemical Transistors ABSTRACT Organic electrochemical transistors (OECTs) represent a promising platform for neuromorphic computing, owing to their unique ability to achieve non‐volatile memory under low‐voltage operation. The achievement of biologically relevant synaptic functionalities within OECTs remains challenging due to uncontrolled ionic‐electronic coupling, limited device stability, and fabrication complexity. Herein, we report synaptic OECTs based on polymer blends of the ion‐permeable semiconductor (Pg2T‐T) and the ion‐blocking polymers (PMMA, PS), which are designed to modulate ionic diffusion within the transistor channel. Morphological and electrochemical characterizations demonstrate that the incorporation of these blocking polymers induces nanofibrous phase separation, resulting in continuous Pg2T‐T nanofibers that facilitate electronic transport, interspersed with PMMA‐rich domains serving as physical barriers to ion migration. Based on the systematic evaluation of OECT transistor and synapse performances, we identified an optimal Pg2T‐T to PMMA composition ratio of 1:2, which yields significantly enhanced synaptic behaviors, including excitatory postsynaptic current (EPSC), tunable paired‐pulse facilitation and depression (PPF/PPD), as well as stable long‐term potentiation and depression (LTP/LTD) across multiple writing/erasing cycles. Moreover, by integrating the device into a neuromorphic system based on the Fashion‐MNIST dataset, achieving a classification accuracy of 80.41%, which surpassed the ideal synapse baseline, attributed to the beneficial stochasticity of physical weight updates. These results highlight a scalable material strategy for high‐robust synaptic emulation in OECTs, offering a promising foundation for future bioinspired neuromorphic hardware. Electrochemistry ; Modulation (music) ; Materials science ; Ionic bonding ; Coupling (piping) ; Phase (matter) ; Chemical engineering ; Electrode ; Chemistry ; Composite material ; Ion ; Organic chemistry ; Physical chemistry ; Physics Conducting polymers and applications ; Advanced Memory and Neural Computing ; Advanced Sensor and Energy Harvesting Materials
Authors: I. Makyeyeva | Olha Kyslova
Source: TECHNICAL SCIENCES AND TECHNOLOGIES (article, 2025-10-15)
Field: Materials Science — Materials Chemistry

Influence of electrochemically synthesized mixture Cu/Cu2O/CuO on the destruction of polyethylene film Photocatalytic degradation of polymeric materials in the presence of oxide material additives is a promising direction to reduce environmental pollution. The electrochemically synthesized composition consisting of Cu/Cu2O/CuO microparticles is chemically stable. Тhe ability to regulate the electrolysis conditions allows to vary its phase composition and crystal structure. The study of the mixture influence on the rate of polyethylene film degradation under the sunlight irradiation by express method showed that the best results were demonstrated by samples with a mixture content of 3% under conditions of mechanical mixing and prolonged irradiation. The results obtained indicate the possibility of the Cu/Cu2O/CuO composition using as a photocatalyst to accelerate the degradation of polyolefin materials under the influence of sunlight. It was established that the efficiency of the photocatalyst is significantly affected by the conditions of its introduction into the polymeric material, the intensity of mixing, the concentration of the active phase, and the duration of irradiation. The Cu/Cu2O/CuO heterosystem has a number of advantages when used as a photocatalyst, namely: low toxicity, environmental safety, activation by visible light radiation, low cost and easy availability. Further research is aimed at optimizing the synthesis conditions of the mixture, improving the methods of its introduction into polymer substrates and studying the mechanism of photogenerated processes that accompany the polyethylene film destruction. In addition, it is relevant to study the long-term stability of the catalyst, the prospects for its reuse and the photodegradation products impact on the environment. Polyolefin ; Photodegradation ; Polyethylene ; Degradation (telecommunications) ; Photocatalysis ; Polymer ; Electrolysis ; Mixing (physics) Copper-based nanomaterials and applications ; TiO2 Photocatalysis and Solar Cells ; Advanced Materials and Semiconductor Technologies
Authors: Xing Huang | Mengyao Gao | Dessie Ashagrie Tafere | Shaoyu Wang | Luthfiyyah Annisa Nur Azizah | Yanling Yang
Source: RSC Sustainability (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Waste-derived green N-doped materials: mechanistic insights, synthesis, and comprehensive evaluation Nitrogen (N)-doped materials derived from biomass hold great promise for energy storage, gas adsorption, catalysis, and water treatment, offering an effective strategy for waste valorization. Doping ; Environmental science ; Materials science ; Biochemical engineering ; Waste management ; Engineering ; Optoelectronics Chemical Synthesis and Reactions ; Metal-Organic Frameworks: Synthesis and Applications ; Nanomaterials for catalytic reactions
Authors: Kamel Landolsi | Fraj Echouchene | Necmi Dege | Iskander Tlili | Abdullah Bajahzar | Hafedh Belmabrouk
Source: Research Square (preprint, 2025-10-31)
Field: Chemistry — Organic Chemistry

Taguchi Method for the General, Gentle, and Efficient Synthesis of Hexamethylphosphotriamide Nickel(II) Complexes with Weakly Coordinated Anions: Crystal Structure of the Tetravalent [Ni(HMPA)4][BArF24]2 Crystal structure ; Nickel ; Homoleptic ; Taguchi methods ; Salt (chemistry) ; Allylic rearrangement ; Infrared spectroscopy Phosphorus compounds and reactions ; Synthesis and characterization of novel inorganic/organometallic compounds ; Asymmetric Hydrogenation and Catalysis
Authors: Yara I. Soltan | Fares Almomani | Mustafa S. Nasser | Asghari Bano
Source: International Journal of Energy Research (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Surface Modification of Biochar for Electrochemical Energy Storage: Focused Mini Review on Supercapacitors and Batteries This brief review explores the synthesis, functionalization, and deployment of biochar as an electrode material for electrochemical energy storage, particularly in relation to supercapacitors and lithium‐ion batteries (LIBs). Biochar, generated via the pyrolysis of diverse biomass feedstocks, offers tunable porosity, surface chemistry, and conductivity; however, electrochemical performance is limited by structural heterogeneity and insufficient activity. In order to mitigate these issues, the review analyzes significant functionalization techniques—including chemical activation (e.g., KOH), heteroatom doping (nitrogen [N], sulfur [S], and phosphorus [P]), metal impregnation, and plasma‐assisted modification—that improve surface area, redox activity, and charge transport. Characterization techniques such as scanning electron microscopy (SEM), X‐ray diffraction (XRD), Raman spectroscopy, and electrochemical evaluations (cyclic voltammetry [CV], galvanostatic charge–discharge [GCD], electrochemical impedance spectroscopy [EIS]) are investigated to establish relationships between structure and performance. Functionalized biochar has exhibited specific capacitance values surpassing 377 F/g and energy densities reaching 54 Wh/kg in supercapacitors, while biochar‐based battery anodes have attained capacities up to 1483 mAh/g with significant coulombic efficiency. The review concludes by delineating prospective research trajectories, including biochar/MXene hybrids, integration of flexible devices, and environmentally sustainable synthesis methods, as promising avenues to enhance scalable, high‐performance energy storage technologies that align with principles of a circular economy. Biochar ; Supercapacitor ; Surface modification ; Dielectric spectroscopy ; Electrochemistry ; Cyclic voltammetry ; Battery (electricity) ; Faraday efficiency ; Anode Supercapacitor Materials and Fabrication ; MXene and MAX Phase Materials ; Advancements in Battery Materials