jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mayur B. Wakchaure | Pradeep L. Menezes
Source: Processes (article, 2025-07-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Graphene Oxide Aerogels: From Synthesis Pathways to Mechanical Performance and Applications Graphene oxide (GO) aerogels were discovered as lightweight, highly porous materials with exceptional mechanical, electrical, and thermal properties. These properties make them suitable for a wide range of advanced applications. This paper discusses GO aerogel synthesis processes, characterization, mechanical properties, applications, and future directions. The synthesis methods discussed include hydrothermal reduction, chemical reduction, crosslinking methods, and 3D printing, with major emphasis on their effects on the aerogel’s structural and functional attributes. A detailed analysis of mechanical characterization techniques is elaborated upon, along with highlighting the effects of parameters such as porosity, crosslinking, and graphene concentration on mechanical strength, elasticity, and stability. Research has been carried out to find GO aerogel applications in various sectors, such as energy storage, environmental remediation, sensors, and thermal management, showcasing their versatility and potential. Additionally, the combination of nanoparticles and doping strategies to improve specific properties is addressed. The review concludes by identifying current challenges in scalability, brittleness, and property optimization and proposes future directions for synthesis innovations. This work will be helpful for researchers and engineers exploring new possibilities for GO aerogels in both academic and industrial areas. Graphene ; Oxide ; Materials science ; Aerogel ; Nanotechnology ; Composite material ; Metallurgy Supercapacitor Materials and Fabrication ; Aerogels and thermal insulation ; ZnO doping and properties
Authors: Songbo Ye | Yuhang Wang | Heng Liu | Di Zhang | Xue Jia | Linda Zhang | Yizhou Zhang | Akichika Kumatani | Hitoshi Shiku | Hao Li
Source: Journal of Materials Chemistry A (article, 2025-01-01)
Field: Chemistry — Electrochemistry

Decoding pH-dependent electrocatalysis through electric field models and microkinetic volcanoes This perspective highlights advances in capturing pH-dependent surface structures, reactivity, and mechanisms via electric field-based methods. Electrocatalyst ; Electric field ; Perspective (graphical) ; Field (mathematics) ; Decoding methods Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Advanced Memory and Neural Computing
Authors: Alexandru-Milentie Hada | Marc Lamy de la Chapelle | Monica Focşan | Simion Aştilean
Source: Molecules (review, 2025-09-23)
Field: Materials Science — Materials Chemistry

Recent Advances in Metal Nanoclusters: From Novel Synthesis to Emerging Applications Metallic nanoclusters (NCs), composed of a few to a hundred atoms, occupy a unique space between molecules and nanoparticles, exhibiting discrete electronic states, strong photoluminescence, and size-dependent catalytic activity. Their ultrasmall cores (<3 nm) and ligand-controlled surfaces confer tunable optical, electronic, and catalytic properties, making them attractive for diverse applications. In recent years, significant progress has been made toward developing faster, more reproducible, and scalable synthesis routes beyond classical wet-chemical reduction. Emerging strategies such as microwave-, photochemical-, sonochemical-, and catalytically assisted syntheses, together with smart, automation-driven platforms, have improved efficiency, structural control, and environmental compatibility. These advances have accelerated the deployment of NCs in imaging, sensing, and catalysis. Near-infrared emitting NCs enable deep-tissue, high-contrast fluorescence imaging, while theranostic platforms combine diagnostic precision with photothermal or photodynamic therapy, gene delivery, and anti-inflammatory treatment. NC-based sensors allow ultrasensitive detection of ions, small molecules, and pathogens, and atomically precise NCs have enabled efficient CO<sub>2</sub> reduction, water splitting, and nitrogen fixation. Therefore, in this review, we highlight studies reported in the past five years on the synthesis and applications of metallic NCs, linking emerging methodologies to their functional potential in nanotechnology. Nanoclusters ; Scalability ; Photothermal therapy ; Catalysis ; Metal Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Fang Luo | Pei Yao | J. Zhang | Entian Li
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Alkyl pyridine ionic liquid as a green corrosion inhibitor for mild steel in acidic medium Using electrochemical measurements, the corrosion inhibition performance of pyridine bromide ionic liquid corrosion inhibitors on low carbon steel was evaluated under different concentrations and alkyl chain lengths of anions. The optimal process conditions were obtained: at 25 °C, in a 1 M HCl corrosion medium, the 1-dodecyl-3-methylpyridine bromide ionic liquid ([C<sub>12</sub>Py]Br) exhibited the best corrosion inhibition effect, with maximum inhibition rates of 94.1%. The study mechanism showed that the adsorption process was a mixed adsorption dominated by chemical adsorption. Surface analysis (SEM/EDS, XPS) and quantum chemistry results verified that [C <sub><i>n</i></sub> Py]Br could form a protective film on the surface of low carbon steel and inhibit its corrosion. In addition, molecular dynamics simulations were used to analyze the adsorption behavior of corrosion inhibitor molecules on the Fe(110) surface, and the formation sequence of bond and non-bond interactions in the Fe corrosion inhibitor molecular system on the Fe(110) surface was obtained, which was consistent with the experimentally determined corrosion inhibition efficiency. The radial distribution function (RDF) showed that the adsorption mode of the corrosion inhibitor on the metal surface was a mixed adsorption dominated by chemical adsorption and supplemented by physical adsorption. Ionic liquid ; Alkyl ; Corrosion ; Pyridine ; Corrosion inhibitor ; Chemistry ; Ionic bonding ; Inorganic chemistry ; Nuclear chemistry ; Metallurgy ; Materials science ; Organic chemistry ; Ion ; Catalysis Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Ionic liquids properties and applications
Authors: A. Goyal | Adarsh Nigam
Source: Discover Applied Sciences (article, 2025-11-26)
Field: Chemistry — Electrochemistry

Sensors for toxic metal ion detection in aquatic environment: current status and future perspectives Abstract Toxic metals such as lead, cadmium, arsenic, mercury, and chromium pose serious environmental and health risks through water contamination. While conventional laboratory-based techniques offer high accuracy, they are often costly, time-consuming, and not suitable for real-time monitoring. Recent advances in sensor technologies provide portable, rapid, and cost-effective alternatives. The present work highlights the progress in electrochemical sensors, semiconductor devices such as ISFETs and AlGaN/GaN HEMTs, and nanomaterials for real-time and on-site monitoring of toxic metal ions. However, challenges remain in achieving long-term stability, reproducibility, and selectivity in continuous water analysis. Future opportunities in integrating these sensors with microfluidics, IoT connectivity, and artificial intelligence for automated data analysis, predictive diagnostics, and field-deployable platforms. This review provides a critical overview of current technologies, challenges, and opportunities, outlining pathways toward next-generation sensing systems for effective water quality monitoring. Current (fluid) ; Environmental monitoring ; Water quality ; Work (physics) ; Human health ; Emerging technologies Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Nanopore and Nanochannel Transport Studies
Authors: Shuhua Yang | Wenqing Fu
Source: Energy & environment materials (article, 2025-09-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electrospun Carbon‐Based Materials for Conventional and Hybrid Supercapacitors: Progress and Prospects Capacitor‐related energy storage devices with high power density, excellent cycle stability, wide operating temperature range, and environmental friendliness have enjoyed great popularity. However, the relatively poor energy density hinders their practical large‐scale application. Electrospun carbon‐based materials are ideal candidates owing to their large specific surface area (SSA), affluent porosity, high conductivity, good flexibility, and stable chemical properties. Therefore, this review provides the research progress of electrospun carbon‐based materials for conventional and hybrid supercapacitors in recent years. First, the electrospinning technology is briefly introduced, and then the research progress of various electrospun carbon‐based materials for conventional and hybrid supercapacitors is reviewed. Finally, the problems faced by electrospinning technology and developing electrospun carbon‐based materials for conventional and hybrid supercapacitors are summarized and prospected. It is expected to provide some ideas for developing new high‐performance electrospun carbon‐based materials for conventional and hybrid supercapacitors. Supercapacitor ; Electrospinning ; Energy storage ; Energy density ; Power density Supercapacitor Materials and Fabrication ; Electrospun Nanofibers in Biomedical Applications ; Advanced battery technologies research
Authors: Shalini Sharma | P.S. Jadon | Rahul Maheshwari | Vinod Kumar Sonkar | J. C. Joshi | J. S. P. Yadav
Source: Metallurgical and Materials Engineering (review, 2025-04-16)
Field: Chemistry — Inorganic Chemistry

Mechanisms of Color Switching in Electrochromic Materials: A Comprehensive Review of Inorganic and Organic Systems Electrochromic materials, capable of reversible color changes upon electrical stimulation, have garnered significant attention for applications in smart windows, displays, and energy storage devices. This comprehensive review delves into the underlying mechanisms of color switching in both inorganic and organic electrochromic systems. Inorganic materials, such as transition metal oxides (e.g., tungsten oxide and nickel oxide), exhibit electrochromism primarily through intercalation processes where ions like Li⁺ reversibly insert into the material's lattice, altering its optical properties. Recent advancements have introduced multicolored inorganic electrochromic materials, expanding their application potential. Organic electrochromic materials, including conjugated polymers like polyaniline (PANI) and polythiophene derivatives, undergo color changes via redox reactions that modulate their conjugation length and electronic structure. For instance, PANI transitions from a yellow reduced state to a green oxidized state upon voltage application. Additionally, innovations in organic systems have led to devices capable of modulating between primary colors, covering the entire visible spectrum. Hybrid materials, such as MXenes, have emerged as promising candidates by combining the advantageous properties of both inorganic and organic systems. Notably, Nb₁.₃₃C MXene-based devices demonstrate colorless-to-black switching with significant transmittance modulation across a broad wavelength range, attributed to reversible ion insertion mechanisms. This review synthesizes recent progress in understanding the color-switching mechanisms of diverse electrochromic materials, highlighting their structural and compositional influences on optical behavior. By elucidating these mechanisms, we aim to inform the design and development of next-generation electrochromic devices with enhanced performance and expanded color palettes. Electrochromism ; Materials science ; Electrochromic devices ; Optoelectronics ; Nanotechnology ; Electrode Pigment Synthesis and Properties ; Color Science and Applications ; Conducting polymers and applications
Authors: Aniruddha Seal | Simone Perego | Matthew R. Hennefarth | Umberto Raucci | Luigi Bonati | Andrew L. Ferguson | Michele Parrinello | Laura Gagliardi
Source: Proceedings of the National Academy of Sciences (article, 2025-09-15)
Field: Materials Science — Materials Chemistry

Weighted active space protocol for multireference machine-learned potentials Multireference methods such as multiconfiguration pair-density functional theory accurately capture electronic correlation in systems with strong multiconfigurational character, but their cost precludes direct use in molecular dynamics. Combining these methods with machine-learned interatomic potentials (MLPs) can extend their reach. However, the sensitivity of multireference calculations to the choice of the active space complicates the consistent evaluation of energies and gradients across structurally diverse nuclear configurations. To overcome this limitation, we introduce the weighted active space protocol (WASP), a systematic approach to assign a consistent active space for a given system across uncorrelated configurations. By integrating WASP with MLPs and enhanced sampling techniques, we propose a data-efficient active learning cycle that enables the training of an MLP on multireference data. We demonstrated the approach on the TiC<sup>+</sup>-catalyzed C-H activation of methane, a reaction that poses challenges for Kohn-Sham density functional theory due to its significant multireference character. This framework enables accurate and efficient modeling of catalytic dynamics, establishing a paradigm for simulating complex reactive processes beyond the limits of conventional electronic-structure methods. Complete active space ; Protocol (science) ; Uncorrelated ; Space (punctuation) ; Multireference configuration interaction ; Chemical space Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Gyeong Hoon Yi | Jiwoo Choi | Hyeongyun Song | Olivia Miano | Jaewoong Choi | Kihoon Bang | Byungju Lee | Seok Su Sohn | David Buttler | Anna M. Hiszpanski | Sang Soo Han | Dong-Hun Kim
Source: Advanced Science (article, 2025-01-24)
Field: Materials Science — Materials Chemistry

MaTableGPT: GPT‐Based Table Data Extractor from Materials Science Literature Efficiently extracting data from tables in the scientific literature is pivotal for building large-scale databases. However, the tables reported in materials science papers exist in highly diverse forms; thus, rule-based extractions are an ineffective approach. To overcome this challenge, the study presents MaTableGPT, which is a GPT-based table data extractor from the materials science literature. MaTableGPT features key strategies of table data representation and table splitting for better GPT comprehension and filtering hallucinated information through follow-up questions. When applied to a vast volume of water splitting catalysis literature, MaTableGPT achieves an extraction accuracy (total F1 score) of up to 96.8%. Through comprehensive evaluations of the GPT usage cost, labeling cost, and extraction accuracy for the learning methods of zero-shot, few-shot, and fine-tuning, the study presents a Pareto-front mapping where the few-shot learning method is found to be the most balanced solution owing to both its high extraction accuracy (total F1 score >95%) and low cost (GPT usage cost of 5.97 US dollars and labeling cost of 10 I/O paired examples). The statistical analyses conducted on the database generated by MaTableGPT revealed valuable insights into the distribution of the overpotential and elemental utilization across the reported catalysts in the water splitting literature. Computer science ; Table (database) ; Data mining ; Data extraction ; Information retrieval ; Chemistry Machine Learning in Materials Science ; Data Quality and Management ; Topic Modeling
Authors: Alexander Buccheri | Rui Li | J. Emiliano Deustua | Seyed Mohamad Moosavi | Peter J. Bygrave | Frederick R. Manby
Source: Journal of Chemical Theory and Computation (article, 2025-02-05)
Field: Materials Science — Materials Chemistry

Periodic GFN1-xTB Tight Binding: A Generalized Ewald Partitioning Scheme for the Klopman–Ohno Function A novel formulation is presented for the treatment of electrostatics in the periodic GFN1-xTB tight-binding model. Periodic GFN1-xTB is hindered by the functional form of the second-order electrostatics, which only recovers Coulombic behavior at large interatomic distances and lacks a closed-form solution for its Fourier transform. We address this by introducing a binomial expansion of the Klopman-Ohno function to partition short- and long-range interactions, enabling the use of a generalized Ewald summation for the solution of the electrostatic energy. This approach is general and is applicable to any damped potential of the form |<i>R</i><sup><i>n</i></sup> + <i>c</i>|<sup>-<i>m</i></sup>. Benchmarks on the X23 molecular crystal dataset and a range of prototypical bulk semiconductors demonstrate that this systematic treatment of the electrostatics eliminates unphysical behavior in the equation of state curves. In the bulk systems studied, we observe a mean absolute error in total energy of 35 meV/atom, comparable to the machine-learned universal force field, M3GNet, and sufficiently precise for structure relaxation. These results highlight the promising potential of GFN1-xTB as a universal tight-binding parametrization. Scheme (mathematics) ; Statistical physics ; Tight binding ; Function (biology) ; Computer science ; Algorithm ; Physics ; Applied mathematics ; Mathematics ; Mathematical analysis ; Quantum mechanics ; Biology ; Electronic structure Machine Learning in Materials Science ; Semiconductor materials and devices ; Surface and Thin Film Phenomena
Authors: Janis M. Zakis | Rebeka Anna Līpiņa | Sharon Bell | Simon R. Williams | Maurus Mathis | Magnus J. Johansson | Joanna Wencel‐Delord | Tomáš Šmejkal
Source: ACS Catalysis (article, 2025-02-12)
Field: Chemistry — Organic Chemistry

High-Throughput Enabled Iridium-Catalyzed C–H Borylation Platform for Late-Stage Functionalization In this work, we present a dedicated, high-throughput reaction optimization platform allowing for the rapid evaluation of regiodivergent C-H borylation protocols while minimizing the amount of starting material required. The workflow was applied to a diverse set of fragment-like compounds, pharmaceuticals, and agrochemicals, and its practicality was demonstrated by successfully isolating 36 derivatives of bioactive compounds. Leveraging the informer library approach, we provide a comprehensive, side-by-side comparison of catalytic methods, revealing insights into the strengths, limitations, and versatility of each borylation protocol. Surprising reactivity patterns, effectiveness of ligand-free C-H borylation, and the utility of previously reported directed C-H borylation catalysts outside of their expected substrate scope have been noticed. This study highlights the potential of dedicated high-throughput optimization platforms to expand the practical utility of late-stage functionalization protocols for pharmaceutical and agrochemical research. Borylation ; Iridium ; Catalysis ; Surface modification ; Throughput ; Chemistry ; Combinatorial chemistry ; Computer science ; Organic chemistry ; Aryl Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Asymmetric Hydrogenation and Catalysis
Authors: Sachin Kadian | Shubhangi Shukla | Amit K. Yadav | Brahamdutt Arya | Sanjeev Sethi | Vishal Chaudhary | Roger Narayan
Source: MedComm (review, 2025-09-23)
Field: Materials Science — Materials Chemistry

Recent Advancements in Graphene Quantum Dot‐Based Bioimaging and Drug Delivery Systems Due to their unique physicochemical, optical, and electronic properties, traditional quantum dots (QDs) have been used for various optoelectronic applications, including semiconductor lasers, photodetectors, transistors, and solar cells. However, unlike other traditional QDs, graphene quantum dots (GQDs), nanosized graphene sheets that possess edge effects and quantum confinement along with a collective structural feature of graphene, have shown less toxicity and desirable biocompatibility, making them an appropriate part of the carbon family for use in biomedical applications. This review article highlights the recent advances and roles of GQDs in healthcare, with a particular focus on their applications involving bioimaging and drug delivery. Furthermore, we provide an overview of the different synthesis methods for GQDs, including the top-down and bottom-up approaches, and discuss the modifications that enhance their functionality, such as the incorporation of heteroatoms (e.g., nitrogen, sulfur, and phosphorus) to improve their properties. This review further considers the biological, optical, and toxicological attributes of GQDs, followed by recent developments involving the use of GQDs for drug delivery and bioimaging applications. Last, we describe the challenges, future prospects, and potential directions for advancing the real-time bioimaging and drug delivery applications of GQDs, including platforms for therapeutic agent release and medical diagnosis. Quantum dot ; Graphene ; Drug delivery ; Carbon quantum dots ; Heteroatom ; Graphene quantum dot Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications ; Nanocluster Synthesis and Applications
Authors: Sadeek A. Sadeek | Alaa Hassan Said | Mohamed Mohamady Ghobashy | Mohamed Saeed El-Attar | Sherif Abd El-Hamid
Source: Bulletin of Faculty of Science Zagazig University (article, 2025-07-22)
Field: Materials Science — Materials Chemistry

Synthesis and Application of Fluorescent Carbon Dots Fluorescent carbon dots (CDs) are emerging nanomaterials with exceptional optical properties, biocompatibility, and versatile applications in biomedical imaging, drug delivery, environmental sensing, and catalysis. CDs, characterized by their small size and unique fluorescence, can be synthesized using top-down or bottom-up approaches, offering control over their size, structure, and surface functionalization. Their ability to provide high-resolution imaging, targeted drug delivery, and efficient pollutant detection highlights their multifunctionality. Despite their vast potential, challenges such as scalability and reproducibility remain barriers to widespread application. activated carbon was chemically prepared using Peach crusts (agriculturalwaste) as renewable resource.The prepared activated carbon wasmodified by introducing two transition metal ions in its framework; Mn and Fe metal ions. This mini-review explores advancements in CDs synthesis methods and highlights their transformative role in nanotechnology, medicine, and environmental science. Unlike green diesel, biodiesel can only be used in diesel engines blended with diesel in order to avoid excessive build-up of carbon in diesel engines. Therefore, production of green fuel from catalytic cracking is getting more attention. Fluorescence ; Carbon fibers ; Nanotechnology ; Computer science ; Materials science ; Physics ; Algorithm ; Optics Carbon and Quantum Dots Applications ; Luminescence and Fluorescent Materials ; Supramolecular Self-Assembly in Materials