jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Alexander Uner | Liam T. Ball
Source: European Journal of Organic Chemistry (article, 2025-06-17)
Field: Chemistry — Spectroscopy

Cross‐Coupling Reactions in Aqueous Micellar Media Thanks to their ability to efficiently and reliably construct carbon–carbon and carbon–heteroatom bonds, cross‐coupling reactions remain at the forefront of chemical research in both academic and industrial settings. However, the growing emphasis on sustainability has exposed the shortcomings of cross‐coupling chemistry in several areas, including the preponderance toward toxic polar aprotic solvents, high loadings of precious metal catalysts, and production of large quantities of waste. In recent years, micellar reaction media, formed by dissolution of surfactant molecules in water, have emerged as a sustainable alternative to organic solvents, allowing for use of water as the bulk medium while circumventing the usual solubility issues associated with its use. This Review introduces the fundamentals of surfactants for synthesis and summarizes recent advances in cross‐coupling chemistry in micellar media, with a focus on improving both sustainability and reaction performance using micellar technologies. Chemistry ; Aqueous medium ; Aqueous solution ; Coupling (piping) ; Coupling reaction ; Micelle ; Photochemistry ; Organic chemistry ; Catalysis Analytical Chemistry and Chromatography ; Surface Chemistry and Catalysis
Authors: Harshit Gouri | Geetika Bhalla
Source: Materials Nanoscience (article, 2025-08-25)
Field: Materials Science — Materials Chemistry

Chemical design principles for Janus nanoparticles: Controlling surface anisotropy for precision delivery and diagnostics Janus nanoparticles (JNPs), with their spatially distinct chemical domains, represent a powerful platform for engineering multifunctional interfaces at the nanoscale. This review explores the chemistry that governs their design—focusing on how surface anisotropy enables orthogonal reactivity, directional assembly, and environment-specific interactions in biological systems. We analyze key synthetic approaches such as interfacial polymerization, Pickering emulsions, and surface-directed phase separation, highlighting how chemical asymmetry can be tuned for targeted delivery, molecular imaging, and biosensing. Beyond summarizing current strategies, we propose a framework connecting interfacial chemistry to functional output, offering insight into how Janus design principles can be chemically programmed to address limitations in precision therapeutics and diagnostics. We also outline future challenges in scalability, ligand compatibility, and interface predictability, advocating for a chemistry-first approach to next-generation JNP systems. By linking molecular design to functional behavior, this review aims to catalyze innovation in chemically tailored nanomaterials for biomedical and beyond. Janus ; Interface (matter) ; Nanomaterials ; Design elements and principles ; Janus particles ; Anisotropy ; Chemical process ; Nanomedicine Pickering emulsions and particle stabilization
Authors: Lukas M. Bongartz | Garrett LeCroy | Tyler J. Quill | Nicholas Siemons | Gerwin Dijk | Adam Marks | Christina Cheng | Hans Kleemann | Karl Leo | Alberto Salleo
Source: SHILAP Revista de lepidopterología (article, 2025-11-01)
Field: Materials Science — Polymers and Plastics

Electron–ion coupling breaks energy symmetry in bistable organic electrochemical transistors Abstract Organic electrochemical transistors are extensively studied for applications ranging from bioelectronics to analog and neuromorphic computing. Despite significant advances, the fundamental interactions between the polymer semiconductor channel and the electrolyte, which critically determine the device performance, remain underexplored. Here, we examine the coupling between the benchmark semiconductor PEDOT:PSS and an ionic liquid to explain the bistable and non-volatile behavior observed in OECTs. Using X-ray scattering and spectroscopy techniques, we demonstrate how the electrolyte modifies the channel composition, enhances molecular order, and reshapes the energetic landscape. Notably, the observed bistability arises from asymmetric and path-dependent energetics during doping and dedoping, resulting in two distinct paths, driven by a direct interaction between the electronic and ionic charge carriers. These findings highlight the electrolyte’s role in tuning charge carrier dynamics, positioning it as a powerful yet underutilized lever for enabling novel device functionalities. Bioelectronics ; Bistability ; Transistor ; Organic semiconductor ; Semiconductor ; Coupling (piping) ; Field-effect transistor ; Ionic bonding ; Charge (physics) ; Scattering Conducting polymers and applications ; Advanced Memory and Neural Computing ; Organic Electronics and Photovoltaics
Authors: Ankesh Kumar | Shahvej SK | Pankaj Yadav | Unnati Modi | Amit K. Yadav | Raghu Solanki | Dhiraj Bhatia
Source: Preprints.org (preprint, 2025-02-18)
Field: Materials Science — Biomaterials

Recent Advances in Clinical Applications of Targeted Nanomaterials Targeted nanomaterials are at the forefront of advancements in nanomedicine due to their unique and versatile properties. These include nanoscale size, shape, surface chemistry, mechanical flexibility, fluorescence, optical behaviour, magnetic, and electronic characteristics as well as biocompatibility and biodegradability. These attributes enable their application across diverse fields such as drug delivery, bioimaging, sensing, disease diagnostics, tissue engineering, cosmetics, and electronics. This review explores the fundamental characteristics of nanomaterials and emphasize their importance into clinical applications. It further delves into methodologies for nanoparticles programming alongside discussions on clinical trials and case studies. We discussed some of promising nanomaterials such as polymeric nanoparticles, carbon-based nanoparticles and metallic nanoparticles with their role in biomedical applications. The review underscores significant advancements in translating nanomaterials into clinical applications and highlight the potential of these innovative approaches in revolutionizing the medical field. Nanotechnology ; Nanomaterials ; Materials science Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications
Authors: Marisol Martín‐González
Source: Advanced Materials (article, 2025-11-22)
Field: Materials Science — Materials Chemistry

3D Anodic Alumina Nanoarchitectures: A Decade of Progress from Foundational Science to Functional Metamaterials Three-dimensional (3D) nanostructures are redefining materials engineering by shifting control from composition to architecture. This review charts the rise of 3D anodic aluminum oxide (3D-AAO), beginning with the 2014 introduction of ordered, interconnected nanoarchitectures that established a new paradigm. We detail fabrication advances that enable precise control of geometry, pore shape, and periodicity, including hybrid pulse anodization that alternates between hard anodization (HA) and mild anodization (MA) conditions. These architected templates used empty or as scaffolds for magnetic, semiconducting, and polymeric phases act as metamaterials with tunable properties. In magnetism, geometry enables easy-axis reversal and uncovers magnetoelastic anisotropy. In semiconductors, 3D nanonetworks raise the dimensionless thermoelectric figure of merit (zT) relative to similarly prepared bulk via geometry-driven phonon scattering. In polymers, 3D-AAO guides flexible photonic devices with full-gamut structural color and biodegradable, biocompatible triboelectric nanogenerators with high power density. Empty 3D-AAO offers passive daytime radiative cooling properties. Delivering 〉10 °C sub-ambient cooling, passively reduces building air-conditioning demand. The field's influence spans energy storage, catalysis, and biosensing. We conclude with pathways to industrial scalability through cost-efficient, room-temperature processing on low-purity aluminum, positioning 3D-AAO to bridge nanoscale physics and macroscale function. Anodizing ; Metamaterial ; Triboelectric effect ; Fabrication ; Figure of merit ; Nanomanufacturing ; Anode ; Photonics ; Nanoscopic scale ; Thermoelectric materials Anodic Oxide Films and Nanostructures ; Thermal properties of materials ; Advanced Sensor and Energy Harvesting Materials
Authors: Ziyi Chen | Yang Yuan | Siming Zheng | Jialong Guo | Sihan Liang | Yangang Wang | Zongguo Wang
Source: ArXiv.org (preprint, 2025-02-13)
Field: Materials Science — Materials Chemistry

Transformer-Enhanced Variational Autoencoder for Crystal Structure Prediction Crystal structure forms the foundation for understanding the physical and chemical properties of materials. Generative models have emerged as a new paradigm in crystal structure prediction(CSP), however, accurately capturing key characteristics of crystal structures, such as periodicity and symmetry, remains a significant challenge. In this paper, we propose a Transformer-Enhanced Variational Autoencoder for Crystal Structure Prediction (TransVAE-CSP), who learns the characteristic distribution space of stable materials, enabling both the reconstruction and generation of crystal structures. TransVAE-CSP integrates adaptive distance expansion with irreducible representation to effectively capture the periodicity and symmetry of crystal structures, and the encoder is a transformer network based on an equivariant dot product attention mechanism. Experimental results on the carbon_24, perov_5, and mp_20 datasets demonstrate that TransVAE-CSP outperforms existing methods in structure reconstruction and generation tasks under various modeling metrics, offering a powerful tool for crystal structure design and optimization. Autoencoder ; Transformer ; Computer science ; Artificial intelligence ; Materials science ; Engineering ; Electrical engineering ; Artificial neural network X-ray Diffraction in Crystallography
Authors: Zhongheng Fu | Zheng‐Yang Gu | Dominik Legut | Xiang Chen | Dawei Zhang | Ruifeng Zhang
Source: Advanced Functional Materials (article, 2025-01-28)
Field: Materials Science — Materials Chemistry

High‐Throughput Design of 2D Coating Materials for the Corrosion Protection of Copper Abstract 2D coating materials represent a promising class of corrosion protection technologies for copper. The high‐throughput screening methodology, focusing on specific coating properties, is promisingly expected to expedite the design and development of 2D coating materials. Herein, the key features of 2D coating materials, including thermodynamic stability, electronic insulation, strong internal chemical bonds, weak interfacial adhesion, and resistance to corrosive medium adsorption, are identified based on a mechanistic analysis of established 2D coating materials. An automated workflow is formulated, encompassing heterostructure modeling, adsorption site selection, and lattice deformation assessments, to facilitate the high‐throughput derivation of the physical and chemical properties pertinent to coating applications. Among the 13 2D materials exhibiting weak interfacial adhesion and adsorption resistance to Cl, nine are fluorides, suggesting their substantial potential for coating applications. Furthermore, from an extensive pool of 15733 monolayer 2D materials and 11184 bilayer 2D materials, three monolayer 2D materials (IrSCl, IrSF, and TiNF) and four bilayer 2D materials (PdF‐1, PdF‐2, PdF‐3, and SiF‐2) are filtered out for 2D coating materials. These findings not only present promising candidates for 2D coating materials but also contribute valuable theoretical perspectives, guiding the rational design of 2D materials with targeted properties. Materials science ; Copper ; Corrosion ; Coating ; Metallurgy ; Throughput ; Nanotechnology ; Forensic engineering ; Computer science ; Engineering Corrosion Behavior and Inhibition ; Anodic Oxide Films and Nanostructures ; Semiconductor materials and devices
Authors: Tahereh Zafari | Soheila Sharafinia | Alimorad Rashidi | Mehdi D. Esrafili | Bahram Keyvani | Mir F. Mousavi
Source: Nanoscale Advances (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optimized adsorption of volatile organic compounds on graphene oxide and nanoporous graphene activated with ZnCl <sub>2</sub> : a combined experimental and computational study The present research is a comparison study of adsorption capacity of graphene oxide (GO) and nanoporous graphene (NPG) for volatile organic compounds' vapor (here gasoline vapor) adsorption. GO was synthesized using the modified Hummers method. For the synthesis of NPG, a low-cost precursor with unique properties (camphor) was used by the chemical vapor deposition (CVD) method. The effect of reaction temperature parameter, the ratio of camphor to zinc oxide nanocatalyst and reaction time was investigated. The physicochemical properties of the samples were characterized using XRD, FT-IR, Raman, FE-SEM, TEM and BET techniques. It was observed that activation by ZnCl<sub>2</sub> at 600 °C and 180 min (<i>i.e.</i> NPG2) gives a surface area of 181.61 m<sup>2</sup> g<sup>-1</sup>. NPG2 showed high adsorption capacity for VOC adsorption (559 mg g<sup>-1</sup>), which was about 1.34-2.58 times more than other synthesized samples (adsorption capacities of PG1, PG3, GO1, GO2, and GO3 were 415, 310, 300, 367, and 216 mg. g<sup>-1</sup>, respectively). The high VOC adsorption capacity of PG was due to its π-π interactions with the NPG surface. Therefore, the NPG2 sample was selected as the best sample. In general, all synthesized samples showed rapid kinetic behaviors for gasoline vapor adsorption, and their maximum adsorption capacity was obtained in the first 35 min. To shed insight on the adsorption process of gasoline on NPG and GO, density functional theory (DFT) calculations were performed. According to the DFT calculations, the adsorption strength of an isobutane (ISO) molecule improved as the pore size on the NPG increased. The adsorption energy of ISO on GO was less than that on NPG, most likely due to steric repulsion between the ISO and O moieties on the GO. The negative enthalpy and Gibbs free energy changes caused by ISO adsorption on NPG and GO showed that the process is thermodynamically favorable at room temperature and pressure. Graphene ; Nanoporous ; Adsorption ; Oxide ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry ; Metallurgy Supercapacitor Materials and Fabrication
Authors: M. M. Rabbi | Mst. Asma Khatun
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

First-principles investigation of structural, elastic, electronic, thermodynamic, and optical properties of KBi <sub>3</sub> for optoelectronic applications KBi<sub>3</sub>, a recently explored non-layered cubic compound, offers a distinctive platform beyond conventional van der Waals-type materials due to its intriguing physical characteristics. In this study, we conduct a comprehensive first-principles density functional theory (DFT) investigation of its structural, elastic, electronic, thermodynamic, and optical properties to establish its potential for optoelectronic applications. The computed elastic constants satisfy Born stability criteria, and complementary mechanical indicators-including Pugh's ratio, Poisson's ratio, and Cauchy pressure-confirm the ductile and mechanically stable nature of KBi<sub>3</sub>. The electronic band structure and density of states demonstrate metallic behavior with finite states at the Fermi level, accompanied by anisotropic energy dispersion that reflects variation in carrier effective mass along different crystallographic directions. Thermodynamic analysis within the quasi-harmonic Debye model predicts a relatively low Debye temperature, moderate melting point, and reduced lattice thermal conductivity, suggesting limited heat transport. Meanwhile, the optical spectra reveal pronounced reflectivity in the infrared region, a high refractive index, and strong absorption spanning the visible-ultraviolet range, underscoring the compound's metallic character and multifunctional optical response. These findings provide the first detailed theoretical framework for KBi<sub>3</sub> and highlight its promise as a candidate material for advanced optoelectronic device technologies. Debye model ; Density functional theory ; Density of states ; Anisotropy ; Band gap ; Electronic band structure ; Absorption (acoustics) ; Lattice constant ; Dispersion (optics) ; Lattice (music) Boron and Carbon Nanomaterials Research ; Heusler alloys: electronic and magnetic properties ; MXene and MAX Phase Materials
Authors: Huilun Lu | Zizhong Liu | Yachao Wang | Eudald Casals | Felicia A. Hanzu | Manuel Morales‐Ruiz | Muling Zeng | Gregori Casals
Source: Theranostics (review, 2025-11-07)
Field: Materials Science — Materials Chemistry

Endocrine nanozymology: Nanozyme applications in diabetes, obesity, and hormonal disorders Nanozymes, engineered nanomaterials with enzyme-like catalytic activity, are emerging as versatile tools in biomedicine due to their catalytic tunability and higher chemical, thermal, and structural stability compared to natural enzymes. While widely studied in oncology and inflammation, their potential in endocrine disorders remains comparatively underexplored due to the historical focus of nanomedicine on cancer-related oxidative stress, the complexity and heterogeneity of endocrine signaling networks that hinder direct translation, and the scarcity of preclinical models that capture the dynamic and systemic nature of endocrine physiology. However, disruption of hormonal homeostasis by free radical imbalance points to the significant potential of nanozymes in endocrine disorders. By mimicking redox-active enzymes such as catalase, superoxide dismutase, and peroxidase, nanozymes regulate reactive oxygen species (ROS), thereby influencing hormone biosynthesis, receptor sensitivity, and redox signaling. They also offer advantages such as composite architectures, targeted delivery, and integration into smart platforms like hydrogels and biosensors. This review explores the expanding role of nanozymes in endocrine and metabolic diseases, including diabetes, obesity, thyroid and adrenal dysfunctions, and reproductive disorders. We highlight advances in glucose biosensing, hormone detection, redox-targeted therapies, and regenerative approaches. Despite promising preclinical data, there is a lack of clinical trials and long-term biosafety assessments of nanozymes, underscoring the need for further translational studies. By bridging nanotechnology and hormonal regulation, we outline future research directions toward integrating nanozymes into endocrine diagnostics and therapeutics. Endocrine system ; Hormone ; Review article ; Thyroid ; Nanomedicine ; Thyroid hormones ; Translational medicine Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Qi Yuan | Yunqing Wang
Source: Biosensors (article, 2025-01-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

SERS Detection of Hydrophobic Molecules: Thio-β-Cyclodextrin-Driven Rapid Self-Assembly of Uniform Silver Nanoparticle Monolayers and Analyte Trapping High-sensitivity and repeatable detection of hydrophobic molecules through the surface-enhanced Raman scattering (SERS) technique is a tough challenge because of their weak adsorption and non-uniform distribution on SERS substrates. In this research, we present a simple self-assembly protocol for monolayer SERS mediated by 6-deoxy-6-thio-β-cyclodextrin (β-CD-SH). This protocol allows for the rapid assembly of a compact silver nanoparticle (Ag NP) monolayer at the oil/water interface within 40 s, while entrapping analyte molecules within hotspots. The proposed method shows general applicability for detecting hydrophobic molecules, exemplified as Nile blue, Nile red, fluconazole, carbendazim, benz[a]anthracene, and bisphenol A. The detection limits range from 10<sup>-6</sup>to 10<sup>-9</sup> M, and the relative standard deviations (RSDs) of signal intensity are less than 10%. Moreover, this method was used to investigate the release behaviors of a hydrophobic pollutant (Nile blue) adsorbed on the nanoplastic surface in the water environment. The results suggest that elevated temperatures, increased salinities, and the coexistence of fulvic acid promote the release of Nile blue. This simple and fast protocol overcomes the difficulties related to hotspot accessibility and detection repeatability for hydrophobic analytes, holding out extensive application prospects in environmental monitoring and chemical analysis. Monolayer ; Nile red ; Chemistry ; Analyte ; Adsorption ; Cyclodextrin ; Picric acid ; Hydrophobe ; Molecule ; Nanoparticle ; Nanotechnology ; Analytical Chemistry (journal) ; Chemical engineering ; Chromatography ; Organic chemistry ; Materials science ; Fluorescence Gold and Silver Nanoparticles Synthesis and Applications ; Biosensors and Analytical Detection ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Rafał Abram | Roman Nowak | D. Chrobak
Source: The Journal of Physical Chemistry A (article, 2025-01-17)
Field: Chemistry — Physical and Theoretical Chemistry

Atom’s Dynamics and Crystal Structure: An Ordinal Pattern Method The ubiquitous nature of thermal fluctuations poses a limitation on the identification of crystal structures. However, the trajectory of an atom carries a fingerprint of its surroundings. This rationalizes the search for a method that can determine the local atomic configuration via the analysis of the movement of an individual atom. Here, we report, while using molecular modeling, how a statistical analysis of a single-atom speed trajectory, represented by ordinal patterns, distinguishes between actual crystal structures. Using the Shannon entropy of ordinal patterns enabled discernment of the studied high-pressure silicon phases. Identification of the atoms occupying the 2(c) and 6(f) Wyckoff positions of the r8 crystal revealed an increase in the developed method's accuracy with trajectory length. The proposed concept of studying the structure of crystals offers new opportunities in solid-solid phase transformation studies. Atom (system on chip) ; Dynamics (music) ; Statistical physics ; Crystal (programming language) ; Materials science ; Physics ; Atomic physics ; Computer science Advanced Physical and Chemical Molecular Interactions ; Chemical Thermodynamics and Molecular Structure ; nanoparticles nucleation surface interactions