jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ricardo Mathison | Rasha Atwi | Hannah B. McConnell | Emilio Ochoa | Elina Rani | Toshihiro Akashige | Jason A. Röhr | André D. Taylor | Claudia E. Avalos | Eray S. Aydil | Nav Nidhi Rajput | Miguel A. Modestino
Source: Journal of the American Chemical Society (article, 2025-01-27)
Field: Chemistry — Electrochemistry

Molecular Processes That Control Organic Electrosynthesis in Near-Electrode Microenvironments Electrosynthesis at an industrial scale offers an opportunity to use renewable electricity in chemical manufacturing, accelerating the decarbonization of large-scale chemical processes. Organic electrosynthesis can improve product selectivity, reduce reaction steps, and minimize waste byproducts. Electrochemical synthesis of adiponitrile (ADN) via hydrodimerization of acrylonitrile (AN) is a prominent example of industrial organic electrochemical processes, with annual production reaching 0.3 MMT. It circumvents the drawbacks of thermochemical synthesis by reducing toxicity and leveraging clean electricity as an energy source. Despite its industrial importance, mechanistic understanding and experimental insights on the near-electrode molecular processes of AN electrohydrodimerization remain insufficient. Here we show, using in situ ATR-FTIR spectroscopy, that tetraalkylammonium ions populate the electrical double layer (EDL), creating a microenvironment that favors interactions with organic molecules and enhances AN concentration while expelling water molecules. Our results provide experimental evidence supporting long-standing mechanistic hypotheses. Kinetic isotope effect studies reveal that propionitrile (PN) formation is rate-limited by proton transfer, while ADN formation likely is not. Electron paramagnetic resonance spectroscopy confirms the presence of free radicals during AN electroreduction, suggesting that coupling of PN radicals occurs primarily in the electrolyte. These insights highlight the importance of carefully controlling the EDL composition for selective organic electrosynthesis and provide fundamental engineering guidance for designing high-performing electro-organic reactions. We anticipate these findings will guide the optimization of electrolyte formulations and electrode interfaces for ADN synthesis and other emerging electro-organic processes. Electrosynthesis ; Chemistry ; Electrode ; Nanotechnology ; Chemical engineering ; Electrochemistry ; Physical chemistry Electrochemical Analysis and Applications ; CO2 Reduction Techniques and Catalysts ; Electrocatalysts for Energy Conversion
Authors: Negar Nasri | Mahmoud Reza Rahbar Azad | Zahra Mehrabi | Ghasem Dini | Afsaneh Marandi
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Metal–organic frameworks for biomedical applications: bridging materials science and regenerative medicine This review explores the biomedical applications of metal-organic frameworks (MOFs), focusing on their potential in bone regeneration. Due to their high porosity, tunable structures, and biocompatibility, MOFs have emerged as promising candidates for bone tissue engineering. This article discusses the synthesis and functionalization of MOFs at the micro- and nanoscale, their interactions with biological environments, and their roles in drug delivery, osteoinduction, and osteoconduction. Recent advancements in theranostic MOF-based scaffolds, which integrate both therapeutic and diagnostic functions, are also highlighted. By mimicking the natural bone architecture, these smart scaffolds promote ossification and angiogenesis while enabling targeted therapy and precision imaging. Despite their great potential, challenges such as metal toxicity, stability, and clinical translation remain. This review emphasizes the transformative role of MOFs in regenerative medicine and discusses strategies to overcome these limitations for future clinical applications. Regenerative medicine ; Bridging (networking) ; Biomedicine ; Clinical Practice ; Transformative learning ; Biocompatible material Metal-Organic Frameworks: Synthesis and Applications ; Bone Tissue Engineering Materials ; Synthesis of Tetrazole Derivatives
Authors: Lucas Attia | Jackson Burns | Patrick S. Doyle | William H. Green
Source: Nature Communications (article, 2025-08-19)
Field: Chemistry — Spectroscopy

Data-driven organic solubility prediction at the limit of aleatoric uncertainty Small molecule solubility is a critically important property which affects the efficiency, environmental impact, and phase behavior of synthetic processes. Experimental determination of solubility is a time- and resource-intensive process and existing methods for in silico estimation of solubility are limited by their generality, speed, and accuracy. This work presents two models derived from the FASTPROP and CHEMPROP architectures and trained on BigSolDB which are capable of predicting solubility at arbitrary temperatures for a wide range of small molecules in organic solvent. Both extrapolate to unseen solutes 2-3 times more accurately than the current state-of-the-art model and we demonstrate that they are approaching the aleatoric limit (0.5-1 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>log</mml:mi> <mml:mi>S</mml:mi></mml:math> ) of available test data, suggesting that further improvements in prediction accuracy require more accurate datasets. The FASTPROP-derived model (called FASTSOLV) and the CHEMPROP-based model are open source, freely accessible via a Python package and web interface, highly reproducible, and up to 2 orders of magnitude faster than current alternatives. Limit (mathematics) ; Solubility ; Uncertainty quantification ; Statistical physics ; Computer science ; Chemistry ; Data mining ; Physics ; Machine learning ; Mathematics ; Organic chemistry Analytical Chemistry and Chromatography ; Computational Drug Discovery Methods ; Crystallization and Solubility Studies
Authors: Onimisi P. Onotu | Humphrey Sam Samuel | David A. Undie | Oluwakemi O. Akinpelu | Francis A. Ibekwe | Emmanuel E. Etim
Source: Discover Nano (review, 2025-10-24)
Field: Materials Science — Materials Chemistry

Nanoparticles for targeted removal of emerging contaminants in wastewater: mechanisms and sustainable practices The increasing prevalence of emerging contaminants in wastewater, including pharmaceuticals, microplastics, and heavy metals, poses significant environmental and health challenges. This study investigates sustainable nanoparticle-based solutions for EC removal, with particular focus on biogenic synthesis methods and their practical implementation. We systematically evaluate the efficacy of biologically synthesized nanoparticles (e.g., plant-derived silver and titanium dioxide nanoparticles) for targeted pollutant degradation, while critically assessing their scalability and economic feasibility for industrial wastewater treatment. Our approach combines a comprehensive review of green synthesis methodologies with experimental validation of nanoparticle performance in EC removal. The findings indicate that biogenic nanoparticles, such as silver nanoparticles synthesized from Ficus carica leaf extract, demonstrated significant antibacterial activity, while titanium dioxide nanoparticles from Annona muricata L. extract showed promising photocatalytic efficiency for degrading organic pollutants. However, challenges such as low product yield in microbial electrosynthesis were identified, highlighting the need for optimization in production processes. The study provides essential insights for transitioning these methods from experimental systems to practical applications, offering a framework for more sustainable wastewater treatment. Wastewater ; Nanoparticle ; Human health ; Pollutant ; Titanium dioxide ; Sewage treatment ; Silver nanoparticle Nanoparticles: synthesis and applications
Authors: Zurui Zhang | N. Zhang | Nie Zhang | Zhiyong Zhang
Source: Micromachines (review, 2025-05-01)
Field: Materials Science — Materials Chemistry

High-Performance Carbon Nanotube Electronic Devices: Progress and Challenges As silicon-based complementary metal-oxide-semiconductor (CMOS) technology approaches its physical and scaling limits at sub-3-nanometer nodes, critical challenges including the short-channel effect (SCE), surging power consumption, and aggravated parasitic effects have severely constrained further improvements in device performance, integration density, and energy efficiency. Carbon nanotubes (CNTs), with their superior electrical properties, exceptional gate controllability enabled by one-dimensional nanostructure, and compatibility with existing semiconductor processes, have emerged as an ideal candidate material for post-silicon high-performance electronics. Since their discovery, CNT electronics have evolved from fundamental research to a comprehensive technological framework. This review first systematically elaborates the physical characteristics of CNTs and operation mechanisms of electronic devices. Subsequently, we comprehensively summarize recent research progress in high-performance CNT electronic devices with particular emphasis on their breakthrough achievements. Through critical analysis of current developments, we thoroughly discuss fundamental challenges in material synthesis, device fabrication, and circuit integration, while evaluating potential solutions. Finally, we concentrate on future development directions for high-performance CNT devices, aiming to call for collaborative efforts from both academia and industry to accelerate the transition of CNT electronics from laboratory research to industrial implementation. Electronics ; Nanotechnology ; Carbon nanotube ; Controllability ; Nanoelectronics ; Engineering physics ; Materials science ; Electrical engineering ; Engineering Carbon Nanotubes in Composites ; Graphene research and applications ; Semiconductor materials and devices
Authors: Shanmugam Vignesh | Khursheed Ahmad | Tae Hwan Oh
Source: Biosensors (review, 2025-08-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Progress in Nickel MOF-Based Materials for Electrochemical Biosensor and Supercapacitor Applications Nickel-based metal-organic frameworks (Ni-MOFs) have received enormous amounts of attention from the scientific community due to their excellent porosity, larger specific surface area, tunable structure, and intrinsic redox properties. In previous years, Ni-MOFs and their hybrid composite materials have been extensively explored for electrochemical sensing applications. As per the reported literature, Ni-MOF-based hybrid materials have been used in the fabrication of electrochemical sensors for the monitoring of ascorbic acid, glucose, L-tryptophan, bisphenol A, carbendazim, catechol, hydroquinone, 4-chlorophenol, uric acid, kaempferol, adenine, <sub>L</sub>-cysteine, etc. The presence of synergistic effects in Ni-MOF-based hybrid materials plays a crucial role in the development of highly selective electrochemical sensors. Thus, Ni-MOF-based materials exhibited enhanced sensitivity and selectivity with reasonable real sample recovery, which suggested their potential for practical applications. In addition, Ni-MOF-based hybrid composites were also adopted as electrode modifiers for the development of supercapacitors. The Ni-MOF-based materials demonstrated excellent specific capacitance at low current densities with reasonable cyclic stability. This review article provides an overview of recent advancements in the utilization of Ni-MOF-based electrode modifiers with metal oxides, carbon-based materials, MXenes, polymers, and LDH, etc., for the electrochemical detection of environmental pollutants and biomolecules and for supercapacitor applications. In addition, Ni-based bimetallic and trimetallic catalysts and their composites have been reviewed for electrochemical sensing and supercapacitor applications. The key challenges, limitations, and future perspectives of Ni-MOF-based materials are discussed. We believe that the present review article may be beneficial for the scientific community working on the development of Ni-MOF-based materials for electrochemical sensing and supercapacitor applications. Supercapacitor ; Nickel ; Electrochemistry ; Biosensor ; Materials science ; Nanotechnology ; Process engineering ; Chemistry ; Metallurgy ; Engineering ; Electrode Supercapacitor Materials and Fabrication ; Electrochemical sensors and biosensors ; Conducting polymers and applications
Authors: Carmen Coppola | Anna Visibelli | Maria Laura Parisi | Annalisa Santucci | Lorenzo Zani | Ottavia Spiga | Adalgisa Sinicropi
Source: npj Computational Materials (article, 2025-02-12)
Field: Chemistry — Analytical Chemistry

A combined ML and DFT strategy for the prediction of dye candidates for indoor DSSCs The excellent ability of dye-sensitized solar cells (DSSCs) to capture ambient light and convert it into electric current makes them attractive power sources for indoor applications, including powering Internet of Things (IoT) devices. In this context, substantial research efforts have been devoted to the discovery of novel organic dyes able to harvest energy from a wide range of indoor light sources at different intensities. However, such activities are often based on trial-and-error procedures which are frequently expensive and time-consuming. Here, Machine Learning (ML) techniques and Density Functional Theory (DFT) methods have been combined in a two-stage approach, with the aim to accelerate the design of new, synthetically accessible organic dyes for indoor DSSC applications. By predicting the power conversion efficiency (PCE) under different indoor light sources and intensities, potentially high-performance organic dyes have been identified. Dye-sensitized solar cell ; Computer science ; Chemistry ; Physical chemistry Dye analysis and toxicity ; Remote-Sensing Image Classification ; Advanced Chemical Sensor Technologies
Authors: Domenico Gioffrè | Pierre Florian | Thomas Pigeon | Pascal Raybaud | Céline Chizallet | Christophe Copéret
Source: Journal of the American Chemical Society (article, 2025-02-14)
Field: Chemistry — Spectroscopy

Classification and Identification of Facet- and Edge-Specific γ-Al <sub>2</sub> O <sub>3</sub> Surface Sites from <sup>1</sup> H/ <sup>27</sup> Al NMR Cross-Signatures and DFT Modeling γ-Al<sub>2</sub>O<sub>3</sub> is used as both a catalyst and a support for catalytic active phases. The properties of γ-Al<sub>2</sub>O<sub>3</sub> have been ascribed to specific surface sites, with varying Al coordination number, acidity, and basicity, depending on the morphology of the material. Here, we combine surface-specific <sup>27</sup>Al{<sup>1</sup>H} 2D high-field NMR (28.2T, 1.2 GHz for <sup>1</sup>H frequency) at fast MAS (50 kHz) to observe four main distinct families of surface Al-OH sites. Comparing the measured NMR signatures (<sup>27</sup>Al δ<sub>iso</sub>, C<sub>Q</sub>, and <sup>1</sup>H δ<sub>iso</sub>) to computed values from a large range of structural DFT models enables to identify specific edge and facet Al-OH surface sites in γ-Al<sub>2</sub>O<sub>3</sub>, including a distinct <sup>[4]</sup>Al-OH site with an unprecedented C<sub>Q</sub> approaching 18 MHz. This molecular-level description of alumina surfaces opens new opportunities to understand its unique properties, such as the stabilization of small particles down to single atoms, central to catalytic processes. Chemistry ; Facet (psychology) ; Identification (biology) ; Crystallography Advanced NMR Techniques and Applications ; Nuclear Physics and Applications ; X-ray Diffraction in Crystallography
Authors: Dan Li | Yunxia Yang | Ruochen Liu | Yufeng Wu | Fu Guo
Source: Polymers (article, 2025-11-20)
Field: Materials Science — Biomaterials

Review of Biopolymer Polyhydroxybutyrate (PHB) and Blends: Modification of Thermal and Mechanical Properties via Additive Manufacturing Processing The non-degradable polymers used in daily and commercial application are generally inexpensive; however, their excessive use leads to extensive environmental damage. In light of this, the demand for bio-derived, biocompatible, and biodegradable polymers increases since these materials are potential alternatives to petroleum-derived polymers. Polyhydroxybutyrate (PHB), a class of highly crystalline thermoplastics derived from natural sources, offer significant environmental advantages over fossil fuel-based polymers due to their inherent biodegradability. This eco-friendly profile has spurred research into their commercial applications, ranging from food packaging to pharmaceuticals. However, processing challenges, particularly for polyhydroxybutyrate (PHB)-including high costs and the requirement for elevated temperatures-remain major obstacles. Additionally, PHB-based products are often brittle and exhibit inferior mechanical properties compared to conventional petroleum-based polymers such as polypropylene and polyethylene. This review comprehensively examines the state-of-the-art processing techniques for PHB and their composites. Key properties, such as mechanical performance, thermal behavior, and degradation characteristics, are scrutinized. Furthermore, the review explores mitigation strategies, such as blending and plasticization, aimed at overcoming the mechanical brittleness while upholding the principles of sustainability and maintaining a low carbon footprint. Polyhydroxybutyrate ; Biopolymer ; Polypropylene ; Polymer ; Brittleness ; Degradation (telecommunications) ; Biodegradable polymer biodegradable polymer synthesis and properties ; Catalysis for Biomass Conversion ; Carbon dioxide utilization in catalysis
Authors: Ya Yao | Xinnian Li | Kim Marie D. Sisican | Rufus Mart Ceasar R. Ramos | Mia Angela N. Judicpa | Si Qin | Jizhen Zhang | Juming Yao | Joselito M. Razal | Ken Aldren S. Usman
Source: Communications Materials (article, 2025-09-29)
Field: Materials Science — Materials Chemistry

Progress towards efficient MXene sensors MXenes, a new class of two-dimensional transition metal carbides and nitrides, have gained significant research attention due to their exceptional physicochemical properties, making them attractive as active materials for sensing applications. These sensors have diverse uses, including gas sensors for pollutants, biosensors for diagnostics, strain sensors for wearables, and optical sensors for light or chemical changes. They leverage on MXene’s unique conductivity, surface and redox reactivity, optoelectronic properties, and thermal behaviour, highlighting their versatility across various technologies. Despite progress, key challenges such as material limitations, processing difficulties, limited real-world testing, and lack of scalable manufacturing, still hinder commercial adoption. This review summarizes the recent progress in MXene-based sensors, examines these challenges, and aims toward the development of cost-effective, high-performance sensors for soft electronics. It also provides guidance for the future development of more efficient sensors and aims to inspire innovations in the field. The unique properties of MXenes make them suitable for various sensors, but scalability challenges persist. This Review focuses on overcoming these barriers to guide the development of cost effective, high-performance sensors for soft electronics. MXenes ; Leverage (statistics) ; Scalability ; Key (lock) ; Optical sensing MXene and MAX Phase Materials ; 2D Materials and Applications ; Advanced Memory and Neural Computing
Authors: Amir Mehrabianbardar | Mohammadali Shirinbayan | Zouhaier Jendli | Stéphane Gillet | Samia Nouira | Joseph Fitoussi
Source: International Journal of Material Forming (article, 2025-08-27)
Field: Materials Science — Materials Chemistry

A review: challenges, processes, and innovations in high-pressure hydrogen storage technologies Abstract Hydrogen-powered vehicles are set to become a viable alternative for many of the cars currently on the roads. However, even if hydrogen offers a promising eco-friendly solution for the energy transition, several issues related to its storage and delivery need to be resolved in order to predict its wide use in both stationary and automotive applications. Hydrogen has the lowest volumetric energy density of all commonly used fuels (0.01079 MJ/L at atmospheric pressure). However, compression emerges as a direct and effective solution to this issue, with high pressures capable of significantly enhancing hydrogen's energy density, thereby augmenting its practicality. The energy densities achievable under high pressure are indeed impressive, making hydrogen highly practical. In mobile applications, hydrogen is typically stored as a gas in high-pressure composite overwrapped pressure vessels (COPVs). To achieve optimal functionality for high-pressure applications, two fundamental objectives must be met: ensuring exceptional structural integrity and maximizing gas impermeability. The commercialization of these vessels therefore presents a range of engineering challenges, including the development of advanced manufacturing techniques, the enhancement of structural properties, and the selection of appropriate materials, among others. The trend towards high-pressure hydrogen storage tanks is characterized by low cost, lightweight, and favorable safety performance. Consequently, the development of an efficient, sustainable, and safe high-pressure hydrogen storage method is a crucial focus of recent research, aiming to optimize hydrogen's utility in various applications. This review summarizes the latest developments in the most established hydrogen compression technologies. Hydrogen storage ; Computational intelligence ; Materials science ; Computer science ; Metallurgy ; Artificial intelligence Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Ammonia Synthesis and Nitrogen Reduction
Authors: Yuen T. Ngai | David C.W. Lau | Parul Mittal | Peter Hoffmann
Source: Analytical Science Advances (review, 2025-05-10)
Field: Chemistry — Spectroscopy

Mini Review: Highlight of Recent Advances and Applications of MALDI Mass Spectrometry Imaging in 2024 Matrix-assisted laser desorption/ionisation mass spectrometry imaging (MALDI-MSI) is an emerging imaging tool that allows visualisation of hundreds of analytes unbiasedly in a single experiment. This paper highlights the adaptations of MALDI-MSI in different context in 2024, such as clinical diagnostic, pharmacology, forensics applications, plant metabolism and biology. Challenges and advancements were also discussed regarding sample preparation, instrumentations, data analysis, and integration of machine learning in the trend of single cell resolution and multi-omics. There are still rooms for improvements in sensitivity, spatial resolution, acquisition algorithm and data integration across multi-omics data to enable MALDI-MSI at subcellular level. Mass spectrometry imaging ; MALDI imaging ; Context (archaeology) ; Computer science ; Mass spectrometry ; Data science ; Data acquisition ; Computational biology ; Matrix-assisted laser desorption/ionization ; Chemistry ; Desorption ; Biology ; Chromatography Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Advanced Proteomics Techniques and Applications