jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Quentin Pessemesse | Skyler D. Mendozza | Jesse L. Peltier | Elguja Gojiashvili | Anne K. Ravn | Jan Lorkowski | Milan Gembický | Sourav S. Bera | Pierre‐Adrien Payard | Keary M. Engle | Rodolphe Jazzar
Source: Angewandte Chemie (article, 2025-01-16)
Field: Chemistry — Inorganic Chemistry

Harnessing Multi‐Center‐2‐Electron Bonds for Carbene Metal‐Hydride Nanocluster Catalysis Abstract N ‐Heterocyclic carbene (NHC) ligands possess the ability to stabilize metal‐based nanomaterials for a broad range of applications. With respect to metal‐hydride nanomaterials, however, carbenes are rare, which is surprising if one considers the importance of metal‐hydride bonds across the chemical sciences. In this study, we introduce a bottom‐up approach that leverages preexisting metal‐metal m‐center‐n‐electron ( m c‐ n e) bonds to access a highly stable cyclic(alkyl)amino carbene (CAAC) copper‐hydride nanocluster, [(CAAC) 6 Cu 14 H 12 ][OTf] 2 with superior stability compared to Stryker's reagent, a popular commercial phosphine‐based copper hydride catalyst. Density functional theory (DFT) calculations reveal that the enhanced stability stems from hydride‐to‐ligand backbonding with the π‐accepting carbene. This new cluster emerges as an efficient and selective copper‐hydride pre‐catalyst, thereby providing a bench‐stable alternative for catalytic applications. Carbene ; Hydride ; Catalysis ; Center (category theory) ; Chemistry ; Metal ; Photochemistry ; Crystallography ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Chemical Reactions and Isotopes ; Carbon dioxide utilization in catalysis
Authors: John H. Hymel | Jesse G. McDaniel
Source: The Journal of Physical Chemistry C (article, 2025-08-28)
Field: Chemistry — Electrochemistry

ECE vs DISP Mechanisms in Anodic Electrolysis of Benzyl Alcohols: Computational Prediction of Microscopic Rate Constants The heterogeneous nature of electrochemical reactions entails unique kinetic control of product yield/selectivity as compared with corresponding homogeneous oxidation/reduction reactions. In direct electrolysis, subsequent elementary steps following the initiating electron transfer may also occur heterogeneously at the electrode surface or homogeneously within the bulk electrolyte, often via a disproportionation step for secondary electron transfer; kinetic control of this branching may have important consequences for product selectivity/yield, due to differences in lifetimes of reactive radical intermediates. In this work, we use computer simulations to predict microscopic rate constants governing the heterogeneous "ECE" electrochemical oxidation of para-methoxybenzyl alcohol to its corresponding aldehyde at a working carbon anode within an aqueous electrolyte. Molecular dynamics simulations are conducted to model the full electrochemical cell at atomistic resolution under conditions approximating controlled potential electrolysis, from which rate constants are predicted via a combination of direct dynamics and free energy sampling methods. Density functional theory-based quantum mechanics/molecular mechanics (DFT-QM/MM) simulations are performed to predict free energy barriers for deprotonation of the cation radical intermediate within the electrical double layer environment. We demonstrate how strong solvophobic forces lead to residence times of ten(s) of nanoseconds for the electrogenerated cation radical intermediates to reside within the anodic double layer, and the relative deprotonation rate is a key factor dictating the heterogeneous vs homogeneous reaction branching. We predict a compelling double-layer modulation for the cation radical deprotonation rate with NaOAc aqueous electrolyte, arising from a combination of preformed "encounter pairs" via ionic interactions and reduction in activation barrier via stereoelectronic effects. Our computational study of this prototypical electrolysis reaction illustrates the substantial role of reaction conditions (solvent, electrolyte, and overpotential) on the microscopic rate constants that kinetically control the reaction pathway/outcome. Electrolysis ; Anode ; Reaction rate constant ; Chemistry ; Physical chemistry ; Physics ; Kinetics ; Electrode Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Ionic liquids properties and applications
Authors: Tim Steeger | Raphael L. Streng | Anatoliy Senyshyn | Vadim Dyadkin | Xaver Lamprecht | R. S. List | Aliaksandr S. Bandarenka
Source: ChemElectroChem (article, 2025-04-14)
Field: Materials Science — Polymers and Plastics

Controlling the Morphology and Electrochemical Properties of Electrodeposited Nickel Hexacyanoferrate In recent years, Prussian blue analogs (PBAs) have gained significant attention due to their broad applicability. The synthesis routines of this material class have been shown to allow for great tunability by varying the corresponding parameters. The control of crystal phase, defect, and water content, as well as electrochemical properties, have been studied extensively for the state‐of‐the‐art coprecipitation method. In turn, electrochemical deposition, which is particularly suited for thin‐film production, remains mainly underexplored. This study investigates the effects of synthesis temperature, scan rate, precursor concentration, and supporting electrolyte pH on nickel hexacyanoferrate (NiHCF) films electrodeposited onto a high surface area carbon‐based substrate via cyclic voltammetry. Electrochemical analysis and morphological characterization reveal that higher deposition temperatures increase cation‐specific capacity, influence NiHCF coverage, and promote larger, more crystalline structures. Scan rate, precursor concentration, and pH variations further demonstrate the correlation between deposition parameters, crystallite size, and NiHCF structure. These findings highlight the tunability of electrodeposited PBAs for tailored electrochemical performance and morphology. Nickel ; Morphology (biology) ; Electrochemistry ; Materials science ; Metallurgy ; Chemical engineering ; Chemistry ; Electrode ; Biology ; Physical chemistry ; Zoology ; Engineering Conducting polymers and applications ; Advancements in Battery Materials ; Advanced battery technologies research
Authors: Yifei Xu | Yunze Qiu | Hai Xiao | Bingjun Xu
Source: ChemRxiv (preprint, 2025-02-13)
Field: Chemistry — Electrochemistry

Deconvolute the Impact of Microenvironment on Proton-Coupled Electron Transfers at Electrochemical Interfaces Microenvironment at electrochemical interfaces has a critical impact on the elec-trode-mediated proton-coupled electron transfer (PCET) processes. However, understanding the convoluted effects by microenivornment remains challenging, and deploying the electron tranfer theory of the Marcus-Hush-Chidsey (MHC) framework is limited by its elusive link to experimentally accessible variables other than reaction rates. Herein, we report a general mech-anistic framework based on the MHC theory to deconvolute the effects of microenvironment on the interfacial PCET processes in terms of experimentally accessible variables, as illustrated by the model system of the cation effect on Au-catalyzed CO2 reduction reaction, for which we rationalize the trends by both inorganic and organic cations in a unified picture formulated by hydration free energy of cation and surface charge density. Proton ; Electrochemistry ; Electron ; Chemistry ; Physics ; Nuclear physics ; Electrode ; Physical chemistry Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Molecular Junctions and Nanostructures
Authors: Hongping Liang | Lanpeng Guo | Yue Niu | Zilun Tang | Zhenting Zhao | Haijuan Mei | Ru Fang | Chen Liu | Weiping Gong
Source: Nanomaterials (article, 2025-05-27)
Field: Materials Science — Materials Chemistry

High-Sensitivity, Low-Hysteresis, Flexible Humidity Sensors Based on Carboxyl-Functionalized Reduced-Graphene Oxide/Ag Nanoclusters The measurement of humidity is of great significance for precision instruments, semiconductor integrated circuits, and element manufacturing factories. The oxygen-containing groups and noble metals in graphene-based sensing materials can significantly influence their humidity-sensing performance. Herein, 1,3,5-benzenetricarboxylic acid-functionalized reduced graphene oxide (H3BTC-rGO) loaded with Ag nanocluster nanocomposites (H3BTC-rGO/Ag) was synthesized via a facile one-step reduction method. The H3BTC-rGO/Ag-based sensor exhibited excellent humidity-sensing performance, including a higher sensitivity of 88.9% and a faster response/recovery time of 9 s/16 s towards 50% RH than those of other GO-, rGO-, and H3BTC-rGO-based sensors. The proposed humidity sensor was tested in the range of 0% to 100% RH and showed excellent sensitivity even at a low relative humidity of 0-10% or a high relative humidity of 90-100%. In addition, the H3BTC-rGO/Ag-based sensor had excellent selectivity, reliable repeatability, and good stability over 30 days under different relative humidities. Compared with H3BTC-rGO-200, the H3BTC-rGO/Ag-0.25-based sensor exhibited a low hysteresis of less than ±5% RH. The high performance was ascribed to the high density of the carboxyl groups and good conductivity of H3BTC-rGO, as well as the catalytic role of the Ag nanoclusters, resulting in high water adsorption rates. The potential applications of the H3BTC-rGO/Ag-based humidity sensor in human exhalation monitoring are also discussed. This work provides a reference for the application of graphene-based flexible sensors in monitoring very wet and dry environments. Nanoclusters ; Graphene ; Hysteresis ; Materials science ; Oxide ; Sensitivity (control systems) ; Humidity ; Nanotechnology ; Chemical engineering ; Optoelectronics ; Electronic engineering ; Metallurgy ; Condensed matter physics ; Engineering Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Gas Sensing Nanomaterials and Sensors
Authors: Yilin Wu | Qilong Sun | Xiaoyun Long | Jianlong Ge
Source: Polymer Composites (article, 2025-07-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis and Electromagnetic Wave Absorbing Properties of <scp>FeCoNi</scp> Nanoparticle‐Bacterial Cellulose Based Carbon Materials ABSTRACT In recent years, the rapid advancement of electronic devices and communication technology has led to a significant increase in electromagnetic radiation, necessitating the development of efficient electromagnetic wave absorbing materials. By incorporating iron, cobalt, and nickel nanoparticles (FeCoNi nanoparticles) into carbon materials, the magnetic loss characteristics and electromagnetic wave absorption capability of the material were significantly improved. This investigation utilized a hydrothermal method to synthesize bacterial cellulose‐derived three‐dimensional carbon materials loaded with FeCoNi nanoparticles (C@FeCoNi) with varying bacterial cellulose (BC) contents, and their electromagnetic wave absorption properties were evaluated. The results indicated that C@FeCoNi‐60 exhibited optimal absorption performance, with a minimum reflection loss of −46.4 dB at 3 mm thickness and 8.8 GHz frequency and an effective absorption bandwidth of 3.35 GHz (7.78 to 11.13 GHz). The exceptional absorption performance of this composite was attributed primarily to the synergistic effects of multiple internal reflections, dipole polarization, conductive loss, and interfacial polarization. This study offers a valuable approach for developing efficient electromagnetic wave‐absorbing materials. Materials science ; Cellulose ; Nanoparticle ; Bacterial cellulose ; Carbon fibers ; Composite material ; Carbon Nanoparticles ; Chemical engineering ; Nanotechnology ; Composite number Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Metamaterials and Metasurfaces Applications
Authors: Pouria Sarihi | Mohammad Reza Afshar Mogaddam | Mir Ali Farajzadeh | Aysa Abbasalizadeh | Ali Fathi | Mahboob Nemati | Afshin Gharekhani
Source: Journal of Separation Science (review, 2025-11-01)
Field: Chemistry — Analytical Chemistry

A Facile Dispersive Solid Phase Extraction of Vancomycin From Plasma and Deionized Water Samples Using UiO‐66‐NH <sub>2</sub> Metal–Organic Framework Prior to HPLC‐MS/MS Determination A simple, accurate, cost-effective, and sensitive analysis method for the determination of vancomycin in plasma samples has been reported using high-performance liquid chromatography-tandem mass spectrometry. UiO-66-NH<sub>2</sub> metal-organic framework was synthesized through a hydrothermal method, 5 mg of this compound was introduced into 5 mL of model solution or pretreated plasma adjusted to a pH of 8. The mixture was vortexed for 1 min and then the sorbent particles were separated by centrifugation. The upper phase of sorbents was removed and the analytes adsorbed were eluted by a 250 µL mixture of deionized water (pH 2) and methanol at a 1:1 ratio, v/v, under vortexing for 4 min from the sorbent surface. After centrifugation, the eluent was analyzed by the determination system. The synthesized nanoparticles underwent characterization using X-ray diffraction, Fourier transform infrared spectrometry, and scanning electron microscopy. To achieve optimal efficacy, optimization was carried out at every stage of the project, encompassing adsorption, extraction, and desorption processes. Approved validation data consisting of method detection limit (22 and 225 ng/mL in deionized water and plasma, respectively) and limit of quantification (73 and 774 ng/mL in deionized water and plasma, respectively), a wide linear range of the calibration curve (73-250 ng/mL and 774-1250 ng/mL in deionized water and plasma, respectively), and low relative standard deviations for interday and intraday precisions (≤ 4.8%) were obtained by the method. The proposed method can be successfully applied in the analysis for the determination of vancomycin in plasma and deionized water samples. Detection limit ; Elution ; Sorbent ; Calibration curve ; Extraction (chemistry) ; Solid phase extraction ; Analytical Chemistry (journal) ; Adsorption ; Analyte Analytical chemistry methods development ; Analytical Chemistry and Chromatography ; Ionic liquids properties and applications
Authors: M. Shivakumar | Sanjay Jayaram | Madhuchandra Kenchegowda | Riyaz Ali M. Osmani | Mohamed Rahamathulla | Shilpa Palaksha | Rutuja Harishchandra Yadav | H.V. Gangadharappa
Source: Health Nanotechnology (article, 2025-12-11)
Field: Materials Science — Materials Chemistry

Layered double hydroxides based nanomaterials: recent advances in drug delivery and biomedical applications Layered double hydroxides (LDHs) are anionic clays composed of positively charged metal hydroxide layers intercalated with charge-balancing anions. These inorganic nanomaterials have attracted significant attention due to their tunable physicochemical properties, high anion exchange capacity, and structural versatility, making them valuable in various chemical and biomedical applications. This review explores LDH synthesis techniques, including co-precipitation, sol-gel, ion exchange, and mechanochemical approaches, highlighting their ability to engineer controlled pore structures and tailored functionalities. Their applications extend beyond nanomedicine, including catalysis, polymer composites, environmental remediation, and targeted drug delivery. LDH-based nanocomposites demonstrate promising potential for cancer therapy, gene delivery, biosensing, and tissue engineering, offering advantages such as biocompatibility, low toxicity, and structural memory effects. Furthermore, we discuss emerging interdisciplinary applications, including LDH-polymer hybrids, enzyme immobilization, and smart nanocarriers for controlled release. The review concludes with future perspectives on developing LDH-based functional materials for sustainable chemistry, biomedical advancements, and catalysis. Layered double hydroxides ; Nanocarriers ; Drug delivery ; Hydroxide ; Nanomaterials ; Nanocomposite ; Polymer ; Cancer therapy Layered Double Hydroxides Synthesis and Applications ; Carbon and Quantum Dots Applications ; Fluoride Effects and Removal
Authors: Kobe Samuel Mojapelo | Williams Kehinde Kupolati | Everardt Andre Burger | Julius Musyoka Ndambuki | Jacques Snyman | Emmanuel Rotimi Sadiku
Source: Biopolymers (review, 2025-11-01)
Field: Materials Science — Polymers and Plastics

Recent Progress in Preparation, Improvement and Applications of Green Polymer Composites Green polymer composites (GPCs) are increasingly recognised as sustainable alternatives to traditional petroleum-based materials, effectively addressing critical environmental challenges, such as plastic pollution and carbon emissions. These composites include biodegradable polymers, natural fibres, and nanomaterials, which enhance their mechanical properties, durability, and eco-friendly disposal options. However, their widespread industrial adoption faces challenges related to cost, scalability, fibre-matrix compatibility, and regulatory compliance. This study provides a comprehensive review of recent advancements in GPCs, focusing on the preparation methods, reinforcement strategies, and significant performance improvements. Techniques such as melt blending, compression moulding, and additive manufacturing have notably enhanced interfacial bonding and thermal stability. Comparative analyses indicate that GPCs can achieve up to a 30% increase in tensile strength and a 40% reduction in carbon footprint compared with conventional composites. Despite these advantages, ongoing concerns regarding manufacturing costs, processing limitations, and recyclability highlight the necessity for further optimisation. GPCs have diverse applications in various industries, including the automotive sector, biomedicine and scaffolds, packaging and coatings, and constructing reinforced polymer composites for structural applications. Practical implementation must overcome cost barriers and ensure compliance with the global sustainability regulations. Future research should prioritise enhancing the economic viability of GPCs and conducting life cycle assessments (LCA). Carbon footprint ; Automotive industry ; Sustainability ; Life-cycle assessment ; Ecological footprint ; Ultimate tensile strength ; Environmental pollution ; Greenhouse gas Natural Fiber Reinforced Composites ; Fiber-reinforced polymer composites ; Polymer crystallization and properties
Authors: Abdul Hamid Malhan | Krishnan Thirumoorthy
Source: Frontiers in Chemistry (article, 2025-10-31)
Field: Materials Science — Materials Chemistry

Catalytic hydrogenation of alkyne with planar tetracoordinate carbon in CAl3MgH2¯ system The present work reports the catalytic function of the planar tetracoordinate carbon (ptC) molecule, CAl<sub>3</sub>MgH<sub>2</sub>¯, for the first time. The hydrogenation of alkyne and alkene using CAl<sub>3</sub>MgH<sub>2</sub>¯ as a catalyst has been computationally examined through density functional theory calculations. Various quantum chemical tools are employed to analyze the reaction pathways systematically. The study also highlights that the reaction is favourable in the gas phase as compared to the solvent phase, suggesting the practical feasibility of using the CAl<sub>3</sub>MgH<sub>2</sub> <sup>-</sup> catalyst in the industry. Intrinsic reaction coordinate analysis confirms that the transition states are truly connected to the local minima. Furthermore, natural atomic charges and elongated bond lengths confirm the heterolytic cleavage of H<sub>2</sub>. Non-covalent interaction analysis illustrates the significant role of van der Waals interactions in coordinating reactants and stabilizing products. This study highlights the potential of the ptC molecule CAl<sub>3</sub>MgH<sub>2</sub> <sup>-</sup> as a catalyst for hydrogenation reactions, eventually opening up new avenues for planar hypercoordinate and main-group metal-based catalysts. Tetracoordinate ; Alkyne ; Catalysis ; Heterolysis ; Alkene ; Density functional theory ; Carbon fibers ; Molecule ; Transition state Hydrogen Storage and Materials ; Organoboron and organosilicon chemistry ; Boron and Carbon Nanomaterials Research
Authors: Anil Kumar | Saurabh Thoravat | Jae Hyun Yun | Rahmatul Hidayati | Jun‐Young Park | Hyungyu Jin | Jin Hee Kim | Jong‐Soo Rhyee
Source: Energy Materials (article, 2025-05-19)
Field: Materials Science — Materials Chemistry

Improved thermoelectric performance by grain connectivity in bismuth antimony telluride composite with metallic high-entropy alloy nanoparticles We investigated the anisotropic thermoelectric properties of Bi0.4Sb1.6Te3 (BST) composites with heavy metallic high-entropy alloy TaNb2HfZrTi (HEAx) (x = 0, 0.1, 0.5, and 1.0 vol%), synthesized by ball-milling, mixing, and hot-press sintering method. The HEA additions below 1.0 vol% in the BST+HEAx samples do not contribute to the change of Seebeck coefficients, carrier concentrations, and Fermi energies. Besides, electrical conductivity in the parallel (Pa) direction to the press direction was significantly enhanced due to an increased carrier mean free path (λ e) from 10.4 nm (x = 0) to 13.6 nm (x = 0.5). This enhanced λ e is attributed to metallic HEA nanoparticles that improve electrical grain connectivity, particularly in the Pa-direction. The lattice thermal conductivities in the Pa-direction of the BST+HEAx samples decreased at x = 0.1 vol% by significant phonon scattering, followed by an increase at higher HEA concentrations (0.5 vol% to 1.0 vol%), which is consistent with the values of the phonon mean free path. The phonon mean free path and lattice thermal conductivity of the composites indicate the synergistic competition between the phonon scattering and the grain connectivity in the Pa-direction. As a result, the thermoelectric figure of merit in the Pa-direction improved from 1.09 (x = 0) to 1.33 (x = 0.1 vol%) at 350 K. These findings suggest that incorporating heavy metallic HEA nanoparticles is a promising strategy to improve the performance of the anisotropic thermoelectric materials and other systems sensitive to grain connectivity. Antimony ; Bismuth ; Materials science ; Alloy ; Thermoelectric effect ; Composite number ; Metallurgy ; Bismuth telluride ; Thermoelectric materials ; Composite material ; Thermodynamics ; Physics Advanced Thermoelectric Materials and Devices ; High Entropy Alloys Studies ; Optical properties and cooling technologies in crystalline materials