jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kun‐Ting Song | Peter M. Schneider | Ivo Grabovac | Batyr Garlyyev | Sebastian Watzele | Aliaksandr S. Bandarenka
Source: ChemElectroChem (article, 2025-01-31)
Field: Chemistry — Electrochemistry

Influence of the Electrolyte pH on the Double Layer Capacitance of Polycrystalline Pt and Au Electrodes in Acidic Solutions Abstract A deeper understanding of electrified solid/liquid interfaces of polycrystalline materials is crucial for optimizing energy conversion and storage devices, such as fuel cells, electrolyzers, and supercapacitors. After more than a century of research, the double‐layer capacitance (C DL ) has proven to be one of the few relatively easily experimentally accessible quantitative measures for characterizing such interfaces. However, despite their great importance, systematic C DL measurements are still not frequently associated with other interfacial properties. This work investigates the effect of the electrolyte pH on the C DL for polycrystalline platinum (Pt(pc)) and gold (Au(pc)) electrodes using cyclic voltammetry and impedance spectroscopy in acidic solutions with a pH ranging from 0 to 2 without adding any supporting electrolyte. Interestingly, under these conditions, the C DL for the Pt(pc) electrode increases with increasing electrolyte pH, while the C DL for the Au(pc) electrode shows the opposite trend. The increasing trend for Pt(pc) cannot be quantitatively described by the classical Stern model due to the stronger adsorption phenomenon on Pt surfaces. Moreover, positive linear trends with pH were found for the potentials of minimum C DL values and the potentials of maximum entropy for both electrodes, which closely correlate with reaction activities. However, the transition potentials of the constant phase element exponent (an element commonly used to approximate the behavior of the double layer in experiments) are only observed for the Pt electrode due to the phase transitions within the hydrogen adsorption/desorption and double‐layer regions. These findings pose an important step toward revealing the interplay between essential interfacial parameters, which is crucial for a complete understanding of the electrical double layer. Electrolyte ; Constant phase element ; Electrode ; Cyclic voltammetry ; Dielectric spectroscopy ; Double-layer capacitance ; Capacitance ; Supercapacitor ; Platinum ; Desorption ; Standard hydrogen electrode ; Adsorption ; Crystallite ; Chemistry ; Analytical Chemistry (journal) ; Electrode potential ; Double layer (biology) ; Materials science ; Electrochemistry ; Layer (electronics) ; Reference electrode ; Nanotechnology ; Physical chemistry ; Chromatography ; Crystallography ; Catalysis Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Electrodeposition and Electroless Coatings
Authors: Maria Kousi | Natasa P. Kalogiouri | Victoria Samanidou
Source: Journal of Separation Science (review, 2025-02-01)
Field: Chemistry — Analytical Chemistry

Recent Advances in Bioanalysis of Cephalosporins Toward Green Sample Preparation This review highlights recent advances in the bioanalysis of cephalosporins using liquid chromatographic methods, focusing on green sample preparation (GSP) techniques. Cephalosporins, a class of β-lactam antibiotics, are critical in combating bacterial infections but present challenges related to drug resistance and toxicity. This article evaluates various sample preparation methods, including solid-phase extraction, solid-phase microextraction, and protein precipitation, which have been employed in the extraction and quantification of cephalosporins from biological matrices. Special attention is given to the optimization of critical parameters, such as pH, extraction solvents, and purification techniques to maximize analytes' recovery and sensitivity. Emerging trends in GSP, such as the use of molecularly imprinted polymers and miniaturized processing devices, are also discussed. The review underscores the growing importance of integrating environmentally friendly approaches in cephalosporin bioanalysis, paving the way for future innovations in bioanalytical research. Bioanalysis ; Sample preparation ; Cephalosporin ; Solid phase extraction ; Protein precipitation ; Chromatography ; Molecularly imprinted polymer ; Biochemical engineering ; Extraction (chemistry) ; Analyte ; Chemistry ; Nanotechnology ; Materials science ; Antibiotics ; Engineering ; Organic chemistry Analytical chemistry methods development ; Antibiotics Pharmacokinetics and Efficacy ; Biosimilars and Bioanalytical Methods
Authors: Sourav Dey | José J. Baldoví
Source: Inorganic Chemistry Frontiers (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent advances in computational modelling of mononuclear actinide single molecule magnets In this review, we have highlighted computational studies on actinide-based mononuclear single-molecule magnets, focusing on compounds containing the elements U, Np, Pu, and Cf. Actinide ; Magnet ; Molecule ; Materials science ; Computational chemistry ; Chemistry ; Nuclear chemistry ; Engineering ; Mechanical engineering ; Organic chemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Advanced NMR Techniques and Applications
Authors: Xianzhe Yu | Qin Zhang | Leibo Wang | Yan Zhang | Lingling Zhu
Source: Experimental Hematology and Oncology (review, 2025-04-30)
Field: Materials Science — Biomaterials

Engineered nanoparticles for imaging and targeted drug delivery in hepatocellular carcinoma Liver cancer, notably hepatocellular carcinoma (HCC), poses a significant global health burden due to its high fatality rates. Conventional antitumor medications face challenges, including poor targeting, high toxicity, and drug resistance, leading to suboptimal clinical outcomes. This review focused on nanoparticle use in diagnosing and delivering medication for HCC, aiming to advance the development of nanomedicines for improved treatment outcomes. As an emerging frontier science and technology, nanotechnology has shown great potential, especially in precision medicine and personalized treatment. The success of nanosystems is attributable to their smaller size, biocompatibility, selective tumor accumulation, and lower toxicity. Nanoparticles, as a central part of nanotechnology innovation, have emerged in the field of medical diagnostics and therapeutics to overcome the various limitations of conventional chemotherapy, thus offering promising applications for improved selectivity, earlier and more precise diagnosis of cancers, personalized treatment, and overcoming drug resistance. Nanoparticles play a crucial role in drug delivery and imaging of HCC, with the body acting as a delivery system to target and deliver drugs or diagnostic reagents to specific organs or tissues, helping to accurately diagnose and target therapies while minimizing damage to healthy tissues. They protect drugs from early degradation and increase their biological half-life. Hepatocellular carcinoma ; Drug delivery ; Targeted drug delivery ; Drug ; Cancer research ; Nanotechnology ; Medicine ; Oncology ; Materials science ; Pharmacology Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Phagocytosis and Immune Regulation
Authors: Mohammed Nissar | K N Chethan | Yashaswini Anantsagar Birjerane | Shantharam Patil | Sawan Shetty | AK Das
Source: Journal of Composites Science (article, 2025-09-26)
Field: Materials Science — Polymers and Plastics

Coconut Coir Fiber Composites for Sustainable Architecture: A Comprehensive Review of Properties, Processing, and Applications The growing need for sustainable materials in architecture has sparked significant interest in natural-fiber-based composites. Among these, coconut coir, a by-product of the coconut industry, has emerged as a promising raw material owing to its abundance, renewability, and excellent mechanical properties. The promise of coir-based composites in architecture is highlighted in this review, which also looks at their problems, advantages for the environment, manufacturing processes, and mechanical, thermal, and acoustic performances. The fibrous shape of the coir provides efficient thermal and acoustic insulation, while its high lignin concentration guarantees stiffness, biological resistance, and dimensional stability. Fiber-matrix adhesion and durability have improved owing to advancements in treatment and environmentally friendly binders, opening up the use of cement, polymers, and hybrid composites. In terms of the environment, coir composites promote a biophilic design, reduce embodied carbon, and decrease landfill waste. Moisture sensitivity, inconsistent fiber quality, and production scaling are obstacles; however, advancements in hybridization, grading, and nanotechnology hold promise. This review provides comprehensive, architecture-focused review that integrates material science, fabrication techniques, and real-world architectural applications of coir-based composites. Coir-based composites have the potential to be long-lasting, sustainable substitutes for conventional materials in climate-resilient architectural design if they are further investigated and included in green certification programs and the circular economy. Coir ; Environmentally friendly ; Raw material ; Sustainable design ; Fiber ; Durability ; Sustainability ; Sustainable production Natural Fiber Reinforced Composites ; Nanocomposite Films for Food Packaging ; Advanced Cellulose Research Studies
Authors: Norah A. AlJunaydil | Rhodanne Nicole A. Lambarte | Terrence S. Sumague | Osama Alghamdi | Abdurahman A. Niazy
Source: International Journal of Molecular Sciences (article, 2025-01-20)
Field: Materials Science — Biomaterials

Lovastatin and Resveratrol Synergistically Improve Wound Healing and Inhibit Bacterial Growth Wound healing is a complex physiological process, with scarring and infection caused by <i>Staphylococcus aureus</i> and <i>Pseudomonas aeruginosa</i> being the most common complications. The reutilization of known medications has received increased attention for their role in cell function as small molecules. Examples of these include lovastatin, a cholesterol-lowering agent, and resveratrol, which have multiple biological properties. Both molecules have been reported to improve wound healing and possess antibacterial properties, with conflicting results. The wound-healing capabilities of human mesenchymal stem cells were evaluated after exposure to lovastatin, resveratrol, and their combination through scratch test, migrations assay, and qPCR. Protein docking was performed to assess the lovastatin/resveratrol combination as potential wound-healing targets. AlamarBlue assay was used to determine cell viability. Additionally, the impact of lovastatin and resveratrol combination to inhibit the growth of <i>S. aureus</i> and <i>P. aeruginosa</i> was tested using broth microdilution test and checkerboard assay to determine synergism. The combination of lovastatin 0.1 μM and resveratrol 0.1 μM synergistically improved wound healing and demonstrated an additive effect against <i>S. aureus</i> and <i>P. aeruginosa</i>, presenting potential antibacterial applications. Lovastatin ; Resveratrol ; Wound healing ; Pseudomonas aeruginosa ; Staphylococcus aureus ; Pharmacology ; Viability assay ; Microbiology ; Chemistry ; Medicine ; Biology ; Cell ; Biochemistry ; Bacteria ; Cholesterol ; Immunology Silk-based biomaterials and applications ; Wound Healing and Treatments ; Antimicrobial Peptides and Activities
Authors: Timo Lebeda | Stephan Kümmel
Source: Physical review. B./Physical review. B (article, 2025-04-18)
Field: Materials Science — Materials Chemistry

Meta-GGA that describes weak interactions in addition to bond energies and band gaps We show that the recently proposed Lebeda-Aschebrock-Kümmel (LAK) meta-generalized gradient approximation, the accuracy of which was previously established for atomization energies, bond lengths, and band gaps, also captures weak interactions near equilibrium without a dispersion correction. We discuss how this is achieved. Furthermore, we show that among the semilocal cost pure functionals, LAK is the one that reaches the highest accuracy for the large GMTKN55 database for general thermochemistry and kinetics. Next, we explain the design strategy of enhancement factor engineering. Its key idea is to complement exact constraints with construction principles. Finally, we discuss areas of research in which the use of LAK may offer advantages over existing functionals. Bond ; Bond energy ; Physics ; Business ; Quantum mechanics ; Molecule 2D Materials and Applications ; Ga2O3 and related materials ; Inorganic Fluorides and Related Compounds
Authors: Ludovico Musenich | Daniele Origo | Filippo Gallina | Markus J. Buehler | Flavia Libonati
Source: Advanced Functional Materials (article, 2025-01-20)
Field: Materials Science — Biomaterials

Revealing Diatom‐Inspired Materials Multifunctionality Abstract Diatoms have been described as “nanometer‐born lithographers” because of their ability to create sophisticated 3D amorphous silica exoskeletons. The hierarchical architecture of these structures provides diatoms with mechanical protection and the ability to filter, float, and manipulate light. Therefore, they emerge as an extraordinary model of multifunctional materials from which to draw inspiration. In this paper, numerical simulations, analytical models, and experimental tests are used to unveil the structural and fluid dynamic efficiency of the Coscinodiscus species diatom. Then a novel 3D printable multifunctional biomimetic material is proposed for applications such as porous filters, heat exchangers, drug delivery systems, lightweight structures, and robotics. The results demonstrate Nature's role as a materials designer for efficient and tunable systems and highlight the potential of diatoms for engineering materials innovation. Additionally, this paper lays the foundation to extend the structure‐property characterization of diatoms. Materials science ; Diatom ; Nanotechnology ; Polymer science ; Ecology ; Biology Diatoms and Algae Research ; Paleontology and Stratigraphy of Fossils ; Calcium Carbonate Crystallization and Inhibition
Authors: Michael A. Pence | Gavin Hazen | Joaquín Rodríguez‐López
Source: Analytical Chemistry (article, 2025-03-07)
Field: Materials Science — Materials Chemistry

Closed-Loop Navigation of a Kinetic Zone Diagram for Redox-Mediated Electrocatalysis Using Bayesian Optimization, a Digital Twin, and Automated Electrochemistry Molecular electrocatalysis campaigns often require tuning multiple experimental parameters to obtain kinetically insightful electrochemical measurements, a prohibitively time-consuming task when performing comprehensive studies across multiple catalysts and substrates. In this work, we present an autonomous workflow that combines Bayesian optimization and automated electrochemistry to perform fully unsupervised cyclic voltammetry (CV) studies of molecular electrocatalysis. We developed CV descriptors that leveraged the conceptual framework of the EC' (where EC' denotes an electrochemical step followed by a catalytic chemical step) kinetic zone diagram to enable efficient Bayesian optimization. The CV descriptor's effect on optimization performance was evaluated using a digital twin of our autonomous experimental platform, quantifying the accuracy of obtained kinetic values against the known ground truth. We demonstrated our platform experimentally by performing autonomous studies of TEMPO-catalyzed ethanol and isopropanol electro-oxidation, demonstrating rapid identification of kinetically insightful conditions in 10 or less iterations through the closed-loop workflow. Overall, this work highlights the application of autonomous electrochemical platforms to accelerate mechanistic studies in molecular electrocatalysis and beyond. Chemistry ; Electrocatalyst ; Redox ; Electrochemistry ; Kinetic energy ; Bayesian optimization ; Diagram ; Bayesian probability ; Combinatorial chemistry ; Biological system ; Electrode ; Inorganic chemistry ; Physical chemistry ; Artificial intelligence ; Computer science Machine Learning in Materials Science ; Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion
Authors: Mads-Peter Verner Christiansen | Bjørk Hammer
Source: The Journal of Chemical Physics (article, 2025-05-08)
Field: Materials Science — Materials Chemistry

Δ-model correction of foundation model based on the model’s own understanding Foundation models of interatomic potentials, the so called universal potentials, may require fine-tuning or residual corrections when applied to specific subclasses of materials. In the present work, we demonstrate how such an augmentation can be accomplished via Δ-learning based on the representation already embedded in the universal potentials. The Δ-model introduced is a Gaussian Process Regression (GPR) model, and various types of aggregation (global, species-separated, and atomic) of the representation vector are discussed. Employing a specific universal potential, CHGNet [Deng et al., Nat. Mach. Intell. 5, 1031 (2023)], in a global structure optimization setting, we find that it correctly describes the energetics of the "8" Cu oxide, which is an ultra-thin oxide film on Cu(111). The universal potential model even predicts a more favorable structure compared with that discussed in recent density functional theory-based literature. Moving to sulfur adatom overlayers on Cu(111), Ag(111), and Au(111), the CHGNet model, however, requires corrections. We demonstrate that these are efficiently provided via the GPR-based Δ-model formulated on CHGNet's own internal atomic embedding representation. The need for corrections is tracked to the scarcity of metal-sulfur atomic environments in the materials project database that CHGNet is trained on, leading to an overreliance on sulfur-sulfur atomic environments. Other universal potentials trained on the same data, MACE-MP0, SevenNet-0, and ORB-v2-only-MPtrj, show a similar behavior but with varying degrees of error, demonstrating the general need for augmentation schemes for universal potential models. Representation (politics) ; Computer science ; Statistical physics ; Embedding ; Atomic orbital ; Atomic model ; Gaussian ; Algorithm ; Chemistry ; Physics ; Computational chemistry ; Artificial intelligence ; Quantum mechanics ; Electron Machine Learning in Materials Science ; Computational Drug Discovery Methods ; X-ray Diffraction in Crystallography
Authors: Jia‐Ahn Pan | Xiao Qi | Emory M. Chan
Source: Nanoscale Horizons (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Enhanced upconversion and photoconductive nanocomposites of lanthanide-doped nanoparticles functionalized with low-vibrational-energy inorganic ligands Upconverting nanoparticles (UCNPs) convert near-infrared (IR) light into higher-energy visible light, allowing them to be used in applications such as biological imaging, nano-thermometry, and photodetection. It is well known that the upconversion luminescent efficiency of UCNPs can be enhanced by using a host material with low phonon energies, but the use of low-vibrational-energy inorganic ligands and non-epitaxial shells has been relatively underexplored. Here, we investigate the functionalization of lanthanide-doped NaYF<sub>4</sub> UCNPs with low-vibrational-energy Sn<sub>2</sub>S<sub>6</sub><sup>4-</sup> ligands. Raman spectroscopy and elemental mapping are employed to confirm the binding of Sn<sub>2</sub>S<sub>6</sub><sup>4-</sup> ligands to UCNPs. This binding enhances upconversion efficiencies up to a factor of 16, consistent with an increase in the luminescent lifetimes of the lanthanide ions. Annealing Sn<sub>2</sub>S<sub>6</sub><sup>4-</sup>-capped UCNPs results in the formation of a nanocomposite comprised of UCNPs embedded within an interconnected matrix of SnS<sub>2</sub>, enabling each UCNP to be electrically accessible through the semiconducting SnS<sub>2</sub> matrix. This facilitates the integration of UCNPs into electronic devices, which we demonstrate through the fabrication of a UCNP-SnS<sub>2</sub> photodetector that detects UV and near-IR light. Our findings show the promise of using inorganic capping agents to enhance the properties of UCNPs while facilitating their integration into optoelectronic devices. Photon upconversion ; Photoconductivity ; Lanthanide ; Doping ; Nanocomposite ; Materials science ; Nanoparticle ; Optoelectronics ; Photochemistry ; Nanotechnology ; Chemical engineering ; Chemistry ; Ion ; Organic chemistry Luminescence Properties of Advanced Materials ; Perovskite Materials and Applications ; Quantum Dots Synthesis And Properties
Authors: Rachel Breen | C. B. GOGGIN | Justin D. Holmes | Gillian Collins
Source: Journal of Chemical Education (article, 2025-02-07)
Field: Chemistry — Physical and Theoretical Chemistry

A Collaborative Cocurricular Undergraduate Research Experience on Sustainable Materials: Analysis of Biochar Using the Boehm Titration and Spectroscopic Techniques The use of renewable feedstocks such as biomass aligns with global priorities such as sustainability and climate change. Integrating these materials into experiments helps students understand the real-world relevance of chemistry to addressing environmental challenges. Here, we show that the use of biochar as a renewable feedstock provides an inquiry-based laboratory activity that gives students the opportunity to engage in an authentic investigative process. This activity describes a cocurricular summer workshop carried out with undergraduate students who had no prior research experience. The activity combined the Boehm titration as a chemical method for the analysis of biochar coupled with spectroscopic techniques. The workshop was designed to be collaborative in nature, where students collectively contributed to the overall experimental results and discussion. The motivation for the activity stems from a student undertaking a longer Undergraduate Research Experience (URE) in the form of a summer research placement and based on this work designing a research experience workshop that could be rolled out to benefit a larger number of students. We believe this approach of using longer or individual UREs to develop research-focused initiatives could be readily adopted by other UREs to promote and develop research skills. Biochar ; Sustainability ; Undergraduate research ; Authentic learning ; Environmental education ; Chemistry ; Mathematics education ; Engineering ; Sociology ; Pedagogy ; Psychology ; Medical education ; Chemical engineering ; Ecology Various Chemistry Research Topics ; Chemistry and Chemical Engineering