jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chanaprom Cholsuk | Aslí Çakan | Volker Deckert | Sujin Suwanna | Tobias Vogl
Source: npj Computational Materials (article, 2025-12-23)
Field: Materials Science — Materials Chemistry

Raman signatures of single point defects in hexagonal boron nitride quantum emitters Abstract Point defects in solid-state quantum systems are vital for enabling single-photon emission at specific wavelengths, making their precise identification essential for advancing applications in quantum technologies. However, pinpointing the microscopic origins of these defects remains a challenge. In this work, we propose Raman spectroscopy as a robust strategy for defect identification. Using density functional theory, we characterize the Raman signatures of 100 defects in hexagonal boron nitride (hBN) spanning periodic groups III to VI, encompassing around 30,000 phonon modes. Our findings reveal that the local atomic environment plays a pivotal role in shaping the Raman lineshape. Furthermore, we demonstrate that Raman spectroscopy can differentiate defects based on their spin and charge states as well as strain-induced variations. The ability to resolve spin configurations offers a pathway to identifying defects with spins suitable for quantum sensing. Finally, an experimental concept using tip-enhanced Raman spectroscopy has been proposed in this work. Therefore, this study not only provides a comprehensive theoretical database of Raman spectra for hBN defects but also establishes a novel experimental framework to identify point defects. More broadly, our approach offers a universal method for defect identification in any quantum materials with spin configurations specific to any quantum application. Raman spectroscopy ; Spins ; Boron nitride ; Crystallographic defect ; Spin (aerodynamics) ; Quantum ; Phonon ; Quantum dot Diamond and Carbon-based Materials Research ; Graphene research and applications ; 2D Materials and Applications
Authors: Shuo Duan | Yong Wen | Fangquan Xia | Changli Zhou
Source: Chemosensors (article, 2025-10-16)
Field: Chemistry — Electrochemistry

A Simple Second-Derivative Image-Sharpening Algorithm for Enhancing the Electrochemical Detection of Chlorophenol Isomers Electrochemical detection is widely used in environmental, health, and food analysis due to its portability, low cost, and high sensitivity. However, when analytes with similar redox potentials coexist, overlapping voltammetric signals often occur, which compromises detection accuracy and sensitivity. In this study, a simple second-derivative image sharpening (IS) algorithm is applied to the electrochemical detection of chlorophenol (CP) isomers with similar redox behaviors. Specifically, a graphene-modified electrode was employed for the electrochemical detection of two chlorophenol isomers: ortho-CP (o-CP) and meta-chlorophenol (m-CP) in the range from 1.0 to 10.0 μmol/L. After image-sharpening, the peak potential difference between o- and m-CP increased from 0.08 V to 0.12 V. The limits of detection (LOD) for o-CP and m-CP decreased from 0.6 to 0.9 μmol/L to 0.12 and 0.31 μmol/L, respectively. The corresponding sensitivities also improved from 0.92 to 1.35 A/(mol L−1) to 4.11 and 3.71 A/(mol L−1), respectively. Moreover, the sharpened voltammograms showed enhanced peak resolution, facilitating visual discrimination of the two isomers. These results demonstrate that image sharpening can significantly improve peak shape, peak separation, sensitivity, and detection limit in electrochemical analysis. The obtained algorithm is computationally efficient (&lt;30 lines of C++ (Version 6.0)/OpenCV, executable in &lt;1 ms on an ARM-M0 microcontroller) and easily adaptable to various programming environments, offering a promising approach for data processing in portable electrochemical sensing systems. Sharpening ; Detection limit ; Electrode ; Electrochemistry ; Limit (mathematics) ; Analyte ; Simple (philosophy) ; Redox Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Analytical Chemistry and Sensors
Authors: Ghadir Nazari | Arash Arami‐Niya
Source: Journal of Polymer Research (article, 2025-10-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Raman and tip-enhanced Raman spectroscopy studies of polymer blends: a review Abstract Polymer blends, which are mixtures of two or more polymers, often consist of immiscible components that require compatibilization. To optimize the production efficiency of new materials, researchers necessitate an instructive, non-destructive, and rapid method for quantitative structural analysis. Raman Spectroscopy (RS) is a technique that fulfills these requirements, although its spatial resolution is limited by the diffraction limit of light. To overcome this limitation, Tip-Enhanced Raman Spectroscopy (TERS), which integrates the advantages of scanning probe microscopy (SPM) and Raman spectroscopy, has emerged as a robust analytical method for polymer blends. TERS enables high-resolution, high-sensitivity local spectroscopic investigation and imaging, providing extensive chemical information. This review introduces polymer blends and discusses spectroscopic techniques for their characterization, with a particular focus on Raman and TERS techniques. Additionally, it examines the effects of polymer composition, crystallization, temperature, fillers, compatibilizers, and polymer interdiffusion on polymer blends using Raman spectroscopy. The unique applications of TERS and Tip-Enhanced Raman Microscopy (TERM) are highlighted, demonstrating their capability to investigate the surface molecular composition of polymer blends in situ and non-destructively. Pervious to discuss the advantages and limitations of RS, TERS and TERM, the phase behavior of polymer blends using RS, TERS, and TERM is explored. Raman spectroscopy ; Polymer ; Microscopy ; Polymer blend ; Polymer characterization ; Resolution (logic) ; Characterization (materials science) ; Diffraction Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy and Chemometric Analyses ; Computational Drug Discovery Methods
Authors: Benon P. Maliszewski | Eleonora Casillo | Thomas Scattolin | Fady Nahra | Catherine S. J. Cazin | Steven P. Nolan
Source: Johnson Matthey Technology Review (review, 2025-07-14)
Field: Chemistry — Inorganic Chemistry

Unveiling the Potential of Platinum in Homogeneous Catalysis: A Review of Platinum-N-Heterocyclic Carbene Chemistry and Platinum-Catalysed Hydrosilylation Reactions: Part I The utility of molecular organoplatinum complexes in catalytic transformations has long driven major industrial advancements, most notably in the hydrosilylation reaction, a process that is critical to the global, multibillion-dollar silicones industry. One of the most important breakthroughs in this field was the introduction of platinum- N -heterocyclic carbene (NHC) pre-catalysts. Apart from their significance in hydrosilylation processes, these unique complexes have also contributed to developments in other research areas, including cancer therapy and photophysics. This two-part review highlights the evolving role of platinum in homogeneous catalysis, with an emphasis on NHC complexes, providing both historical context and the latest findings. Part I introduces platinum-NHC complexes, covering their synthetic accessibility, properties and role in homogeneous catalysis, along with other notable applications. Part II () will discuss the fundamentals and recent developments in the catalytic hydrosilylation of alkenes and alkynes, centred around platinum-NHC pre-catalysts. Hydrosilylation ; Platinum ; Homogeneous ; Catalysis ; Chemistry ; Homogeneous catalysis ; Organic chemistry ; Polymer science ; Physics ; Thermodynamics Asymmetric Hydrogenation and Catalysis ; Nanomaterials for catalytic reactions ; Catalysis and Hydrodesulfurization Studies
Authors: John Onyebuchi Ogbodo | Simeon Ikechukwu Egba | Gavin Chibundu Ikechukwu | Pampi Paul | Joseph Obinna | Okechukwu Paul-Chima Ugwu | Tobechukwu Christian Ezike
Source: Processes (article, 2025-01-08)
Field: Chemistry — Spectroscopy

Volatile Organic Compound–Drug Receptor Interactions: A Potential Tool for Drug Design in the Search for Remedies for Increasing Toxic Occupational Exposure Volatile organic compounds (VOCs) can impact the actions of drugs due to their effects on drug receptors and the activities of enzymes involved in various metabolic processes, especially those relating to gene regulation. They can disrupt cellular functions and potentially affect human drug metabolism and utilization receptors. They mimic or inhibit the actions of endogenous ligands, leading to carcinogenesis, neurotoxicity, endocrine disruption, and respiratory disorders. Chronic exposure to VOCs due to human occupation can lead to an increased generation of reactive oxygen species (ROS), which could lead to oxidative stress and damage to lipids, affecting the formation and proper functioning of gene regulation, enzyme activity, and cell membranes. The presence of oxidative stress could interfere with drug activity and potentially impact the body’s ability to process and utilize drugs effectively. This is because drugs such as antioxidant drugs play an essential role in cell protection against oxidative damage. Therefore, disruptions in their metabolism could distort the overall health condition through the breakdown of antioxidant defense mechanisms. In this study, the aim is to assess the effect of VOC exposure on drug receptors and the way forward in designing and maintaining optimal drug activity for workers’ overall well-being. Drug ; Pharmacology ; Occupational exposure ; Medicine ; Toxicology ; Environmental health ; Biology Analytical Chemistry and Chromatography ; Computational Drug Discovery Methods ; Effects and risks of endocrine disrupting chemicals
Authors: Geoffrey A. Swift | Sai Ram Gajjala | Raşit Koç
Source: Crystals (article, 2025-07-28)
Field: Materials Science — Materials Chemistry

Electrical Conductivity of High-Entropy Calcium-Doped Six- and Seven-Cation Perovskite Materials Novel high-entropy perovskite oxide powders were synthesized using a sol-gel process. The B-site contained five cations: chromium, cobalt, iron, manganese, and nickel. The B-site cations were present on an equiatomic basis. The A-site cation was lanthanum, with calcium doping. The amount of A-site doping varied from 0 to 30 at%, yielding a composition of La1−xCax(Co0.2Cr0.2Fe0.2Mn0.2Ni0.2)O3−δ. The resulting perovskite powders were pressurelessly sintered in air at 1400 °C for 2 h. Sintered densities were measured, and the grain structure was imaged via scanning electron microscopy to investigate the effect of doping. Samples were cut and polished, and their resistance was measured at varying temperatures in air to obtain the electrical conductivity and the mechanism that governs it. Plots of electrical conductivity as a function of composition and temperature indicate that the increased configurational entropy of the perovskite materials has a demonstrable effect. Perovskite (structure) ; Doping ; Materials science ; Electrical resistivity and conductivity ; Calcium ; Conductivity ; Mineralogy ; Chemistry ; Metallurgy ; Electrical engineering ; Physical chemistry ; Crystallography ; Optoelectronics ; Engineering Thermal Expansion and Ionic Conductivity ; Magnetic and transport properties of perovskites and related materials ; Perovskite Materials and Applications
Authors: Pravin Patil | Emis Ingenito | Riccardo Fusco | Imma Capriello | Z. L. Guan | Anuja Bhalkikar | John G. Gibbons | Tomas Korba | Stanislav Bashkyrtsev | О. В. Ткаченко | Alexander Dömlingꝉ
Source: Green Chemistry (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Precipitation-first synthesis and deep profiling of a 1200-member acrylamide library for covalent drug discovery Screening libraries of low molecular weight (LMW) compounds are foundational in early-stage drug discovery. However, the parallel synthesis of milligram-scale large libraries - especially for covalent inhibitors - remains constrained by resource-intensive purification protocols, high solvent consumption, and limited scalability. Electrophilic fragments such as acrylamides are widely used to target nucleophilic cysteines in disease-relevant proteins, but practical workflows to synthesize diverse covalent libraries in sufficient quantities and quality are lacking. Here, we report a high-throughput, chromatography-free workflow to synthesize and analyze 1235 acrylamides using a modified Ugi four-component reaction (U-4CR) featuring ammonia and acrylic acid. This strategy exploits direct product precipitation to replace chromatographic purification steps with simple filtration, enabling synthesis at scale with common parallel lab instrumentation. Our protocol provides a sustainable and modular solution to library generation, especially suitable for covalent drug discovery. Using complementary analytical methods - <sup>1</sup>H NMR, UPLC-MS-UV, and AEMS - we systematically evaluated compound purity, identity, and long-term stability. The large dataset was systematically processed using PeakSel® (live dashboard at https://peaksel.elsci.io/a/domling_group/post/8gY7CqUMVtb), providing complementary information on compound quality and long-term stability. This platform delivers the largest fully profiled covalent electrophile library to date and offers a generalizable framework for sustainable library production and high-content analytical workflows. It complements emerging analytics-only approaches by offering a complete synthesis-to-analysis pipeline accessible with standard laboratory instrumentation. Drug discovery ; Covalent bond ; Workflow ; Nucleophilic aromatic substitution ; Tandem ; Electrophile ; Modular design ; Cheminformatics Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Biochemical and Structural Characterization
Authors: Maya Khatun | Sami Malola | Hannu Häkkinen
Source: The Journal of Physical Chemistry C (article, 2025-08-28)
Field: Materials Science — Materials Chemistry

Correlating the Crystal Structure and Optical Response of DNA-Stabilized Ag <sub>16</sub> Cl <sub>2</sub> Clusters We investigate the electronic structure and optical response of the DNA-stabilized silver cluster (DNA)<sub>2</sub>-Ag<sub>16</sub>Cl<sub>2</sub> using density functional theory in its ground-state and linear-response forms. Our calculations are based on experimental crystal data, where DNA strands, mutated by guanosine-inosine change, are protecting an inorganic Ag<sub>16</sub>Cl<sub>2</sub> core [CerretaniNanoscale Adv.2022, 4, 3212-3217]. We find a remarkable sensitivity of the computed optical absorption spectrum on (i) the level of approximations of how the clusters' environment is modeled (implicit continuum solvent model, with or without the explicit crystal water molecules in the vicinity of the DNA strands), (ii) the level of the approximations regarding the electron-electron exchange-correlation functionals, and (iii) the minute differences in crystal packing in subclusters in the crystal unit cell. Our work highlights the challenges for high-fidelity computational modeling of the electronic structure of these hybrid bionano materials and points to need to further develop computational methods toward efficient sampling of dynamical behavior to understand better the correlations between measured and computed properties. Crystallography ; DNA ; Crystal structure ; Materials science ; Crystal (programming language) ; Chemistry ; Computer science ; Biochemistry Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Lorenzo Travaglini | Kristina Fidanovski | Damia Mawad
Source: Advanced Science (review, 2025-10-30)
Field: Materials Science — Polymers and Plastics

Logic Circuits Featuring Organic Electrochemical Transistors: What is the Logic Behind OECTs in Logic? For bioelectronic applications, the optimal electronic device is one capable of effectively interfacing with living systems by coupling electronic conduction and the ionic conduction which underlies signal transmission in physiological environments. In this context, the organic electrochemical transistor (OECT), which has a conjugated polymer-based active channel, is a promising device since the conjugated polymer can feature mixed ionic-electronic conduction in aqueous electrolytes. Having gained a solid understanding of the OECT and its operational fundamentals, research has now shifted towards integrating the OECT as a building block in logic circuits; which are featured in this review due to the advanced functionalities they enable. First, a brief overview of OECT's key parameters and advantages are presented. Next, the integration of OECTs in unipolar and complementary configurations is discussed. This is followed by examples demonstrating the implementation of these circuits along with their defining characteristics. Finally, a brief overview highlights the key challenges that must be addressed to enable the development of more complex OECT-based circuitry capable not only of transducing bio-signals but also processing them. OECT-based circuits represent a solution for applications requiring soft and flexible electronic devices and provide a valid alternative to inorganic technologies at the bio-interface. Interfacing ; Electronic circuit ; Transistor ; Bioelectronics ; Electronics ; Key (lock) ; Logic gate ; Integrated circuit Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Advanced Sensor and Energy Harvesting Materials
Authors: Rashad Al-Gaashani | Mohammad W Aktar | Khadeeja Abdul Jabbar | Yongfeng Tong | Anas Abutaha | Kamal H. Mroué | Віктор Кочкодан | Jenny Lawler
Source: Scientific Reports (article, 2025-05-08)
Field: Materials Science — Materials Chemistry

Comparative study on antibacterial activities and removal of iron ions from water using novel modified sand with silver through the hydrothermal technique The hydrothermal-calcination technique was used to modify raw sand with silver (Ag) at different weight percentages: 2%, 5%, and 10% using silver nitrate. The raw and sand-coated Ag nanoparticle samples were analyzed using various techniques, including scanning electron microscopy (SEM), transmission electron microscopy (TEM), energy-dispersive X-ray spectroscopy (EDS), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Fourier transform infrared spectroscopy (FTIR), and Brunauer-Emmett-Teller (BET) analysis. The antibacterial properties of the raw and modified sand samples were evaluated using the zone of inhibition test and the minimum inhibitory concentration (MIC) method. This study aims to determine the efficiency of sand-coated Ag nanoparticles in removing iron ions and bacteria, specifically Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus), compared to raw sand. The results showed that the Ag content in the modified sand increased proportionally with the silver nitrate concentration. The modification of raw sand with 2% Ag nanoparticles resulted in a significant increase in surface area (85.78%), adsorption pore diameter (138%), and micropore volume (65.65%). The sand modified with 2% Ag exhibited a 31.29% higher removal efficiency and 14.6 mg/g greater adsorption capacity for iron ions than raw sand. A feed pH level between 4 and 10 was found to be optimal for iron removal efficiency (99.95%) using a 1.5 g/L sand-coated with 2% Ag. The maximum adsorption capacity of iron ions obtained in this study was 64 mg/g using sand-coated 2%Ag (dose = 0.2 g/L) at 24 °C in 4 h. Studies utilizing zone of inhibition and MIC methods revealed that the modified sand exhibits strong antibacterial properties against both Gram-positive and Gram-negative strains. In contrast, the raw sand shows no antibacterial activity. All sand-coated Ag nanoparticle samples achieved 100% growth inhibition at 72 µg/mL. X-ray photoelectron spectroscopy ; Calcination ; Adsorption ; Nuclear chemistry ; Scanning electron microscope ; Fourier transform infrared spectroscopy ; Silver nitrate ; Silver nanoparticle ; Materials science ; Transmission electron microscopy ; Chemistry ; Nanoparticle ; Chemical engineering ; Nanotechnology ; Catalysis ; Composite material ; Organic chemistry Nanoparticles: synthesis and applications ; Environmental remediation with nanomaterials ; Graphene and Nanomaterials Applications
Authors: Yuhe Yang | Zengkai Wang | Pu Hu | Liang Yuan | Feiyi Zhang | Lei Liu
Source: Coatings (article, 2025-07-16)
Field: Materials Science — Biomaterials

Advances in Conductive Modification of Silk Fibroin for Smart Wearables Silk fibroin (SF)-based intelligent wearable systems represent a frontier research direction in artificial intelligence and precision medicine. Their core efficacy stems from the inherent advantages of silk fibroin, including excellent mechanical properties, interfacial compatibility, and tunable structure. This article systematically reviews conductive modification strategies for silk fibroin and its research progress in the smart wearable field. It elaborates on the molecular structural basis of silk fibroin for use in smart wearable devices, critically analyzes five conductive functionalization strategies, compares the advantages, disadvantages, and applicable domains of different modification approaches, and summarizes research achievements in areas such as bioelectrical signal sensing, energy conversion and harvesting, and flexible energy storage. Concurrently, an assessment was conducted focusing on the priority performance characteristics of the materials across diverse application scenarios. Specific emphasis was placed on addressing the long-term functional performance (temporal efficacy) and degradation stability of silk fibroin-based conductive materials exhibiting high biocompatibility in implantable settings. Additionally, the compatibility issues arising between externally applied coatings and the native substrate matrix during conductive modification processes were critically examined. The article also identifies challenges that silk fibroin-based smart wearable devices currently face and suggests potential future development directions, providing theoretical guidance and a technical framework for the functional integration and performance optimization of silk fibroin-based smart wearable devices. Fibroin ; Wearable computer ; SILK ; Wearable technology ; Materials science ; Nanotechnology ; Polymer science ; Computer science ; Composite material ; Embedded system Silk-based biomaterials and applications ; Advanced Sensor and Energy Harvesting Materials ; Surface Modification and Superhydrophobicity