jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Huimin Xie | Shuyu Zhu | Jingwen Cao | JuHyeong Lee | Yidan Yin | Deyue Zhou | Yan Jing | Hyeon‐Ho Jeong | Tung‐Chun Lee | Yuewen Zhang | Qiaosheng Pu | Yang Lan
Source: Chemical Engineering Journal (article, 2025-03-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Hollow raspberry-like nanoaggregates for sensitive SERS detection of PAHs in water • Hollow polystyrene spheres are decorated with gold nanoparticles to form raspberry-like nanoaggregates. • Surface functionalization controls gold coverage, optimizing hotspots for enhanced SERS detection. • Hollow raspberry-like nanoaggregates enhance ultra-sensitive SERS detection of PAHs in water. • Detection limits achieved for pyrene, fluorene, and benzo[a]anthracene are exceptionally low. Polycyclic aromatic hydrocarbons (PAHs) are significant environmental contaminants with considerable health risks, emphasizing the need for effective monitoring and identification. On-site detection of PAHs using surface-enhanced Raman scattering (SERS) remains challenging due to their weak adsorption on substrates and potential interference from the substrates themselves. To address these challenges, we developed hollow raspberry-like plasmonic nanoaggregates made of functionalized-polystyrene hollow microspheres (HM) decorated with gold nanoparticles (Au NPs). These nanoaggregates feature a hydrophobic inner cavity that effectively enriches PAHs, improving detection sensitivity. Through enhanced plasmonic coupling by carefully controlling Au NPs coverage on polystyrene (PS) surfaces, functionalizing the amino groups on the microsphere surface, and fine-tuning the Au NP to PS ratio, our method achieved detection limits of 4 × 10 −8 M for pyrene, 6 × 10 −7 M for fluorene, and 4 × 10 −7 M for benzo[a]anthracene. Moreover, this approach was effectively utilized for detecting PAHs in both Yellow River water and tap water. This study highlights the capabilities of hollow raspberry-like plasmonic nanoaggregates for qualitative and quantitative analysis of PAHs, thereby broadening the use of advanced nanomaterials in monitoring environmental water quality. Blowing a raspberry ; Chemistry ; Nanotechnology ; Materials science ; Environmental chemistry ; Food science Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Advanced Nanomaterials in Catalysis
Authors: Rahul Bera | Reechik Bandyopadhyay | Biplab Debnath | Gouranga Dutta | Abimanyu Sugumaran
Source: RSC Advances (review, 2025-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Review on various activator-assisted polymer grafting techniques for smart drug delivery applications Activator-assisted polymer grafting has emerged as a crucial approach in the development of advanced drug delivery systems, enabling precise regulation of drug release, targeting, and biocompatibility. In contrast to traditional formulation techniques, activator-mediated grafting methods, including redox initiation, photo-induced reactions, plasma treatment, and enzymatic catalysis, provide improved functionalization of polymers, achieving high grafting efficiency and adjustable properties. This review presents a thorough assessment of polymer grafting methodologies, encompassing grafting-to, grafting-from, and grafting-through techniques, with a detailed examination of the function of activators in facilitating these processes. The focus is directed towards enhancing polymer solubility, mucoadhesion, and responsiveness to physiological stimuli through these strategies, ultimately leading to optimized therapeutic performance. Furthermore, the review examines current developments and biomedical applications of activator-assisted grafted polymers, particularly in targeted drug delivery, tissue engineering, and formulations tailored for specific diseases. The insights presented aim to guide the development of advanced polymers that demonstrate superior efficacy, minimize systemic toxicity, and enhance patient adherence. Drug delivery ; Biocompatibility ; Smart polymer ; Nanotechnology ; Grafting ; Drug ; Activator (genetics) ; Polymer ; Materials science ; Chemistry ; Pharmacology ; Medicine Polymer Surface Interaction Studies ; Electrospun Nanofibers in Biomedical Applications ; Hydrogels: synthesis, properties, applications
Authors: Habiba A. Ahmed | Yousra A. El‐Maradny | Manal Shalaby | Hany El-Menshawy | Abeer E. Abd El-Wahab
Source: Scientific Reports (article, 2025-06-02)
Field: Chemistry — Organic Chemistry

Isolation and characterization of Chitosan from shrimp shell waste and the sustainable preparation of salicylic acid-loaded Chitosan nanoparticles for antibiofilm applications Microbial biofilms present a significant global health challenge, as they are associated with severe chronic infections and the emergence of antibiotic resistance. Currently, only a limited number of clinically available drugs effectively target microbial biofilms. This underscores the urgent need for the development of new sustainable therapeutic strategies to address biofilm-associated infections. Developing a sustainable and biodegradable preparation for eradicating microbial biofilms is critically important. In this study, chitosan was extracted from shrimp shell waste and utilized to prepare salicylic acid-loaded chitosan nanoparticles (NPs) using various synthesis methods. The particle size of the prepared nanoparticles ranged from 287.4 to 226.3 nm, with zeta potential values between + 36.6 and + 41.3 mV, indicating good stability. The nanoparticles demonstrated safety, with half maximal inhibitory concentration (IC<sub>50</sub>) values ranging from 1009 to 1346 µg/mL. The combination of chitosan and salicylic acid exhibited significant antibiofilm activity against Escherichia coli, Klebsiella pneumoniae, Staphylococcus aureus, and Candida albicans, with particularly high efficacy against Candida albicans, achieving up to 85% biofilm inhibition. While the particle size and antibiofilm activity of the nanoforms showed minimal differences, formulation M4, using sodium alginate, stands out as the most eco-friendly option. This study highlights the potential of bio-sustainable chitosan-based formulations for combating biofilm formation and addressing antimicrobial resistance. Chitosan ; Biofilm ; Salicylic acid ; Antimicrobial ; Candida albicans ; Microbiology ; Chemistry ; Shrimp ; Bacteria ; Biology ; Biochemistry Antimicrobial agents and applications ; Nanoparticles: synthesis and applications ; Nanocomposite Films for Food Packaging
Authors: Emily Xi Tan | Yong Xiang Leong | Sang Ho Lim | Mike Wei Kuang Chng | In Yee Phang | Xing Yi Ling
Source: Nature Communications (article, 2025-08-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Chemistry-informed recommender system to predict optimal molecular receptors in SERS nanosensors Multiple molecular receptors amplify signal variance from various receptor-analyte interactions, enhancing the specificity of surface-enhanced Raman scattering (SERS) detection. Currently, the number and type of receptors are manually determined based on chemical intuition and trial-and-error experimentation, often leading to inefficiency, errors, and missed opportunities. Here, we design a chemistry-informed SERS receptor recommender system (RS) powered by a three-stage 'identify, rank, and recommend' XGBoost framework. Our RS predicts the best receptors to interact with structurally similar haloanisoles and generate distinct SERS superprofiles for enhanced differentiation, attaining over 95% accuracy. Leveraging collaborative filtering with our RS database, we further showcase receptor recommendations for an unidentified haloanisole based on its molecular structure and chemical reactivity, even before experimentally collecting its SERS data. This systematic and data-driven methodology based on cheminformatics represents a shift from empirical discovery to an efficient approach for receptor optimization for complex sensing applications involving structurally similar analytes. Nanosensor ; Receptor ; Chemistry ; Nanotechnology ; Computer science ; Computational biology ; Biology ; Biochemistry ; Materials science Gold and Silver Nanoparticles Synthesis and Applications ; Machine Learning in Materials Science ; Computational Drug Discovery Methods
Authors: Raagya Arora | Ariel Barr | Daniel T. Larson | Michele Pizzochero | Efthimios Kaxiras
Source: Physical Review Materials (article, 2025-02-18)
Field: Materials Science — Materials Chemistry

Engineering interfacial charge transfer through modulation doping for 2D electronics Two-dimensional (2D) semiconductors are likely to dominate next-generation electronics due to their advantages in compactness and low power consumption. However, challenges such as high contact resistance and inefficient doping hinder their applicability. Here, we investigate work-function-mediated charge transfer (modulation doping) as a pathway for achieving high-performance p-type 2D transistors. Focusing on type-III band alignment, we explore the doping capabilities of 27 candidate materials, including transition metal oxides, oxyhalides, and $\ensuremath{\alpha}\text{\ensuremath{-}}{\mathrm{RuCl}}_{3}$, on channel materials such as transition metal dichalcogenides (TMDs) and group-III nitrides. Our extensive first-principles density functional theory (DFT) reveal p-type doping capabilities of high electron affinity materials, including $\ensuremath{\alpha}\text{\ensuremath{-}}{\mathrm{RuCl}}_{3}$, ${\mathrm{MoO}}_{3}$, and ${\mathrm{V}}_{2}{\mathrm{O}}_{5}$. We predict significant reductions in contact resistance and enhanced channel mobility through efficient hole transfer without introducing detrimental defects. We analyze transistor geometries and identify promising material combinations beyond the current focus on ${\mathrm{WSe}}_{2}$ doping, suggesting new avenues for hBN, AlN, GaN, and ${\mathrm{MoS}}_{2}$. This comprehensive investigation provides a roadmap for developing high-performance p-type monolayer transistors toward the realization of 2D electronics. Materials science ; Doping ; Charge (physics) ; Electronics ; Modulation (music) ; Engineering physics ; Nanotechnology ; Optoelectronics ; Electrical engineering ; Engineering ; Quantum mechanics 2D Materials and Applications ; Perovskite Materials and Applications ; ZnO doping and properties
Authors: Hayato Maeda | Yu-Cheng Liang | Ryohei Hosoya | Rika Marui | Erina Yoshida | Yuqian Chen | Kan Hatakeyama‐Sato | Yuta Nabae | Shiori Nakagawa | Junko Morikawa | Masatoshi Tokita | Ririka Sawada | Shinji Ando | Yoshihiro Hayashi | Ryo Yoshida | Hidemine Furuya | Teruaki Hayakawa
Source: Polymer Journal (article, 2025-02-14)
Field: Materials Science — Polymers and Plastics

Smectic liquid crystalline poly(ester imide)s with low dielectric dissipation factors for high-frequency applications Abstract High-frequency electronic applications increasingly require polymer-based insulators with low dielectric constants ( D k ) and dissipation factors ( D f ). Reducing molecular mobility effectively decreases the D f of polyimides (PIs), which are widely used as interlayer dielectrics in semiconductor integrated circuits. In this study, we reduced molecular mobility by synthesizing smectic liquid crystalline polyimides (LC-PIs) via the use of diamines with phenyl benzoate structures and alkyl chains, and promoting mesogen stacking in LC structures. Self-supporting films were fabricated, and their dielectric properties were evaluated, revealing significantly lower D f values than those of conventional PI. The functional groups responsible for increasing D f are visualized via molecular dynamics simulations performed by applying a virtual alternating electric field to 3D models of the LC-PIs whose structure was confirmed via wide-angle X-ray diffraction. This study highlights the potential of smectic LC-PIs in the molecular design of polymeric materials with lower D f . Imide ; Dissipation factor ; Dielectric ; Materials science ; Dissipation ; Liquid crystal ; Polymer chemistry ; Liquid crystalline ; Optoelectronics ; Thermodynamics ; Physics Synthesis and properties of polymers ; Liquid Crystal Research Advancements ; Epoxy Resin Curing Processes
Authors: Natalie Harris | Claudia Gonzalez Viejo | Jane Zhang | Alexis Pang | Carmen Hernández‐Brenes | Sigfredo Fuentes
Source: Journal of Food Science (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Enhancing beer authentication, quality, and control assessment using non‐invasive spectroscopy through bottle and machine learning modeling Fraud in alcoholic beverages through counterfeiting and adulteration is rising, significantly impacting companies economically. This study aimed to develop a method using near-infrared (NIR) spectroscopy (1596-2396 nm) through the bottle, along with machine learning (ML) modeling for beer authentication, quality traits, and control assessment. For this study, 25 commercial beers from different brands, styles, and three types of fermentation were used. To obtain the ground-truth data, a quantitative descriptive analysis was conducted with 11 trained panelists to evaluate the intensity of 16 sensory descriptors, and volatile aromatic compounds were analyzed using gas chromatography-mass spectroscopy (GC-MS). The ML models were developed using artificial neural networks with NIR absorbance values as inputs to predict (i) type of fermentation (Model 1), (ii) intensity of 16 sensory descriptors (Model 2), and (iii) peak area of volatile aromatic compounds (Model 3). All models resulted in high overall accuracy (Model 1: 99%; Model 2: R = 0.92; Model 3: R = 0.94), and model deployment for new beer samples showed high performance (Model 1: 95%; Model 2: R = 0.83). This method enables brewers and retailers to analyze beers without opening bottles, preventing quality assurance issues, fraud, and provenance concerns. Further model training with new targets could assess additional quality traits like physicochemical parameters and origin. PRACTICAL APPLICATION: Near-infrared spectroscopy coupled with ML modeling is a novel method for assessing beer quality and authentication through the bottle. It serves as a rapid, accurate tool for predicting sensory and aroma profiles without opening the bottle. Additionally, it monitors quality traits during transport and storage. Bottle ; Aroma ; Artificial intelligence ; Electronic nose ; Food science ; Machine learning ; Partial least squares regression ; Chemistry ; Computer science ; Materials science Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Fermentation and Sensory Analysis
Authors: Pradip Kumar Sahu | Sandhya Kapurwan | Sanjit Konar
Source: Chemical Communications (review, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Epitome of polyoxotungstate-coordinated lanthanide-based single-molecule magnets Single-molecule magnets (SMMs) have garnered significant interest due to their possible use in high-density data storage devices and quantum computing. SMMs based on lanthanide-encapsulated polyoxotungstate (POT) have emerged due to their stability under ambient conditions and potential application in magnetic devices. The POTs can stabilize various anisotropic lanthanide ions (Ln(III)) with a range of strong to moderate ligand fields. The systematic combination of Ln(III) ions with POTs leads to significant perturbation in the electronic structure of the Ln(III) ion, which notably influences their magnetic properties. The magnetic properties of Ln(III)-POT clusters are highly dependent on the first coordination geometry and ligand field strength around the Ln(III) ions. Moreover, the bulky and diamagnetic POTs efficiently minimize the intermolecular magnetic interactions. As a result, the under-barrier magnetic relaxation is suppressed, and magnetic performance is enhanced. Over the years, a diverse array of Ln-POT SMMs have enriched the literature containing vacant POTs as building blocks (such as Keggin, Lindqvist, Wells-Dawson, and Preyssler types). In this review, we have discussed and summarized the effects of structural and bonding diversities of POTs on the SMM behaviour of Ln-POT clusters. This review aims to provide future direction and exploration of the challenging and compelling field of POT-based SMMs. Lanthanide ; Magnet ; Epitome ; Molecule ; Single-molecule magnet ; Density functional theory ; Chemistry ; Materials science ; Nanotechnology ; Computational chemistry ; Magnetization ; Physics ; Organic chemistry ; Computer science ; Magnetic field ; Ion Magnetism in coordination complexes ; Porphyrin and Phthalocyanine Chemistry ; Intracranial Aneurysms: Treatment and Complications
Authors: Mahsa Shahrashoob | Mahdiyar Dehshiri | Vahid Yousefi | Mahdi Moassesfar | Hamidreza Saberi | Fatemeh Molaabasi | Yasser Zare | Kyong Yop Rhee
Source: Biosensors (review, 2025-07-17)
Field: Materials Science — Materials Chemistry

Optical and Electrochemical Biosensors for Detection of Pathogens Using Metal Nanoclusters: A Systematic Review The rapid and accurate detection of pathogenic bacteria and viruses is critical for infectious disease control and public health protection. While conventional methods (e.g., culture, microscopy, serology, and PCR) are widely used, they are often limited by lengthy processing times, high costs, and specialized equipment requirements. In recent years, metal nanocluster (MNC)-based biosensors have emerged as powerful diagnostic platforms due to their unique optical, catalytic, and electrochemical properties. This systematic review comprehensively surveys advancements in MNC-based biosensors for bacterial and viral pathogen detection, focusing on optical (colorimetric and fluorescence) and electrochemical platforms. Three key aspects are emphasized: (1) detection mechanisms, (2) nanocluster types and properties, and (3) applications in clinical diagnostics, environmental monitoring, and food safety. The literature demonstrates that MNC-based biosensors provide high sensitivity, specificity, portability, and cost-efficiency. Moreover, the integration of nanotechnology with biosensing platforms enables real-time and point-of-care diagnostics. This review also discusses the limitations and future directions of the technology, emphasizing the need for enhanced stability, multiplex detection capability, and clinical validation. The findings offer valuable insights for developing next-generation biosensors with improved functionality and broader applicability in microbial diagnostics. Biosensor ; Nanotechnology ; Software portability ; Multiplex ; Point-of-care testing ; Computer science ; Biochemical engineering ; Materials science ; Biology ; Engineering ; Bioinformatics Nanocluster Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Advanced Nanomaterials in Catalysis
Authors: Wujuan Su | Lijun Yang | P.P. Man | Ya-Wen Sheng | Jian Wang
Source: Fire (article, 2025-06-30)
Field: Materials Science — Polymers and Plastics

Pyrolysis Kinetics and Gas Evolution of Flame-Retardant PVC and PE: A TG-FTIR-GC/MS Study The insulation layer of flame-retardant cables plays a critical role in mitigating fire hazards by influencing toxic gas emissions and the accuracy of fire modeling. This study systematically explores the pyrolysis kinetics and volatile gas evolution of flame-retardant polyvinyl chloride (PVC) and polyethylene (PE) insulation materials using advanced TG-FTIR-GC/MS techniques. Distinct pyrolysis stages were identified through thermogravimetric analysis (TGA) at heating rates of 10–40 K/min, while the KAS model-free method and Málek fitting function quantified activation energies and reaction mechanisms. Results revealed that flame-retardant PVC undergoes two major stages: (1) dehydrochlorination, characterized by the rapid release of HCl and low activation energy, and (2) main-chain scission, producing aromatic compounds that contribute to fire toxicity. In contrast, flame-retardant PE demonstrates a more stable pyrolysis process dominated by random chain scission and the formation of a dense char layer, significantly enhancing its flame-retardant performance. FTIR and GC/MS analyses further highlighted distinct gas evolution behaviors: PVC primarily generates HCl and aromatic hydrocarbons, whereas PE releases olefins and alkanes with significantly lower toxicity. Additionally, the application of a classification and regression tree (CART) model accurately predicted mass loss behavior under various heating rates, achieving exceptional fitting accuracy (R2 &gt; 0.98). This study provides critical insights into the pyrolysis mechanisms of flame-retardant cable insulation and offers a robust data framework for optimizing fire modeling and improving material design. Fire retardant ; Fourier transform infrared spectroscopy ; Kinetics ; Pyrolysis ; Materials science ; Chemical engineering ; Chemistry ; Organic chemistry ; Composite material ; Physics Polymer Science and PVC ; Flame retardant materials and properties
Authors: Mohit Kulshrestha | Abhijit Nandy | Shibdas Banerjee | Srinu Tothadi | C. N. Ramachandran | Kalyan K. Sadhu
Source: JACS Au (article, 2025-01-09)
Field: Chemistry — Physical and Theoretical Chemistry

Hydroxyl Radical−π Interaction in a Single Crystal Numerous attempts for organic radical stability mostly entail steric hindrance, spin-delocalization, supramolecular interaction with the host, π-π interactions, and hydrogen bonding. To date, there is no report of single crystals containing a hydroxyl radical (<sup>•</sup>OH). In this work, we have stabilized <sup>•</sup>OH in the crystal, which has been obtained from the filtrate after separating the precipitate of the chromenopyridine radical (DCP(2)<sup>•</sup>) from the reaction mixture. DCP(2)<sup>•</sup> abstracts a hydrogen atom from dissolved water in the ethanolic filtrate to grow the single crystal containing DCPH(2) and <sup>•</sup>OH in the asymmetric unit. The crystal packing and computational studies suggest that π-<sup>•</sup>OH and <sup>•</sup>OH···N hydrogen-bonding interactions are responsible for stabilizing <sup>•</sup>OH. The presence of <sup>•</sup>OH has been further confirmed by mass analysis with the 2,2,6,6-tetramethylpiperidin-1-yl)oxyl (TEMPO) adduct. Solid-state electron paramagnetic resonance (EPR), solution state nitroblue tetrazolium (NBT) assay, and spin trapping with 5,5-dimethyl-1-pyrroline <i>N</i>-oxide (DMPO) in the presence of super oxide dismutase suggest <sup>•</sup>OH formation in the single crystal. Single crystal ; Chemistry ; Hydroxyl radical ; Crystallography ; Radical ; Organic chemistry Crystallography and molecular interactions ; Solid-state spectroscopy and crystallography ; Electron Spin Resonance Studies