jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Batoul Taleb | Assi Al Mousawi | Ali Ghadban | Ismail Hijazi | Rasha Al Ahmar | Mikhael Bechelany | Akram Hijazi
Source: Molecules (article, 2025-12-24)
Field: Chemistry — Inorganic Chemistry

Understanding the Role of Base in Catalytic Transfer Hydrogenation: A Comparative Review Catalytic transfer hydrogenation (CTH) provides a practical and sustainable approach for reducing unsaturated compounds, serving as an alternative to high-pressure H<sub>2</sub> in laboratory and fine chemical contexts. This broad reaction class includes asymmetric transfer hydrogenation (ATH), a key strategy in enantioselective synthesis due to its operational simplicity, high stereocontrol, and compatibility with sensitive functional groups. A central variable governing CTH efficiency is the role of bases, which may function as essential activators, co-hydrogen donors, or be entirely absent depending on the catalytic system. This review provides a comparison of base-assisted, base-free, and base-as-co-hydrogen-donor CTH methodologies across diverse metal catalysts and substrates. We highlight how bases such as triethylamine, K<sub>2</sub>CO<sub>3</sub>, and NaOH facilitate catalyst activation, modulate hydride formation, and tune reactivity and selectivity. The dual function of bases in formic-acid-driven systems is examined alongside synergistic effects observed with mixed-base additives. In contrast, base-free CTH platforms demonstrate how tailored ligand frameworks, metal-ligand cooperativity, and engineered surface basicity can eliminate the need for external additives while maintaining high activity. Through mechanistic analysis and cross-system comparison, this review identifies the key structural, electronic, and environmental factors that differentiate base-assisted from base-free pathways. Emerging trends-including greener hydrogen donors, advanced catalyst architectures, and additive-minimized protocols-are discussed to guide future development of sustainable CTH processes. Catalysis ; Hydride ; Enantioselective synthesis ; Transfer hydrogenation ; Reactivity (psychology) ; Ligand (biochemistry) ; Function (biology) ; Compatibility (geochemistry) Asymmetric Hydrogenation and Catalysis ; Catalysis for Biomass Conversion ; Organoboron and organosilicon chemistry
Authors: Shifa Sarkar | Takefumi Yoshida | Banchhanidhi Prusti | Satya Ranjan Jena | Kuo–Chuan Ho | Masayoshi Higuchi
Source: ACS Applied Electronic Materials (article, 2025-11-21)
Field: Materials Science — Polymers and Plastics

Pixel-Level Image-Based Analysis of Spatial Kinetics and Resistance Variation in a Large-Area Electrochromic Device Electrochromic (EC) materials and devices (ECDs) have been extensively studied, providing valuable insight into their optical switching properties and material characteristics. To analyze dynamic and subtle spatial variations during switching, we developed for the first time a noninvasive, automated, image-based methodology capable of resolving EC behavior at the pixel level. Grayscale images, extracted from video recordings at 0.0333 s intervals during cyclic operation, were segmented into 8,448 localized pixel positions to quantify contrast–time profiles. First, switching nonuniformity was visualized, revealing reaction times from 0.8 to 2.0 s to reach 90% contrast change, with faster responses at the edges and slower transitions in the center. Second, segmental kinetics were evaluated by fitting time constants (τ) to each profile and linking them to composite resistances using a simplified RC model with a uniform areal capacitance (0.0133 F cm–2). The edge segment exhibited lower τ (1.79) and resistance (134.5 Ω·cm2), whereas the central pixel position showed delayed switching (1.80 s) with larger τ (2.46) and higher resistance (184.9 Ω·cm2). Finally, spatial distributions were visualized through 2D heat maps, confirming slower central regions (1.60–1.95 s), with regional average resistance of 185.7 Ω·cm2 compared to lower-resistance peripheral regions (136.8–149.6 Ω·cm2). This noninvasive approach enables a high-resolution diagnostic platform for quantifying uniformity, kinetics, and resistance distributions in large-area ECDs and is broadly applicable to diverse EC architectures influenced by spatial transport effects. Electrochromism ; Pixel ; Capacitance ; Kinetics ; Spatial variability ; Electrochromic devices ; Position (finance) ; Spatial distribution ; Grayscale Transition Metal Oxide Nanomaterials ; Conducting polymers and applications ; Nanomaterials and Printing Technologies
Authors: Susannah Molisso | Ashleigh M. Chester | Elmira Baghdaran | Jennifer Waspe | Peyman Z. Moghadam
Source: Anaesthesia (article, 2025-12-03)
Field: Chemistry — Inorganic Chemistry

Developments in nitrous oxide capture technologies: bridging current research to clinical applications Metal-organic frameworks are identified as a promising class of porous adsorbents that could be applied to a wide range of anaesthetic settings. With over 100,000 structures identified, they have a remarkable tuneability which should be further exploited in clinical settings to not only further progress towards 'net zero' targets but also to improve safety outcomes. Bridging (networking) ; Nitrous oxide ; Current (fluid) ; Volatile anesthetic ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Mesoporous Materials and Catalysis
Authors: Qicheng Sun | Mingrui Ao | Xiangqi Dong | Kaichuang Shi | Saifei Gou | Yuxuan Zhu | Zhejia Zhang | Jinshu Zhang | Yan Hu | Zhengjie Sun | Xinyu Chen | Lingli Wang | Wenzhong Bao | Peng Zhou
Source: National Science Review (article, 2025-10-30)
Field: Materials Science — Materials Chemistry

A field-programmable gate array based on wafer-scale 2D semiconductor In recent years, 2D transition-metal dichalcogenides (2D-TMDs) have garnered significant attention owing to their unique electronic properties. Particularly in the application of short-channel field-effect transistors, 2D-TMDs have demonstrated notable superiority compared with silicon. This is primarily attributed to their exceptional low off-state current enabled by their monolayer structure, which is crucial for suppressing short-channel effects. Consequently, 2D-TMDs have been widely recognized as promising candidates for future technology. However, current 2D-TMD-based semiconductor devices are predominantly focused on simple logic circuits, lacking practical validation for large-scale functional circuits. In this work, we present a top-gate 2D field-programmable gate array (FPGA) based on the 2D-TMD material molybdenum disulfide. This circuit marks the first demonstration of an FPGA that was constructed from 2D-TMDs, comprising ∼4000 field effect transistors (FETs) and programmable. In addition, our circuits demonstrate unique advantages in irradiation resistance. Our work provides a significant impetus for the further development of 2D-TMD technology towards practical applications. Electronic circuit ; Semiconductor ; Field-programmable gate array ; Field-effect transistor ; Transistor ; Monolayer ; Current (fluid) ; Molybdenum 2D Materials and Applications ; Graphene research and applications ; MXene and MAX Phase Materials
Authors: Asaad F. Hassan | Aya M. Awad | Nourhan M. Elfaramawy | Amany G. Braish
Source: Arabian Journal for Science and Engineering (article, 2025-09-16)
Field: Chemistry — Inorganic Chemistry

Synthesis of Copper Ferrite/Hydroxyapatite Nanoparticles Composite Based on Cuttlebone for the Adsorption and Photocatalytic Degradation of Diazinon Pesticide Abstract Diazinon is a persistent and environmentally resistant organophosphorus pesticide that is challenging to remove due to its aromatic structure. In this study, we developed three solid samples: copper ferrite nanoparticles (CFe), hydroxyapatite nanoparticles (NHp) based on cuttlebone, and copper ferrite/hydroxyapatite composite nanoparticles (CFHp) for the diazinon elimination through both the adsorption and photocatalytic degradation methods. The fabricated solid samples were characterized by utilizing different physicochemical techniques, including TGA, N 2 adsorption/desorption, SEM, TEM, XRD, ATR-FTIR, zeta potential, and DRS. The major experimental parameters were established for dose of solid adsorbent sample, initial concentration of diazinon, time of shaking, temperature, pH, and UV light effect. The diazinon adsorption data showed that the maximum capacity of adsorption of 432.12 mg/g was achieved via CFHp composite at adsorbent dose of 2.0 g/L, pH 7, shaking time of 3 h, and 25 °C. In addition to the nonlinear kinetic models of pseudo-second order and Elovich onto all the synthesized adsorbents, the experimental results showed the best agreement with Langmuir and Temkin nonlinear isotherm models, suggesting the beneficial and physical adsorption process. Acetone achieved the best results for desorption and regeneration up to the eight cycles. The maximum diazinon degradation percentage (100%) was achieved using 1.0 g/L as catalyst dosage, 15 mg/L of initial diazinon concentration, 90 min illumination time, and 40 °C for CFHp composite. The diazinon photodegradation was well fitted by Eyring–Polanyi and Arrhenius models onto the CFe and CFHp catalysts surface. The reusability of CFHp manifested in a 5.0% decline in degradation efficiency, demonstrating its high capability as the first copper ferrite/hydroxyapatite employed in eliminating diazinon from wastewater using the two approaches in the same article. Diazinon ; Adsorption ; Photodegradation ; Copper ; Nanoparticle ; Photocatalysis ; Langmuir adsorption model Pigment Synthesis and Properties ; Advanced Photocatalysis Techniques ; Adsorption and biosorption for pollutant removal
Authors: Ranjit Pabaati | Keerthi Reddy | B. Venkatesh | A. Akila | Periasamy Vijay | Guntheti VSree ajran | Naga Raju Maddela | Ram Prasad
Source: Sustainable Food Technology (article, 2025-12-02)
Field: Materials Science — Biomaterials

Advancements in food packaging strategies with a focus on antimicrobials and sensor technologies: a comprehensive review Food packaging using antimicrobial agents ( e.g. bacteriocins, enzymes, natural products, etc. ) along with sensor technologies helpful in minimizing the microbial growth and monitoring different factors ( e.g. temperature, pH, oxygen, contamination etc. ). Food packaging ; Focus (optics) ; Active packaging ; Antimicrobial ; Food safety ; Food industry ; Food products Nanocomposite Films for Food Packaging ; Biopolymer Synthesis and Applications ; Microbial Inactivation Methods
Authors: Vipin Kumar | Pushpendra Kumar | Gyanendra Kumar Maurya
Source: Functional Thin Films and Energy Materials (article, 2025-10-13)
Field: Materials Science — Materials Chemistry

Tunable Anisotropic Optoelectronic Properties and Scintillation Performance of Octahedrally Coordinated SiS2 Monolayer Investigation of electronic and optical properties is important for integrating the material into devices. The investigated electronic characteristics of the SiS2 monolayer reveal that the band gap in the noble-metal-doped system increases significantly with increasing doping concentration. However, its indirect band gap features persist even after doping. A slight increase in doping concentration shifts the material’s band gap. Several quantum-chemical quantities were calculated using the concepts of HOMO and LUMO energy states to gain insight into the material’s kinetic stability and chemical reactivity. The investigated optical quantities depend on dopant concentration and light polarization in the visible and UV regions, suggesting the material’s integration into optoelectronic devices. The polarization-dependent light absorption in the SiS2 can be used to build on-chip polarizers and polarization-sensitive photodetectors. It is a material with a negative real dielectric constant, indicating its potential applications in super- and hyper-lenses, optical switches, and other novel optical thin-film-based components and devices. In addition to their excellent optoelectronic properties, the scintillation performance of these materials has also been evaluated. The calculated output light yield under ideal conditions is highest for the pure material, exceeding that of several reported halide-based scintillators. It is also observed that the scintillation performance is slightly reduced in the doped materials. The studied scintillation properties of SiS2 monolayers suggest that it is a potential candidate for applications in high-energy physics, diagnostics, imaging, and security. Therefore, this work suggests that the studied materials are excellent for anisotropic optoelectronic and scintillating devices. Scintillation ; Monolayer ; Band gap ; Anisotropy ; Dopant ; Doping ; Polarization (electrochemistry) ; Dielectric 2D Materials and Applications ; Silicon Nanostructures and Photoluminescence ; Chemical and Physical Properties of Materials
Authors: Lei Zhang | Lars Banko | Wolfgang Schuhmann | Alfred Ludwig | Markus Stricker
Source: Digital Discovery (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Composition-property extrapolation for compositionally complex solid solutions based on word embeddings Word embeddings based on scientific literature, combined with data from compositionally less complex systems, enable performance extrapolation and discovery for compositionally complex materials. Extrapolation ; Property (philosophy) ; Composition (language) ; Word (group theory) ; Mathematics ; Computer science ; Arithmetic ; Linguistics ; Mathematical analysis ; Philosophy ; Geometry Machine Learning in Materials Science ; Crystallization and Solubility Studies ; Thermal and Kinetic Analysis
Authors: Khaled Younes | Walid Al-Shaar | M. Hochlaf | Maroua Fattouche | Salah Belaıdı | Christina El Sawda
Source: Processes (article, 2025-01-11)
Field: Chemistry — Organic Chemistry

Exploring Principal Component Analysis for Enhanced Insights into Physical and Operational Characteristics of Palladium-Based Membrane Composites: Advancing Hydrogen (H2) Energy Potential to Revolutionize the Energy Sector In this study, we used Principal Component Analysis (PCA) to evaluate the physical and operational properties of palladium (Pd)-based membrane composites, focusing on variables like temperature, differential pressure (ΔP), thickness, hydrogen (H2) permeability, and H2 flux. The analysis revealed that the first two principal components explained 53.16% of the total variance, indicating moderate explanatory power. Interdependencies were observed among temperature, thickness, H2 flux, and H2 permeability, while ΔP functioned independently. This study found similarities among membranes, such as eco-friendly chitosan-based membranes, which performed comparably to conventional options like Pd–PSS and Pd–Cu/αAl2O3. Overall, PCA proved to be an invaluable tool for uncovering hidden patterns, optimizing experimental processes, and deepening the understanding of Pd-based membranes. The findings underscore PCA’s potential to enhance material performance and promote sustainable alternatives, with practical benefits for advancing hydrogen separation technologies. This study illustrates how data-driven approaches can refine material analysis and drive innovation in membrane design. Principal component analysis ; Membrane ; Interdependence ; Hydrogen ; Materials science ; Permeability (electromagnetism) ; Process engineering ; Computer science ; Environmental science ; Biological system ; Chemical engineering ; Chemistry ; Engineering ; Artificial intelligence Nanomaterials for catalytic reactions ; Membrane Separation and Gas Transport ; Membrane-based Ion Separation Techniques
Authors: Elisavet Tatsi | Gaia Roberta Ragno | Andrea Nitti | Chiara Botta | Stefano Turri | Dario Pasini | Gianmarco Griffini
Source: Communications Chemistry (article, 2025-10-17)
Field: Materials Science — Materials Chemistry

Tailoring aggregation-induced emission in luminescent solar concentrators through controlled polymerization Luminescent solar concentrators (LSCs) hold great potential as versatile energy conversion systems for diverse applications. Here, we explore the covalent incorporation of aggregation-induced emission (AIE) luminogens into polymeric backbones for LSCs. Copolymers based on methyl-methacrylate and an AIE-active monomer (tetraphenyl ethylene methacrylate - TPEMA) are synthesized using free radical (FR) and reversible addition-fragmentation chain transfer (RAFT) polymerizations. By integrating TPEMA into the polymer structure, we exploit its unique emission properties when the AIEgens are in close proximity. RAFT polymerization affords copolymers with narrower molecular weight distribution, improved thermal stability, higher glass transition temperature, and optical properties that scale positively with TPEMA content, outperforming FR analogues. RAFT-based LSC devices exhibit more consistent performance, underscoring the importance of controlled polymerization on AIEgen response and device behavior. This study demonstrates an effective strategy to enhance LSC response through synthetic control of the macromolecular network and strategic incorporation of AIEgens into luminescent polymer matrices. Polymerization ; Polymer ; Monomer ; Luminescence ; Copolymer ; Macromolecule ; Chain transfer ; Radical polymerization Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Photochemistry and Electron Transfer Studies
Authors: Mateusz Witkowski | Szymon Śmiga | So Hirata | Pavlo O. Dral | Ireneusz Grabowski
Source: The Journal of Physical Chemistry A (article, 2025-09-10)
Field: Chemistry — Spectroscopy

Ultrafast Correlation Energy Estimator A virtually no-cost method is proposed that can compute the correlation energies of general, covalently bonded, organic, and inorganic molecules (including conjugated π-electron systems) with a well-defined dominant Lewis structure at the accuracy of 99.5% of the near-exact values determined by the coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] in the complete-basis-set (CBS) limit. This Correlation Energy Per Bond (CEPB) method assigns a partial correlation energy to each bond type (characterized by the identities of the two atoms forming the bond and its integer bond order) and to a lone pair, regardless of the bond length, bond angle, sp-hybridization, π-electron conjugation, ionicity, noncovalent interactions, etc. At its current stage, the method is mainly suitable for near-equilibrium geometries. The correlation energies per bond are determined by a fit to the CCSD(T)/CBS benchmarks. It can neither improve the equilibrium structures nor discern conformers or positional isomers, yet its accuracy for reaction energies rivals that of the second-order Møller-Plesset perturbation theory, which is far more expensive. Its promising performance underscores the possibility that surprisingly compact, chemically intuitive molecular fragments exist into which correlation energies can be partitioned, leading to various ultrafast correlation-energy estimators tailored to different purposes. Bond energy ; Covalent bond ; Estimator ; Molecule ; Correlation ; Bond ; Electronic correlation ; Energy (signal processing) ; Perturbation theory (quantum mechanics) Spectroscopy and Laser Applications ; Terahertz technology and applications ; Photonic and Optical Devices
Authors: Ricardo Júnior de Oliveira Silva | Karin Graf | Maria Lúcia Leite Ribeiro Okimoto
Source: Journal of Engineering and Applied Science (article, 2025-12-01)
Field: Materials Science — Polymers and Plastics

Plastic waste recycling: an overview of the mechanical, chemical, and thermal technologies Abstract With the increasing production and consumption of plastics all over the world, polymer recycling techniques have been extensively studied in the literature. However, polymer recycling still faces some challenges that can hinder its optimal efficiency and sustainability, such as the decentralized origins of plastic waste and contamination. Therefore, understanding the intricacies of existing recycling methods plays a crucial role in advancing the management of plastic waste. This article provides a comprehensive overview of the polymer recycling techniques, examining mechanical, chemical, and thermal methods applied to commodity polymers (PET, HDPE, PVC, LDPE, PP, and PS) and selected thermosets (unsaturated polyester resin, phenolic, and epoxy resins). The review shows that although mechanical recycling is the most used method for thermoplastics because of its simplicity and cost-effectiveness, it still faces significant challenges regarding the degradation of mechanical properties and contamination. As for chemical recycling, it is regarded as a promising option to convert polymer waste into high-quality components; however, factors such as economic viability and technological and chemical reaction complexity still pose a significant challenge in the scalability of this technique. Thermal recycling, in turn, is responsible for generating thermal energy from urban solid waste. It enables the use of plastics that are difficult to reprocess through mechanical and chemical recycling routes. Nevertheless, some concerns remain regarding gas emissions and environmental impact. Plastic waste ; Reuse ; Raw material ; Chemical industry ; Sustainability ; Polymer ; Thermosetting polymer ; Commodity chemicals ; Material efficiency Polymer Science and PVC ; Microplastics and Plastic Pollution ; Natural Fiber Reinforced Composites
Authors: Dipta B. Ghosh | Bijaya B. Karki | Jianwei Wang
Source: Physics and Chemistry of Minerals (article, 2025-01-16)
Field: Materials Science — Materials Chemistry

Speciation and diffusive dynamics in hydrated grain boundaries of complex oxide Gd2Ti2O7 Abstract Grain boundaries in polycrystalline materials significantly affect their properties, such as ionic transport, corrosion, and chemical durability. The pyrochlore compound (Gd 2 Ti 2 O 7 ) is employed as a model for complex oxides and is known for its diverse applications, including nuclear waste immobilization. Density functional theory-based first-principles molecular dynamics simulations were performed at different temperatures on the hydrated grain boundary system. The results show extensive transformations within the grain boundaries among hydrous water species (OH − , H 2 O, and H 3 O + ). The temperature dependence of self-diffusion coefficients follows Arrhenius behavior, with an activation energy of 35.9 kJ/mol for hydrogen and 46.3 kJ/mol for oxygen. The lifetime of OH − is about three to four times longer than that of H 2 O at temperatures from 800 to 2100 K, suggesting the greater stability of OH − over H 2 O, a unique characteristic of the grain boundaries. The estimated lifetime of the hydrous species decreases as the temperature increases, with an activation energy of 9.9 kJ/mol for OH − and 13.4 kJ/mol for H 2 O. While Gd 3 + is more mobile than Ti 4+ , both the Gd 3 + and Ti 4+ cations are orders of magnitude less mobile than the water species. The results suggest that water species are much more mobile within grain boundaries than in the bulk crystal and have the potential to penetrate deep into polycrystalline materials through grain boundaries, leading to grain boundary degradation and dissolution. The different mobilities of cations in complex oxides can lead to leaching of certain cations and incongruent dissolution during the chemical weathering of Earth and industrial materials. Chemistry ; Genetic algorithm ; Grain boundary ; Dynamics (music) ; Chemical physics ; Oxide ; Evolutionary biology ; Crystallography ; Microstructure ; Organic chemistry Nuclear materials and radiation effects ; Advanced Condensed Matter Physics ; Nuclear Materials and Properties