jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: María Elena Sánchez Vergara | Ismael Cosme | José Ramón Álvarez Bada
Source: Polymers (article, 2025-06-05)
Field: Materials Science — Polymers and Plastics

Substrate-Dependent Performance of ZnTTBPc–PMMA Composite Films on Rigid, Flexible, and Sustainable Materials for Wearable Devices The purpose of this work is to evaluate the potential use of zinc 2,9,16,23-tetra-tert-butyl-29H,31H-phthalocyanine (ZnTTBPc) embedded in polymethyl methacrylate (PMMA) and deposited on different substrates in active films for wearable device (WD) applications. The inclusion of PMMA as a matrix facilitates the incorporation of ZnTTBPc. The composite films were deposited by drop casting on PET, glass, and n-type silicon, as well as on innovative substrates, such as palm leaves and polyester. Regarding the composite films, surface analysis using SEM and AFM revealed substrate-dependent differences in film roughness, grain distribution, and crack formation, highlighting the influence of substrate morphology and drying dynamics on the structural integrity of the composite films. With respect to fluorescent and optical behavior, the highest fluorescence intensity (2573) and reflectance (75%) were obtained for the film deposited on palm, while the lowest optical band gap (1.52 eV) was found in the film on polyester fabric. Substrate-film interactions and deposition dynamics play a critical role in determining the structural integrity and topography of composite films, which, in turn, influence optical properties, fluorescence, and band gap. The multifaceted properties of all tested systems with the film structure, substrate/ZnTTBPc-PMMA suggest new possibilities for wearable electronics applications. Materials science ; Substrate (aquarium) ; Composite number ; Polyester ; Composite material ; Surface roughness Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Ziqi Wang | Kenry Kenry
Source: Materials Chemistry Frontiers (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Explainable ensemble learning to predict anisotropic nanomaterial band gap using atomic-scale structural descriptors We demonstrated the implementation of explainable ensemble learning to predict the electronic band gap of anisotropic nanomaterials based on atomic-scale structural descriptors. Ensemble learning ; Nanomaterials ; Anisotropy ; Band gap Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Computational Drug Discovery Methods
Authors: Xiao-Qi Han | Ze-Feng Gao | Peng-Jie Guo | Zhong-Yi Lu
Source: ArXiv.org (article, 2025-12-24)
Field: Materials Science — Materials Chemistry

PhononBench:A Large-Scale Phonon-Based Benchmark for Dynamical Stability in Crystal Generation In this work, we introduce PhononBench, the first large-scale benchmark for dynamical stability in AI-generated crystals. Leveraging the recently developed MatterSim interatomic potential, which achieves DFT-level accuracy in phonon predictions across more than 10,000 materials, PhononBench enables efficient large-scale phonon calculations and dynamical-stability analysis for 108,843 crystal structures generated by six leading crystal generation models. PhononBench reveals a widespread limitation of current generative models in ensuring dynamical stability: the average dynamical-stability rate across all generated structures is only 25.83%, with the top-performing model, MatterGen, reaching just 41.0%. Further case studies show that in property-targeted generation-illustrated here by band-gap conditioning with MatterGen--the dynamical-stability rate remains as low as 23.5% even at the optimal band-gap condition of 0.5 eV. In space-group-controlled generation, higher-symmetry crystals exhibit better stability (e.g., cubic systems achieve rates up to 49.2%), yet the average stability across all controlled generations is still only 34.4%. An important additional outcome of this study is the identification of 28,119 crystal structures that are phonon-stable across the entire Brillouin zone, providing a substantial pool of reliable candidates for future materials exploration. By establishing the first large-scale dynamical-stability benchmark, this work systematically highlights the current limitations of crystal generation models and offers essential evaluation criteria and guidance for their future development toward the design and discovery of physically viable materials. All model-generated crystal structures, phonon calculation results, and the high-throughput evaluation workflows developed in PhononBench will be openly released at https://github.com/xqh19970407/PhononBench Benchmark (surveying) ; Stability (learning theory) ; Crystal (programming language) ; Phonon ; Identification (biology) ; Work (physics) ; Brillouin zone Machine Learning in Materials Science ; Thermal properties of materials ; Topological Materials and Phenomena
Authors: Qiang Fu | Zilong Xie | Hui Zhou | R.H. Li | Xizhi Chen | Zirui Wang | Weizhi Lin | Zhengli Dou | Kai Wu
Source: Research Square (preprint, 2025-09-01)
Field: Materials Science — Materials Chemistry

Advanced thermal interface materials based on ultra-thin and ultra-strong metal-gel Materials science ; Interface (matter) ; Metal ; Thermal ; Metallurgy ; Nanotechnology ; Composite material ; Physics ; Thermodynamics Thermal properties of materials ; Aerogels and thermal insulation ; Heat Transfer and Optimization
Authors: S Charishma | Govinda Rao Kamala | B L S Hansika
Source: Journal of Pharma Insights and Research. (article, 2025-08-05)
Field: Chemistry — Organic Chemistry

Recent Advances in Synthesis, Mechanism of Action and Therapeutic Applications of Azepines Seven-membered nitrogen heterocycles, particularly azepines, are important structural scaffolds in medicinal chemistry and drug development. The non-planar, non-aromatic nature of azepines offers unique conformational flexibility, making them valuable building blocks for pharmaceutical compounds. The expansion of five- and six-membered rings through thermal, photochemical, and microwave-assisted methods has led to diverse azepine, azepinone, and azepane derivatives. Molecular docking studies and structure-activity relationship analyses have revealed crucial insights into their binding mechanisms with therapeutic targets. Azepine-based compounds demonstrate broad pharmacological activities, including antipsychotic, antidepressant, anticonvulsant, and anticancer properties. The development of novel synthetic methodologies, particularly environmentally benign approaches, has facilitated the generation of functionalized azepine derivatives. Recent advances in transition metal catalysis and organocatalytic methods have enabled selective transformations while adhering to green chemistry principles. The incorporation of azepine moieties in drug design has resulted in over 60 approved medications, indicating their therapeutic significance. The aim of this review is to discuss about the synthesis, structure-activity relationships, and biological applications of azepine-containing compounds Mechanism (biology) ; Computer science ; Action (physics) ; Epistemology ; Philosophy ; Physics Chemical synthesis and alkaloids ; Synthesis and pharmacology of benzodiazepine derivatives ; Advanced Synthetic Organic Chemistry
Authors: Saransh Arora | Vighnesh Ginde | Swati Tanwar | Marwan El Chazli | Raj B. Bhatt | Elazer R. Edelman | Debadrita Paria | Ishan Barman
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-06-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Affordable plasmonic biosensing: democratizing SERS with scalable, field-compatible substrate fabrication Efficient and accurate plasmonic biosensing in the field remains a significant challenge. Despite its potential to revolutionize point-of-care (PoC) diagnostics through its unparalleled sensitivity and precise molecular fingerprinting capabilities, adoption of traditional surface-enhanced Raman spectroscopy (SERS) in the field has not proven feasible yet. High production and material costs, complex fabrication methods, reliance on specialized equipment, and persistent issues with sensor stability and reproducibility continue to impede development for PoC use. Addressing these challenges, this study innovates a democratized and cost-effective fabrication kit that enables the production of SERS substrates using commonly available materials and straightforward electrochemistry techniques without compromising on sensitivity and reproducibility. Importantly, this method leverages commercially available bottled water and simple battery-powered fabrication, thereby eliminating reliance on a power grid and enabling the local production of biosensors in resource-restricted and conflict-affected areas. The cost of producing the fabrication kit is $39.54 with raw materials purchased at bulk retail prices, while the cost of consumables for fabricating each test is just 1.33¢. To ensure real-world feasibility, we conducted a comprehensive reproducibility analysis, where consistent plasmonic enhancement was observed across multiple production batches. Furthermore, we demonstrated their efficacy in two critical applications: the rapid detection of bacteria and pesticides. We detect trace levels of pesticides such as Thiram and Thiabendazole down to 0.1 ppm using a digital SERS approach. We also demonstrated the identification of bacteria isolated from culture, namely <i>Escherichia coli</i> and <i>Bacillus subtilis.</i> We envision that this label-free, high-sensitivity substrate, when paired with portable Raman spectrometers, could open doors for a new era of field-deployable biosensing, paving the way for its adoption for a plethora of applications, from public health to food testing. Plasmon ; Biosensor ; Fabrication ; Nanotechnology ; Substrate (aquarium) ; Scalability ; Materials science ; Optoelectronics ; Computer science ; Biology ; Medicine Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Biosensors and Analytical Detection
Authors: Ziren Xiong | Hao Zhu | Zhengyang Long | Hao Wang | Lizhikun Gong | Chuanyang Cai | Hui Zeng | Yangyuan Tu | Shoufeng Yang | Lei Yin | Ruiqing Cheng | Yao Wen | Jun He
Source: Frontiers of Physics (article, 2025-11-06)
Field: Materials Science — Materials Chemistry

The synthesis of two-dimensional materials for post-Moore integrated circuits With the continuous scaling down of channel dimensions, the relentless miniaturization of CMOS-based integrated circuits is increasingly constrained by short-channel effects, leakage currents, and quantum tunneling phenomena, suggesting that Moore’s Law is approaching its physical limits. Two-dimensional (2D) materials, distinguished by their ultrathin nature, exceptional carrier mobility, and intrinsic passivation characteristics, offer a promising solution to mitigate short-channel effects while maintaining ultra-low leakage currents. Consequently, they are considered a viable pathway for further device miniaturization. In this review, we focus on 2D transistors, elaborating on recent advancements in synthesizing wafer-scale single-crystal 2D semiconductor materials, with particular emphasis on low-temperature (< 450 °C) synthesis techniques. Additionally, this review summarizes innovative strategies for synthesizing 2D dielectric layers that exhibit superior compatible with 2D semiconductor materials. Subsequently, this review discusses strategies to optimize the contact between 2D semiconductor materials and metal electrodes. Crucial advancements in 2D transistor technology, encompassing large-scale integration and unconventional device architectures, are also highlighted. Finally, this review delineates the major technical challenges and potential optimization directions for 2D transistors. This review is confident that resolving these bottlenecks will catalyze unprecedented advancements in post-Moore integrated circuit technology. Miniaturization ; Integrated circuit ; Transistor ; Leakage (economics) ; Quantum tunnelling ; Electronic circuit ; Semiconductor ; Passivation 2D Materials and Applications ; Ferroelectric and Negative Capacitance Devices ; MXene and MAX Phase Materials
Authors: Santhosh T.C.M. | Sivanath Reddy G.V | Kotresh Savanur | Padmavathy N
Source: International Journal of Environmental Sciences (article, 2025-09-01)
Field: Materials Science — Materials Chemistry

Synthesis and Characterization of Zno Nanoparticles for Photocatalytic Degradation of Organic Dyes Zinc oxide (ZnO) nanoparticles have garnered significant attention due to their exceptional photocatalytic properties, low toxicity, and environmental compatibility. This study focuses on the synthesis of ZnO nanoparticles using a cost-effective sol-gel method, followed by comprehensive characterization employing XRD, SEM, TEM, UV-Vis spectroscopy, and FTIR analysis. The synthesized nanoparticles exhibit hexagonal wurtzite structure and nanoscale morphology with high surface area, crucial for enhanced photocatalytic performance. Photocatalytic activity was evaluated using methylene blue and rhodamine B as model organic dyes under UV and visible light irradiation. The results demonstrate substantial degradation efficiency, attributed to the high crystallinity and optical properties of ZnO nanoparticles. This work underscores the potential of ZnO-based photocatalysts in wastewater treatment applications, providing insight into their structure-activity relationship and laying groundwork for future development in environmental remediation technologies. Photocatalysis ; Degradation (telecommunications) ; Characterization (materials science) ; Nanoparticle ; Materials science ; Organic dye ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry ; Catalysis ; Computer science Copper-based nanomaterials and applications ; ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors
Authors: Dayoung Park | Jun-Young Park | Hyeongwon Jeong | Yo Han Kim | Jae‐ha Myung
Source: International Journal of Energy Research (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Tailoring Oxygen Vacancy Concentration and Triple‐Phase Boundaries in Transition Metal‐Doped La <sub>0.8</sub> Sr <sub>0.2</sub> MnO <sub> 3– <i>δ</i> </sub> Air Electrodes for High‐Performance Solid Oxide Cells Solid oxide cells (SOCs) have attracted significant attention as promising energy conversion systems due to their reversibility and high efficiency. La 0.8 Sr 0.2 MnO 3– δ (LSM) is a conventionally used air electrode in SOCs but suffers from low electrochemical activity at low operating temperatures, limiting its overall cell performance. This study presents the development of transition metal‐doped LSM perovskite oxides to enhance electrochemical activity. The developed electrodes, sintered at various temperatures, exhibited improved performance in both the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). This enhancement was primarily attributed to two key factors: the high concentration of oxygen vacancies () and the increased density of triple‐phase boundaries (TPBs). In half‐cell tests, La 0.8 Sr 0.2 Mn 0.8 Co 0.2 O 3– δ (LSMCo)–scandia stabilized zirconia (ScSZ) exhibited an eight‐fold reduction in polarization resistance (0.034 Ω cm 2 versus 0.29 Ω cm 2 for undoped LSM–ScSZ) at 800°C. Furthermore, a single cell with the LSMCo–ScSZ electrode achieved a maximum power density of 0.7 W/cm 2 in fuel cell mode and a current density of 0.8 A/cm 2 in electrolysis cell mode (at 1.3 V) under 50% H 2 O/H 2 fuel conditions at 800°C. These results provide a viable and straightforward strategy for enhancing the electrochemical activity of the air electrodes in diverse and sustainable energy applications. Doping ; Oxygen ; Materials science ; Electrode ; Transition metal ; Vacancy defect ; Analytical Chemistry (journal) ; Phase transition ; Triple junction ; Phase (matter) ; Chemistry ; Condensed matter physics ; Physical chemistry ; Crystallography ; Optoelectronics ; Physics Advancements in Solid Oxide Fuel Cells ; Magnetic and transport properties of perovskites and related materials ; Electronic and Structural Properties of Oxides
Authors: Marco Werner | Johanna Engelke | Ralf Schweins | Jens‐Uwe Sommer | Albena Lederer
Source: ChemRxiv (preprint, 2025-06-19)
Field: Materials Science — Materials Chemistry

Linking Structure and Topology in Single-Chain Nanoparticles using Simulations and Scattering Data We investigate the structure of single-chain nanoparticles (SCNP) on the basis of small angle neutron scattering (SANS) data. The folding of poly(pentafluorobenzyl- stat-tert-butyl acrylate) precursors in a controlled solvent environment is simulated using a coarse grained Monte Carlo model. Simulation results closely follow the experimental signature of compaction at intermediate wave vectors under variation of crosslinker density. The good agreement allows, vice versa, relating structural features observed in scattering experiments with the underlying topological state that emerged during the crosslinking. By exploring ensembles in sequence space of the crosslinkable monomers, we show that experimental SCNPs were typically in a sparse state when compared to fractal globules. However, a subgroup of SCNPs with highest compaction shows signatures of the form factor expected for a dense sphere. Hence, we enable the predictive design of soft nanoparticles under variation of solvent quality and sequence for the given precursor- and folding chemistry. Single chain ; Monte Carlo method ; Monomer ; Folding (DSP implementation) ; Neutron scattering ; Sequence (biology) ; Nanoparticle ; Scattering ; Structure factor ; Materials science ; Compaction ; Chain (unit) ; Acrylate ; Topology (electrical circuits) ; Physics ; Chemical physics ; Crystallography ; Chemistry ; Nanotechnology ; Optics ; Mathematics ; Polymer ; Combinatorics Material Dynamics and Properties ; Pickering emulsions and particle stabilization ; Theoretical and Computational Physics
Authors: Zhuofan Shen | Mary G. Siriboe | Xinkun Ren | Thakshila Dayananda | Jermaine L. Jenkins | Sagar D. Khare | Rudi Fasan
Source: ChemRxiv (preprint, 2025-06-19)
Field: Chemistry — Organic Chemistry

Computational Design of Generalist Cyclopropanases with Stereodivergent Selectivity Stereodivergent catalysis, whereby the full complement of stereoisomeric products is obtained through a set of stereocomplementary catalysts, represents a powerful tool for synthetic organic and medicinal chemistry. Despite recent progress in engineering biocatalysts for new-to-nature cyclopropanation reactions, cyclopropanases featuring a combination of stereodivergent selectivity with broad substrate scope have been elusive. Here, we report a mechanism-based, multi-state computational design workflow useful for the design of ‘generalist’ cyclopropanation biocatalysts with tailored selectivity. Using this strategy, cyclopropanases with high and predictable trans-(1R,2R), cis-(1R,2S), or cis-(1S,2R)-stereoselectivity in the transformation of a broad range of olefin substrates were designed based on three different hemoprotein scaffolds, including one (indoleamine 2,3-dioxygenase-1) previously not known to support non-native carbene transfer reactions. Combined with a previously reported trans-(1S,2S)-stereoselective cyclopropanase, this biocatalytic toolbox provides access to a full set of cyclopropane stereoisomers from over 20 structurally diverse olefin substrates with high diastereo- and enantioselectivity (up to 99% de. and 99% ee). Crystal structures of a designed catalyst show good agreement with the computational model and highlight the role of subtle conformational heterogeneity in determining stereoselectivity. We envision that the present computational design methodology can guide the development of stereodivergent biocatalysts for other carbene transfer reactions and abiological transformations. Stereoselectivity ; Cyclopropanation ; Chemistry ; Selectivity ; Combinatorial chemistry ; Carbene ; Olefin fiber ; Cyclopropane ; Stereochemistry ; Catalysis ; Organic chemistry ; Ring (chemistry) Cyclopropane Reaction Mechanisms ; Click Chemistry and Applications ; Enzyme Catalysis and Immobilization
Authors: Ayesha Kausar
Source: Advances in Materials Science (article, 2025-03-01)
Field: Materials Science — Materials Chemistry

Graphene Quantum Dots in Conjugated and Rubbery Matrices - Stipulations and Physical/Technical Attributes Abstract This leading-edge overview delivers an all-inclusive knowledge on fundamentals, state-of-the-art, and technicalities of two important polymer categories filled with graphene quantum dots, namely conjugated polymer/graphene quantum dots and rubber/graphene quantum dots nanocomposites. According to the literature up till now, facile and efficient fabrication methods, like in situ polymerization, solution mixing, melt blending, etc. have been reported for these graphene quantum dots derived hybrids. The ensuing graphene quantum dots based nanocomposites were inspected for microstructural, electrical conductivity, charge transportation, thermal/mechanical resistance, fluorescence properties, and allied valuable physical features. Incidentally, we notice promising applications of inimitable categories of conjugated polymer/graphene quantum dots and rubber/graphene quantum dots hybrids for gas/molecular/piezoelectric sensors, supercapacitors, and biomedical areas. Nevertheless, due to limited reports on applied sides of graphene quantum dots filled conjugated/rubbery matrices, future research attempts seem indispensable to resolve challenges of optimized/controlled processing and also to unveil structure-property-performance links and synergistic mechanisms for developing next generation industrial level conjugated polymer/graphene quantum dots and rubber/graphene quantum dots nanocomposites. Conjugated system ; Quantum dot ; Graphene ; Materials science ; Nanotechnology ; Quantum ; Polymer science ; Physics ; Composite material ; Polymer ; Quantum mechanics Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications ; Graphene research and applications