jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Salah Abdo | Khalil As’ham | Ambali Alade Odebowale | Sanjida Akter | Amer Abdulghani | Ibrahim Al‐Ani | Haroldo T. Hattori | Andrey E. Miroshnichenko
Source: Applied Sciences (article, 2025-01-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Near-Ultraviolet Photodetector Based on the TaC: Cu/4 H Silicon Carbide Heterostructure Photodetectors (PDs) based on 4H silicon carbide (SiC) have garnered significant interest due to their exceptional optoelectronic properties. However, their photoresponse is typically restricted to the ultraviolet (UV) region, with limited light absorption beyond 380 nm, which constrains their utility in visible light detection applications. To overcome this limitation, an efficient photodetector was developed using an alloy with TaC (80%) and Cu (20%) on a 4H n-type SiC substrate, enabling effective light detection at 405 nm. The device exhibited high performance with a high photoresponsivity of 1.66 AW−1 and a specific detectivity of 2.69×108 Jones at 405 nm. The superior performance of the device is ascribed to the enhanced electrical conductivity and optical absorption of the TaC: Cu layer on the 4H SiC substrate, particularly in the near-ultraviolet region. This photodetector combines ease of fabrication with significant performance improvements, expanding the potential applications of 4H SiC in high-temperature optoelectronics. It also introduces a promising pathway for enhancing 4H SiC-based photodetection capabilities across broader spectral ranges. Materials science ; Silicon carbide ; Photodetector ; Ultraviolet ; Optoelectronics ; Heterojunction ; Metallurgy Ga2O3 and related materials ; Optical Coatings and Gratings ; GaN-based semiconductor devices and materials
Authors: Narasimha Raghavendra | Sharanappa Chapi | M. V. Murugendrappa | Małgorzata Pawlak | Mohammad Reza Saeb
Source: Energies (article, 2025-01-07)
Field: Materials Science — Materials Chemistry

Sustainable Corrosion Inhibitors from Pharmaceutical Wastes: Advancing Energy-Efficient Chemistry with Green Solutions Pharmaceutical waste is a type of bio-waste inevitably generated by the pharmaceutical industry, often due to regulatory changes, product deterioration, or expiration. However, their collection and valorization can be approached from a sustainable perspective, offering potential energy-efficient solutions. In this work, the expired Eslicarbazepine acetate drug (ESLD) was utilized as a sustainable anticorrosive agent against mild steel in a 3 M HCl wash solution. Experimental tests combined with theoretical Density Functional Theory (DFT) and Monte Carlo (MC) simulations revealed the corrosion inhibition potential of ESLD. The gasometrical results revealed a high inhibition efficiency rate of 98% upon increases in concentration of expired ESLD from 0.25 to 1.00 mg·L−1, whereas hydrogen gas evolution decreased to 0.7 mL. An impedance investigation evidenced the pivotal role of charge transfer in reducing the disintegration process. As per DFT computations and MC simulation, electron-rich elements in the expired ESLD were key in controlling the dissolution through the adsorption process. Contact angle studies revealed that the increment in the contact angle from 61° to 80° in the presence of expired ESLD validates the chemical, electrochemical, and computational results. This approach not only mitigates pharmaceutical pollution, but also exemplifies the integration of green chemistry principles into corrosion protection, contributing to energy-efficient and sustainable industrial practices. Green chemistry ; Corrosion ; Sustainable energy ; Efficient energy use ; Biochemical engineering ; Waste management ; Chemistry ; Renewable energy ; Business ; Engineering ; Organic chemistry ; Reaction mechanism Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Xinlei Liu | Lei Wang | Wei Li | Jingwei Wan
Source: Journal of Raman Spectroscopy (article, 2025-01-26)
Field: Chemistry — Analytical Chemistry

Rapid Identification of Plastic Beverage Bottles by Using Raman Spectroscopy Combined With Machine Learning Algorithm ABSTRACT Rapid and accurate identification of plastic beverage bottles is of great importance because plastic beverage bottles can be encountered as physical evidence in cases involving assaults, thefts, and homicides. In this experiment, 40 commercially available plastic beverage bottles were collected as experimental samples, and their Raman spectral data were collected. Initially, the samples were classified into two categories of polyethylene terephthalate (PET) and polyethylene (PE), and the 35 PET samples were further clustered into three categories by K‐means clustering. Savitzky–Golay algorithm smoothing, standard normal variate, multiple scattering correction, and first‐order derivatives were utilized to improve the quality of the Raman spectra. A convolutional neural network (CNN) model was constructed for the classification and identification, and four evaluation indexes, such as accuracy, precision, recall, and F1‐score, were utilized to compare the model's performance under the four types of preprocessing. The results show that the spectral data preprocessing combining SG and MSC has higher accuracy than other preprocessing methods, and the CNN classification model has the best performance, with 100% correct classification rate in both the training set and the test set, respectively. In conclusion, the results show that convolutional neural networks, when used in combination with Raman spectroscopy, can quickly detect the type of plastic beverage bottle, which is crucial for solving crimes. Raman spectroscopy ; Identification (biology) ; Algorithm ; Artificial intelligence ; Materials science ; Computer science ; Analytical Chemistry (journal) ; Pattern recognition (psychology) ; Chemistry ; Chromatography ; Physics ; Optics ; Biology ; Botany Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Identification and Quantification in Food
Authors: Tin Kyawoo | Tiefeng Wei | Naveed Karim | Chao Jiang | Saeed Ahmed | Huiyu Li | Yongjun Feng
Source: Materials (article, 2025-02-11)
Field: Materials Science — Materials Chemistry

Magnesium Silicate Honeycomb Structure on Attapulgite Clay Composite by Self-Template Method for Adsorption of Methylene Blue A series of porous silica materials coated with honeycomb-like magnesium silicate were prepared under hydrothermal conditions, using natural one-dimensional porous attapulgite as the template and a silicon source with different Mg/Si ratios, by adjusting the amount of MgCl<sub>2</sub>⋅6H<sub>2</sub>O and the attapulgite precursor and regulating pH. The influence of the Mg/Si ratios was carefully investigated on morphology, pore structure, and related adsorption actions toward methylene blue. The Langmuir isotherm and pseudo-second-order kinetic models were used to explain the adsorption behavior of methylene blue. The synthesized composite with the lowest magnesium content displayed the highest removal capability of 166.67 mg/g for methylene blue, with a zeta potential of -18.18 mV, a specific surface area of 310.4 m<sup>2</sup>/g, and an average pore size of 3.7 nm. The removal result was the synergetic adsorption between porous magnesium silicate grown on the surface and the rest of the silica, further indicating that the attapulgite is available as a silicon source and a rod-shaped template for magnesium silicate. Methylene blue ; Adsorption ; Magnesium ; Silicate ; Materials science ; Chemical engineering ; Zeta potential ; Langmuir adsorption model ; Hydrothermal circulation ; Silicon ; Composite number ; Inorganic chemistry ; Nuclear chemistry ; Chemistry ; Composite material ; Organic chemistry ; Metallurgy ; Nanotechnology ; Catalysis Mesoporous Materials and Catalysis ; Layered Double Hydroxides Synthesis and Applications ; Aerogels and thermal insulation
Authors: Luca Binci | Nicola Marzari | Iurii Timrov
Source: npj Computational Materials (article, 2025-04-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals Spin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices. However, accurately modeling these in transition-metal and rare-earth compounds remains a formidable challenge. Here, we present a fully first-principles approach for calculating spin-wave spectra based on time-dependent (TD) density-functional perturbation theory (DFPT), using nonempirical Hubbard functionals. This approach is implemented in a general noncollinear formulation, enabling the study of magnons in both collinear and noncollinear magnetic systems. Unlike methods that rely on empirical Hubbard <i>U</i> parameters to describe the ground state, and Heisenberg Hamiltonians for describing magnetic excitations, the methodology developed here probes directly the dynamical spin susceptibility (efficiently evaluated with TDDFPT throught the Liouville-Lanczos approach), and treats the linear variation of the Hubbard augmentation (in itself calculated non-empirically) in full at a self-consistent level. Furthermore, the method satisfies the Goldstone condition without requiring empirical rescaling of the exchange-correlation kernel or explicit enforcement of sum rules, in contrast to existing state-of-the-art techniques. We benchmark the novel computational scheme on prototypical transition-metal monoxides NiO and MnO, showing remarkable agreement with experiments and highlighting the fundamental role of these newly implemented Hubbard corrections. The method holds great promise for describing collective spin excitations in complex materials containing localized electronic states. Hubbard model ; Magnon ; Perturbation theory (quantum mechanics) ; Physics ; Density functional theory ; Quasiparticle ; Statistical physics ; Heisenberg model ; Time-dependent density functional theory ; Quantum mechanics ; Ferromagnetism ; Superconductivity Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics ; Physics of Superconductivity and Magnetism
Authors: Abdus Salam Sarkar
Source: Frontiers in Electronics (article, 2025-07-28)
Field: Materials Science — Materials Chemistry

Future prospect of anisotropic 2D tin sulfide (SnS) for emerging electronic and quantum device applications The family of anisotropic two-dimensional (2D) emerging materials is rapidly evolving due to their low crystal symmetry and in-plane structural anisotropy. Among these, 2D tin sulfide (SnS) has gained significant attention because of its distinctive crystalline symmetry and the resulting extraordinary anisotropic physical properties. This perspective explores recent developments in anisotropic 2D SnS. In particular, it highlights advances in isolating high-quality SnS monolayers (1L-SnS) and in applying advanced techniques for anisotropic characterization. The discussion continues with an overview of the anisotropic optical and electronic properties of SnS, followed by recent progress in emerging electronic device applications, including energy conversion and storage, neuromorphic (synaptic) systems, spintronics and quantum technologies. In addition to presenting significant research findings on SnS, this perspective outlines current limitations and discusses emerging opportunities and future prospects for its application in quantum devices. Tin ; Materials science ; Optoelectronics ; Anisotropy ; Nanotechnology ; Sulfide ; Engineering physics ; Physics ; Optics ; Metallurgy 2D Materials and Applications ; Chalcogenide Semiconductor Thin Films ; Quantum Dots Synthesis And Properties
Authors: Eva‐Maria Brouwer | Hitesh Medipally | Saskia Schwab | Shanshan Song | Marc M. Nowaczyk | Martin Hagemann
Source: Frontiers in Microbiology (article, 2025-01-13)
Field: Materials Science — Materials Chemistry

Characterization of the oxygen-tolerant formate dehydrogenase from Clostridium carboxidivorans Fixation of CO<sub>2</sub> into the organic compound formate by formate dehydrogenases (FDHs) is regarded as the oldest autotrophic process on Earth. It has been proposed that an FDH-dependent CO<sub>2</sub> fixation module could support CO<sub>2</sub> assimilation even in photoautotrophic organisms. In the present study, we characterized FDH from <i>Clostridium carboxidivorans</i> (<i>cc</i>FDH) due to its ability to reduce CO<sub>2</sub> under aerobic conditions. During the production of recombinant <i>cc</i>FDH, in which the selenocysteine codon was replaced by Cys, we were able to replace the W with Mo as the transition metal in the <i>cc</i>FDH metal cofactor, resulting in a two-fold increase of 6 μmol formate min<sup>-1</sup> in enzyme activity. Then, we generated <i>cc</i>FDH variants in which the strict NADH preference of the enzyme was changed to NADPH, as this reducing agent is produced in high amounts during the photosynthetic light process. Finally, we showed that the native <i>cc</i>FDH can also directly use ferredoxin as a reducing agent, which is produced by the photosynthetic light reactions at photosystem I. These data collectively suggest that <i>cc</i>FDH and, particularly, its optimized variants can be regarded as suitable enzymes to couple formate production to photosynthesis in photoautotroph organisms, which could potentially support CO<sub>2</sub> assimilation via the Calvin-Benson-Bassham (CBB) cycle and minimize CO<sub>2</sub> losses due to photorespiration. Formate ; Formate dehydrogenase ; Clostridium ; Oxygen ; Microbiology ; Chemistry ; Biochemistry ; Biology ; Bacteria ; Genetics ; Organic chemistry Enzyme Structure and Function ; Photosynthetic Processes and Mechanisms ; Mitochondrial Function and Pathology
Authors: Xiang Tang | Qichang Zhao | Jianxin Wang | Guihua Duan
Source: Bioinformatics (article, 2025-02-01)
Field: Materials Science — Materials Chemistry

MolFCL: predicting molecular properties through chemistry-guided contrastive and prompt learning MolFCL is available at https://github.com/tangxiangcsu/MolFCLSupplementary. Computer science ; Chemistry ; Natural language processing ; Artificial intelligence Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Chemical Synthesis and Analysis
Authors: Molly McVea | Christian B. Nielsen | Oliver Fenwick | Petra Ágota Szilágyi
Source: Small Science (article, 2025-01-27)
Field: Materials Science — Materials Chemistry

The Design of Intrinsically Conductive Metal‐Organic Frameworks for Thermoelectric Materials Thermoelectric (TE) materials offer exciting promise in the development of sustainable, green energy alternatives. Ideal TE materials promote high electrical conductivity, whilst effectively scattering phonons for reduced thermal conductivity, thus giving the phonon-glass electron-crystal concept. Metal-organic frameworks (MOFs) have emerged as a versatile class of materials that could meet these criteria. The high crystallinity of MOFs can offer effective pathways for charge transport whilst their intrinsic high porosity yields ultralow thermal conductivity. The high structural diversity of MOFs, owing to the versatile coordination of metal cation/cluster and linker offers the potential to systematically tune their properties for TE performance. This review examines the advancement in the design strategies that have thus far been implemented toward intrinsically conductive MOFs and how these should be tailored for application toward TE materials. By addressing the challenges and leveraging the unique properties of MOFs, future research can pave the way for innovative and efficient TE MOF materials. Materials science ; Thermoelectric materials ; Thermoelectric effect ; Nanotechnology ; Metal-organic framework ; Crystallinity ; Thermal conductivity ; Electrical conductor ; Porosity ; Phonon ; Engineering physics ; Composite material ; Chemistry ; Engineering ; Condensed matter physics Advanced Thermoelectric Materials and Devices ; Metal-Organic Frameworks: Synthesis and Applications ; Thermal properties of materials
Authors: Balaji Wamanrao Matore | Anjali Murmu | Jagadish Singh | Partha Pratim Roy
Source: Medinformatics (article, 2025-02-05)
Field: Chemistry — Organic Chemistry

&lt;b&gt;Combinatorial Design of Imidazole/Triazole Linked Aryl-Substituted Derivatives as CYP17 Inhibitors Exploring Hansch and Molecular Docking Approach&lt;/b&gt; Prostate cancer is an age-related most common cancer characterized by uncontrolled cell growth that develops in the walnut-sized prostate gland in men that potentially forms tumors and metastases to other parts of the body that are untreated. It is widely recognized that 80% of the prostate cancers are androgen-dependent. Thus, inhibition of CYP17 hydroxylase and lyase will stop the androgen synthesis and testosterone over production and ultimately help in treating prostate cancer. Heterocyclic scaffolds (especially imidazole and triazole) have great affinity and potency against the CYP17 hydroxylase and lyase. In this study, we developed a statistically robust and reliable predictive model using Hansch and topological parameters with a series of phenyl alkyl imidazole-based 17α-hydroxylase/17-20-lyase inhibitors. The promising scaffolds were optimized based on the mechanistic interpretations of substitutions, fragments, and branching, and a total of 3645 novel compounds were designed and screened over topological models to identify drug-like potential inhibitors. Molecular docking analysis depicted binding patterns, interaction energies, and a possible mechanism of inhibition of potential molecules. Finally, six potential hydroxylase and nine lyase inhibitors were reported based on the docking score and binding free energy. The novel 369 and 318 are the most promising designed candidates for prostate cancer treatment, while the compound 625 is a potential selective lyase inhibitor with 375-fold activity over the hydroxylase. The ADMET study states the compounds are drug-like and non-toxic. The findings of this study will definitely help the experimental researchers with a prior basis for the potential of novel, promising CYP-17 inhibitors of this class. Received: 23 August 2024 | Revised: 19 December 2024 | Accepted: 15 January 2025 Conflicts of Interest The authors declare that they have no conflicts of interest to this work. Data Availability Statement The data that support this work are available upon reasonable request to the corresponding author. Author Contribution Statement Balaji Wamanrao Matore: Data curation, Writing – original draft, Visualization. Anjali Murmu: Writing – review &amp; editing. Jagadish Singh: Formal analysis, Investigation. Partha Pratim Roy: Conceptualization, Methodology, Software, Validation, Resources, Supervision, Project administration. Imidazole ; Docking (animal) ; Aryl ; Chemistry ; Triazole ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Alkyl ; Medicine Click Chemistry and Applications ; Synthesis and Biological Evaluation
Authors: Soojeong Baek | Hyeji Son | Hyunwoo Park | Hyeongi Park | Jaeyeong Lee | Sodam Jeong | Jae-Eon Shim | Jagang Park | Teun-Teun Kim
Source: Nanophotonics (review, 2025-04-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Graphene‐based metasurface: dynamic optical control in ultrathin flat optics Graphene hosts massless Dirac fermions owing to its linear electronic band structure. This distinctive feature underpins its extraordinary electronic properties, correlating to strong light-matter interactions on an extreme subwavelength scale. Over the past decade, intensive investigations have transitioned from fundamental graphene's optical properties to practical application with the integration of graphene into metasurfaces, opening a new era of active flat optics. In this review, we provide a comprehensive overview of graphene-based metasurfaces, beginning with the intrinsic link between graphene's optical response and its electronic properties. We highlight the development of actively tunable platforms and devices, including efficient modulators, high-sensitivity detectors, and advanced biosensing systems. We also discuss emerging approaches that enable ultrafast all-optical modulation and ultracompact device footprints, pushing the boundaries of performance. Finally, we explore the transformative prospects of non-Hermitian physics and inverse design strategies as novel frameworks for optimizing metasurface configurations. By synergizing graphene's intrinsic tunability with innovative design methodologies, graphene-based metasurfaces hold immense potential to bridge the gap between fundamental science and real-world applications, defining a new frontier in next-generation photonic technologies. Graphene ; Materials science ; Nanomaterials ; Nanotechnology ; Optics ; Metamaterial ; Optoelectronics ; Physics Metamaterials and Metasurfaces Applications ; Quantum Mechanics and Non-Hermitian Physics ; Topological Materials and Phenomena
Authors: Pouya Rajaee | Ishara Wijesinghe | Zhiyong Li | Cheng Yan
Source: RSC Applied Polymers (article, 2025-01-01)
Field: Materials Science — Polymers and Plastics

Recent advances in polymeric materials with exceptional mechanical performance achieved <i>via</i> multiple hydrogen-bonded networks This review highlights advances in hydrogen-bonded networks using small molecules, nanoparticles, and polymer aggregates to design strong and tough polymeric materials for industrial applications. Materials science ; Hydrogen ; Nanotechnology ; Polymer science ; Chemistry ; Organic chemistry Polymer composites and self-healing ; Synthesis and properties of polymers
Authors: Sanjeev Gautam | Monika Verma | Tarundeep Singh Lakhanpal
Source: Sustainable Food Technology (article, 2025-01-01)
Field: Materials Science — Biomaterials

Machine-learning driven design of bio-based active food packaging films with improved mechanical properties Bio-based active packaging films optimization using artificial intelligence and machine learning for better mechanical properties. Active packaging ; Food packaging ; Materials science ; Nanotechnology ; Mechanical engineering ; Manufacturing engineering ; Computer science ; Composite material ; Engineering Nanocomposite Films for Food Packaging ; Additive Manufacturing and 3D Printing Technologies ; Advanced Sensor and Energy Harvesting Materials