jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hyojoo Lee | Sam Yaw Anaman | Jeongmook Choi | Leeju Park | Keunho Lee | Jae-Kook Kim | Jong‐Sook Lee | Jae Yong Song | Joon Sik Park | Hoon‐Hwe Cho
Source: Materials (article, 2025-01-23)
Field: Materials Science — Materials Chemistry

Electrochemical Hydrogen-Charging Effect on the Microstructural Evolution and Mechanical Behavior of Deformed Ti Alloy In this work, hydrogen is introduced into deformed Ti alloys via cathodic electrolysis under various charging conditions, and the microstructures and mechanical properties of the specimens are examined. The presence of hydrides is verified using X-ray diffraction, scanning electron microscopy, and electron backscatter diffraction analysis based on a rescanning approach using local pattern averaging. Hydrogen charging induces changes in the microstructure, making it possible to determine the hydrogen penetration depth. Vickers hardness tests are then performed to assess the extent of hydrogen penetration in the Ti alloys. Compression tests are conducted to further understand the impacts of hydrides on the mechanical reliability of hydrogen-charged Ti alloys. To reinforce the experimental findings, numerical simulations are conducted utilizing experimental data to comprehend hydrogen diffusion in the Ti alloys. Subsequently, the hydrogen diffusion mechanism in the hydrogen-charged specimens is verified through the obtained results. Materials science ; Hydrogen ; Microstructure ; Electron backscatter diffraction ; Alloy ; Titanium alloy ; Cathodic protection ; Scanning electron microscope ; Vickers hardness test ; Electrolysis ; Diffraction ; Electrochemistry ; Metallurgy ; Composite material ; Electrolyte ; Chemistry ; Optics ; Electrode ; Physical chemistry Titanium Alloys Microstructure and Properties ; Hydrogen embrittlement and corrosion behaviors in metals ; Nuclear Materials and Properties
Authors: Jiawen Yang | Liwen Lei | Jinyong Zhang
Source: Materials (article, 2025-04-14)
Field: Materials Science — Ceramics and Composites

Preparation of Alumina Ceramics via a Two-Step Sintering Process This paper investigates grain growth and densification kinetics in alumina ceramics subjected to spark plasma sintering (SPS) and conventional pressureless sintering (CS). The findings reveal that, under both sintering conditions, grain growth primarily occurs after reaching the sintering 'freezing point'. The analysis of densification kinetics indicates that the activation energies of densification of alumina ceramics are 173.6 KJ/mol and 261.2 KJ/mol during the early stage, and 362.2 KJ/mol and 383.7 KJ/mol in the late stage for SPS and CS conditions, respectively. Therefore, a two-step sintering method (TSS) is proposed, where SPS rapidly sinters alumina powder to reach the grain growth 'freezing point', and then, the sintered bodies are subjected to CS to obtain dense alumina ceramics. The results show that the flexural strength of alumina prepared using this TSS can reach 489.6 MPa, about 19% improvement over those processed solely through CS. Sintering ; Materials science ; Spark plasma sintering ; Ceramic ; Grain growth ; Alumina ceramic ; Flexural strength ; Kinetics ; Activation energy ; Two step ; Grain size ; Composite material ; Chemistry ; Physical chemistry Advanced ceramic materials synthesis ; Advanced materials and composites ; Aluminum Alloys Composites Properties
Authors: Indrajit Haldar | Vaishali Taneja | Naveen Goyal | Mohammad Ubaid | Debattam Sarkar | Dinesh Kumar Kedia | Kumar Saurabh | Surjeet Singh | Koushik Pal | N. Ravishankar | Kanishka Biswas
Source: Angewandte Chemie International Edition (article, 2025-07-08)
Field: Materials Science — Materials Chemistry

Conduction Band Convergence and Modular Nanostructures: Driving High Thermoelectric Performance in <i>n</i> ‐Type PbSe n-type lead chalcogenides showing high thermoelectric performance are rare due to the larger energy offset between the two lowest energy conduction bands minima, leaving ample opportunity to modulate electronic structure for improving their thermoelectric performance. Here, we present a remarkable thermoelectric figure of merit (zT) of ∼1.8 at 873 K in n-type PbSe doped with MoCl<sub>5</sub> by modulation of the conduction bands, while simultaneously suppressing the phonon transport. Doping MoCl<sub>5</sub> in PbSe induces notable convergence of conduction bands and an increased density of states near the Fermi level, mainly due to the contribution of Mo 4d orbital hybridized with the Se 4p-Pb 6p. This results in an improved Seebeck coefficient, despite maintaining a high n-type charge carrier concentration resulting in an excellent power factor (σS<sup>2</sup>) of ∼21 µW cm<sup>-1</sup> K<sup>-2</sup> at 873 K for PbSe + 1 mol% MoCl<sub>5</sub>. When the solid solution limit of the doping exceeds, it forms unique modular nano-heterostructures (5-30 nm) of PbSe-MoSe<sub>2</sub> misfit layered compounds embedded in PbSe matrix. These nano-heterostructures significantly intensify phonon scattering, leading to an ultralow lattice thermal conductivity (κ<sub>lat</sub>) of 0.20 W m<sup>-1</sup> K<sup>-1</sup> at ∼725 K in PbSe + 1 mol% MoCl<sub>5</sub> sample. Conduction band ; Thermoelectric effect ; Thermal conduction ; Convergence (economics) ; Modular design ; Nanostructure ; Materials science ; Thermoelectric materials ; Optoelectronics ; Engineering physics ; Nanotechnology ; Physics ; Computer science ; Economics ; Composite material ; Electron ; Quantum mechanics Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Thermal Radiation and Cooling Technologies
Authors: Jiandong Zuo | Yiran Wang | Q. Y. Sun | J. Y. Zhang | Gang Liu | Jun Sun
Source: npj Materials Degradation (article, 2025-03-06)
Field: Materials Science — Materials Chemistry

Structure controlling strategy towards the high-temperature oxidation in multilayered coatings: an experience from Cr/CrAlN system Cr/CrAlN multilayered coatings with layer thickness h ranging within 20–500 nm were prepared on Zircaloy-4 and then oxidized in a 1000 °C steam environment. The oxidation resistance of coatings improved significantly with the increasing h, which is derived from the evolution of surface oxides from Cr2O3 to α-Al2O3. Larger h can provide a better barrier effect for Al diffusion and help maintain a locally higher Al concentration near the surface, which is favorable for the formation of an α-Al2O3 layer. The oxidation process was analyzed to deepen the understanding of the oxidation behavior in this and other similar systems. Materials science ; Metallurgy ; Composite material Nuclear Materials and Properties ; High-Temperature Coating Behaviors ; Metal and Thin Film Mechanics
Authors: Ran Yan | Yan Li | Ning Gu
Source: ACS Applied Nano Materials (review, 2025-07-28)
Field: Materials Science — Materials Chemistry

From Rational Design to Druggability Optimization: A Review of Iron-based Nanozymes for Biomedical Applications Iron-based nanozymes mimic key enzymatic activities while offering the design flexibility and stability of nanomaterials. Advances in single-atom engineering, defect modulation, biomimetic synthesis, and multienzyme synergy have expanded their peroxidase (POD)-, catalase (CAT)-, superoxide dismutase (SOD)-, and oxidase (OXD)-like functions, enabling broad biomedical applications in cancer therapy, infection control, neuroprotection, and diagnostics. However, key druggability challenges, such as synthesis reproducibility, structural and functional stability, controllable pharmacokinetics, and immunological safety, continue to hinder clinical translation. This Review provides a comprehensive and structured analysis of iron-based nanozymes from the perspective of druggability optimization. It highlights recent progress in catalytic mechanism elucidation, structure–activity relationship engineering, responsive behavior tuning, and therapeutic performance evaluation. The emphasis is placed on the integration of artificial intelligence (AI) for rational design, the development of standardized characterization and quality control protocols, and the implementation of scalable, good manufacturing practice (GMP)-compliant production pathways. By aligning catalytic innovation with translational requirements, iron-based nanozymes are advancing toward next-generation theranostic platforms capable of microenvironmental remodeling and intelligent treatment integration. Druggability ; Rational design ; Computer science ; Biochemical engineering ; Nanotechnology ; Management science ; Chemistry ; Engineering ; Materials science ; Biochemistry Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Zhao Li | Weidan Na | Chuangeng Tian | Jianguo Dong | Lin Tian | Ming Ma | Tangwu Li | Yu Zhang
Source: Chemical Engineering Journal (article, 2025-11-25)
Field: Materials Science — Materials Chemistry

Recent advances of multivalent metal nanozymes in analysis and detection Catalysis ; Analyte ; Human health ; Metal ; Transition metal Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Ramadan Ahmed Mekheimer | Samar M. R. Allam | Mariam A. Al‐Sheikh | Hanadi Y. Medrasi | Mohamed Abd‐Elmonem | Kamal Usef Sadek
Source: RSC Advances (review, 2025-01-01)
Field: Chemistry — Organic Chemistry

Comprehensive methodologies for synthesizing tricyclic fused pyrimidoquinolines of biological relevance: a review Among quinoline-fused heterocycles, tricyclic pyrimidoquinoline nuclei have received considerable attention from synthetic chemists and medicinal and materials scientists over many years because they occur commonly in various biologically important natural products and potent drugs that exhibit anticancer, antibacterial, anti-inflammatory, antilipidemic, antioxidant and antimalarial activities. This study will be beneficial for medicinal chemists in the field of drug discovery to synthesize new fused tricyclic pyrimidoquinolines as potent therapeutic agents. This review provides a comprehensive compilation of the methodologies developed for the synthesis of all six known types of pyrimidoquinolines reported thus far. This article includes synthesis <i>via</i> solvent-free reactions, Vilsmeier-Haack reaction, Lewis and Brønsted acid catalysis, Pictet-Spengler reaction, the use of metal oxide nanoparticles as a green catalyst, multicomponent reactions (MCR), the use of l-proline as an environmentally friendly organocatalyst, aza-Wittig reaction, the use of β-cyclodextrin (β-CD) as a supramolecular catalyst, ultrasound irradiation, microwave-assisted reaction and ultraviolet light (UV<sub>365</sub>) irradiation. To the best of our knowledge, this is the first review that focuses on the synthesis of all six types of pyrimidoquinolines along with mechanistic aspects. Some medicinal applications are also mentioned. Tricyclic ; Relevance (law) ; Computer science ; Biochemical engineering ; Nanotechnology ; Chemistry ; Engineering ; Stereochemistry ; Materials science ; Political science Synthesis and biological activity ; Synthesis and Biological Evaluation ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Martina Huber | Patricia Sonnenberg | Stefan Naumann
Source: Polymer Chemistry (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Polymer-templated films of ordered mesoporous carbon: preparation, characterization and applications A concise overview of soft-templated ordered mesoporous carbon films is provided, discussing the key morphology-specific aspects of their synthesis, characterization and applications. Mesoporous material ; Characterization (materials science) ; Polymer ; Materials science ; Carbon fibers ; Chemical engineering ; Nanotechnology ; Copolymer ; Polymer science ; Polymer chemistry ; Chemistry ; Organic chemistry ; Composite material ; Composite number ; Catalysis Mesoporous Materials and Catalysis ; Conducting polymers and applications ; Dendrimers and Hyperbranched Polymers
Authors: Nancy N Elewa | Ahmed F. Mabied
Source: BMC Chemistry (article, 2025-05-14)
Field: Chemistry — Physical and Theoretical Chemistry

Crystallographic and DFT study of novel dimethoxybenzene derivatives Dimethoxybenzene derivatives are versatile compounds with significant pharmaceutical applications. This study investigates the synthesis of two dimethoxybenzene derivatives, focusing on their structural, electronic, and intermolecular interaction properties. Crystallographic analysis showed that the compounds crystallize in the monoclinic system, with planar phenyls, stabilizing their structures by hydrogen bonds and intermolecular interactions. Density Functional Theory (DFT) calculations were employed to analyze electronic properties, including HOMO and LUMO energy levels, energy gaps (E<sub>g</sub>), and molecular electrostatic potentials (MEPs). The study compared (PBE) DFT functional to hybrid functionals PBE0 and B3LYP. The most time-efficient calculation was PBE; however, the one with the lowest total energy was the hybrid functional B3LYP, as the energies were - 172,318.3710 eV and - 33,332.8726 eV for compounds 1 and 2, respectively. The basis set Def2-TZVP produced the lowest energy but required more computation than 6-311G(d,p). The compounds' energy gaps, hardness, and softness values demonstrated their thermodynamic stability, which is particularly advantageous for pharmaceutical applications. The MEPs revealed compound 2 was more electrophilic and a hydrogen bond donor, while compound 1 was more nucleophilic and a strong hydrogen bond acceptor. The study highlights the significance of dimethoxybenzene derivatives as therapeutic materials, paving the way for further research on their various applications. Intermolecular force ; Hydrogen bond ; Hybrid functional ; Density functional theory ; Electrophile ; HOMO/LUMO ; Computational chemistry ; Materials science ; Basis set ; Chemistry ; Crystallography ; Molecule ; Organic chemistry ; Catalysis Crystallography and molecular interactions ; Nonlinear Optical Materials Research ; Structural and Chemical Analysis of Organic and Inorganic Compounds
Authors: Ayoub El‐Mrabet | Amal Haoudi | Youssef Kandri Rodi | Ahmed Mazzah
Source: Preprints.org (preprint, 2025-01-27)
Field: Chemistry — Organic Chemistry

An Overview of Quinolones as Potential Drugs: Synthesis, Reactivity and Biological Activities Quinolones represent one of the largest classes of synthetic antibiotics used in both human and veterinary medicine. Subsequent to the discovery of nalidixic acid, a substantial body of research has been carried out on quinolones, resulting in the synthesis of a number of quinolone derivatives with exceptional pharmacology. In addition to their antibacterial action, quinolones have a broad spectrum of diverse biological activities. In this regard, the present review examines the literature of recent years describing synthesis protocols, reactivity and biological properties, with particular emphasis on the antibacterial, antimalarial, antitrypanosomal, antileishmanial, antiviral and anticancer activities of these famous nuclei. Finally, this review highlights the potential of quinolones as preferred pharmacophores in medicinal chemistry. The aim is to highlight the innovative aspects of rationally designing new therapeutic agents with this structural motif, in the face of emerging antibiotic resistance and the urgent need for new active molecules. Reactivity (psychology) ; Chemistry ; Pharmacology ; Medicine ; Alternative medicine Synthesis and Biological Evaluation ; Synthesis and biological activity
Authors: Dong Xie | Yun Tian | Li Cao | Penghang Guo | Zhibiao Cai | Jianping Zhou
Source: Frontiers in Pharmacology (article, 2025-01-28)
Field: Chemistry — Organic Chemistry

3D-QSAR, design, molecular docking and dynamics simulation studies of novel 6-hydroxybenzothiazole-2-carboxamides as potentially potent and selective monoamine oxidase B inhibitors In this study, the potential of 6-hydroxybenzothiazole-2-carboxamide derivatives as MAO-B inhibitors was systematically investigated by 3D-QSAR, molecular docking and MD simulations. The successfully designed compound 31.j3 not only demonstrated efficient inhibitory activity, but also verified its stable binding to MAO-B receptor by MD simulation, which provides strong support for the development of novel therapeutic drugs for neurodegenerative diseases. These findings provide important theoretical basis and practical guidance for future drug design and experimental validation. Quantitative structure–activity relationship ; Docking (animal) ; Chemistry ; Monoamine oxidase ; Monoamine oxidase B ; Molecular dynamics ; Stereochemistry ; Computational biology ; Pharmacology ; Combinatorial chemistry ; Computational chemistry ; Enzyme ; Medicine ; Biochemistry ; Biology Click Chemistry and Applications ; Neurotransmitter Receptor Influence on Behavior ; Receptor Mechanisms and Signaling
Authors: Xuanxuan Ma | Po-Hsiang Chuang | Yu‐Hui Tseng | Xiao Wang | Z. Ma | Haipeng Chen | Wenzheng Zhai | Wenwen Yang | Zhaoqing Meng | Jing Xu
Source: Molecules (review, 2025-07-22)
Field: Materials Science — Biomaterials

Progress in Research on Animal Collagen Peptides: Preparation, Bioactivity, and Application Type I collagen is a major protein in animals, and its hydrolyzed products, collagen peptides, have wide-ranging applications. This article reviews collagen peptides' preparation methods, biological activities, and application progress in the fields of food, cosmetics, and medicine. By employing various extraction and hydrolysis methods, collagen peptides with different molecular weights can be obtained, and their biological activities are closely related to their molecular weight and amino acid sequence. Studies have revealed that collagen peptides possess a variety of biological activities, including antioxidant, hematopoietic promotion, osteogenic differentiation promotion, antihypertensive, and anti-diabetic effects. In the food industry, their antioxidant and hypoglycemic properties have opened new avenues for the development of healthy foods; in the cosmetics field, the moisturizing, anti-aging, and repair functions of collagen peptides are favored by consumers; in the medical field, collagen peptides are used in wound dressings, drug carriers, and tissue engineering scaffolds. Looking to the future, the development of green and efficient preparation technologies for collagen peptides and in-depth research into the relationship between their structure and function will be important research directions. The multifunctional properties of collagen peptides provide a broad prospect for their further application in the health industry. Cosmetics ; Chemistry ; Biochemistry ; Antioxidant ; Biotechnology ; Biology ; Organic chemistry Collagen: Extraction and Characterization ; Protein Hydrolysis and Bioactive Peptides ; Meat and Animal Product Quality
Authors: Huichao Guo | Jinghong Dai | Long Deng | Zhiwei Zhang | He Tian | Junji Zhang
Source: Responsive materials (article, 2025-10-28)
Field: Materials Science — Materials Chemistry

Photopharmacology beyond azobenzene photoswitches Abstract Photopharmacology harnesses photoswitchable molecules to reversibly and precisely modulate biological activities, offering exceptional spatial and temporal control through non‐invasive illumination. Traditionally, azobenzene‐based photoswitches have dominated this field due to their robust photochemistry and synthetic simplicity. Recent advances, however, have introduced diverse alternatives featuring novel photoresponsive cores beyond the classical azo (–N=N–) moiety. These novel molecular scaffolds exhibit gratifying features, including exceptional thermal bistability, near‐quantitative photoconversion efficiencies, and long‐wavelength photoactivation, significantly improving their suitability for biological applications. This review systematically highlights recent progress in photopharmacology beyond azobenzenes, critically discusses their pros and cons, and provides valuable insights for the rational selection of photoswitches tailored to specific therapeutic contexts, ultimately aiming to broaden their biomedical applicability and facilitate advanced precision medicine. Azobenzene ; Photoswitch ; Rational design ; Field (mathematics) ; Living systems ; Selection (genetic algorithm) Photochromic and Fluorescence Chemistry ; Luminescence and Fluorescent Materials ; Supramolecular Chemistry and Complexes
Authors: Mohamed R. Elmorsy | Sara H. Yousef | Ehab Abdel‐Latif | Safa A. Badawy
Source: BMC Chemistry (article, 2025-06-11)
Field: Chemistry — Organic Chemistry

Molecular structures and in Silico molecular docking of new pyrazine-based heterocycles as antibacterial agents Compound 2-(2-cyanoacetamido)pyrazine (3) serves as a key precursor for synthesizing various new pyrazine-linked heterocycles, including pyridine, thiazole, pyrazole, chromene, and pyrazolotriazine derivatives. Pyrazine-pyridone analogues 5a-d were obtained by reacting compound 3 with substituted 2-(arylidene)malononitriles (4a-d). Substituted pyrazine-thiazoles (8 and 9) were synthesized by condensation with phenyl isothiocyanate, followed by cyclization using ethyl bromoacetate or chloroacetone. Pyrazine-chromenes (14, 15) and pyrazine-naphthoxazines (16, 17) were prepared by reacting salicylaldehyde and naphthol derivatives. Additionally, pyrazine-pyrazolotriazines 19a and 19b were formed by coupling diazotized aminopyrazoles (18a and 18b). The structures of the synthesized compounds were confirmed using IR, <sup>1</sup>HNMR, and <sup>13</sup>C NMR spectroscopy. Antibacterial activity was evaluated against gram-positive (S. aureus and B. subtilis) and gram-negative (E. coli and K. pneumoniae) bacteria. Notably, compound 5c exhibited strong activity against E. coli (15 mm), and 5d showed potent inhibition against S. aureus (18 mm), comparable to the reference antibiotic gentamicin. Molecular docking studies revealed that pyrazine-pyridone derivative 5d displayed the highest binding affinity (S = -7.4519 kcal/mol, RMSD = 1.2498), attributed to two key interactions: one hydrogen-donor and one π-hydrogen bond with the bacterial target (PDB: 4DUH). These in silico findings suggest that 5d can effectively bind to a critical bacterial enzyme, reinforcing its potential as a promising antibacterial agent. Moreover, the Swiss ADME study provides an in-depth analysis of the drug-like properties and pharmacokinetic attributes of these compounds, further supporting their potential for drug development. Overall, compound 5d was the most promising candidate for further antibacterial drug design and optimization. In silico ; Pyrazine ; Docking (animal) ; Computational biology ; Molecular model ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Biology ; Biochemistry ; Medicine ; Gene Synthesis and biological activity ; Synthesis and Biological Evaluation ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Wenjing Lu | Yan Jiang | Xiaobin Yao | Yan Yu | Wei Shen | Yang Meng | Xing‐Jiu Huang | Xianghu Tang
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Dispersive Pd islands-deposited Au nanorods for <i>in situ</i> SERS monitoring of catalytic reaction In this study, a bifunctional material with SERS effect and catalytic performance is fabricated in which dispersive Pd islands are deposited on the surface of gold nonorods (AuNR@Pd islands) with the confined modification of surface active sites of AuNRs using 5-iodo salicylic acid (5-ISA), which optimize the performance of bifunctional materials. Catalysis ; Nanorod ; In situ ; Substrate (aquarium) ; Bifunctional ; Nanotechnology ; Chemical engineering ; Materials science ; Chemistry ; Organic chemistry ; Geology Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications ; Copper-based nanomaterials and applications