jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jae Sung Son | Jungsoo Lee | Seong Eun Yang | Seungjun Choo | Haiyang Li | Hyunjin Han | Keonkuk Kim | Yae Eun Park | Hayoung Chung
Source: Research Square (preprint, 2025-04-24)
Field: Materials Science — Materials Chemistry

Topology optimization of thermoelectric generator for maximum power efficiency Topology (electrical circuits) ; Thermoelectric generator ; Generator (circuit theory) ; Topology optimization ; Maximum power principle ; Power (physics) ; Power optimization ; Thermoelectric effect ; Computer science ; Electrical engineering ; Materials science ; Physics ; Engineering ; Power consumption ; Finite element method Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies ; Thermal properties of materials
Authors: John Z. Myers | Markus Plaumann | Kai Buckenmaier | Andrey N. Pravdivtsev | Rainer Körber
Source: Communications Chemistry (article, 2025-12-20)
Field: Chemistry — Spectroscopy

Direct detection of SABRE-SHEATH hyperpolarization and spin-lattice relaxation of [1-13C]pyruvate Nuclear magnetism is typically investigated by perturbing the spin system with radio frequency pulses, but low polarization and detection using induction coils limit direct access to the longitudinal magnetization. The hyperpolarization technique SABRE-SHEATH requires ultra-low magnetic fields for spin order transfer; consequently, SQUID sensors with a frequency-independent sensitivity are well-suited for unperturbed detection in this regime. We demonstrate direct observation of hyperpolarization build up (T<sub>B</sub>) and spin lattice relaxation (T<sub>1</sub>) in [1-<sup>13</sup>C]pyruvate, hyperpolarized with SABRE-SHEATH at 150 nT and 500 nT. The values for T<sub>B</sub> of 36 s and 26 s and T<sub>1</sub> of 40 s and 43 s, respectively, suggests a shift in dominant polarization transfer efficacy or complexes, highlighting the method's merit in characterizing hyperpolarization pathways. Moreover, as demand for hyperpolarized probes in metabolic imaging continues to grow, the exceptional time resolution makes direct detection a valuable tool for understanding and optimizing polarization dynamics and reactor designs. Hyperpolarization (physics) ; Polarization (electrochemistry) ; Induced polarization ; Magnetism ; Spin polarization ; Electromagnetic coil ; Spin–lattice relaxation ; Relaxation (psychology) Advanced NMR Techniques and Applications ; Atomic and Subatomic Physics Research ; Nonlinear Optical Materials Research
Authors: M. A. A. KHAN | Lili Hu | Shubin Chen | Yongchun Xu | Jinjun Ren
Source: ArXiv.org (preprint, 2025-10-15)
Field: Materials Science — Materials Chemistry

Unraveling the Corrosion Mechanism of Boro-Alumino-Phospho-Silicate Glass: Advanced Insights from Solid-State NMR Spectroscopy Corrosion mechanism of minerals and glass is a critical study domain in geology and materials science, vital for comprehending material durability under various environmental conditions. Despite decades of extensive study, a core aspect of these mechanisms - specifically, the formation of amorphous alteration layers upon exposure to aqueous environments - remains controversial. In this study, the corrosion behavior of a boro-alumino-phospho-silicate glass (BAPS) was investigated using advanced solid-state nuclear magnetic resonance (SSNMR) and SEM techniques. The results reveal a uniform nanoscale phase separation into Al-P-rich and Al-Si-rich domains. During corrosion, the Al-P-rich domain undergoes gelation, whereas the Al-Si-rich domain remains vitreous, forming a gel layer comprised of both phases. Although SEM images show a sharp gel/glass interface - suggestive of a dissolution-precipitation mechanism - the phase coexistence within the gel layer provides definitive evidence against such a mechanism. Instead, we propose an in situ transformation mechanism governed by chemical reactions, involving: (i) preferential hydrolysis of Al-P-rich domain leading to porous gel regions; (ii) retention of Al-Si glass domains within the gel layer, with water infiltrating inter-network spaces; and (iii) selective leaching of phosphorus over aluminum, leading to reorganization of the gel network. Corrosion ; Amorphous solid ; Leaching (pedology) ; Layer (electronics) ; Phase (matter) ; Aqueous solution ; Mechanism (biology) Boron and Carbon Nanomaterials Research ; Advanced NMR Techniques and Applications ; Semiconductor materials and interfaces
Authors: Francisco J. Sierra‐Molero | Alejandro Baeza | Diego A. Alonso | Hernan Rico-Trilles
Source: European Journal of Organic Chemistry (article, 2025-05-28)
Field: Chemistry — Inorganic Chemistry

Metal‐Free HFIP‐Promoted Synthesis of Benzhydryl Derivatives from Stilbenes as Masked Electrophiles under Oxidative Conditions Benzhydryl derivatives are synthesized by a new strategy involving the use of stilbenes as an electrophilic reaction partner through umpolung reactivity in a nucleophilic substitution reaction. The transformation, which requires oxidative treatment with meta ‐chloroperoxybenzoic acid and the presence of 1,1,1,3,3,3‐hexafluoroisopropanol (HFIP) as an essential solvent and reaction promoter, occurs through multiple consecutive steps. Under these conditions, different benzhydryl derivatives are synthesized by coupling stilbenes with a variety of nitrogenated, oxygenated, and sulfur‐ and carbon‐based nucleophiles. Chemistry ; Electrophile ; Oxidative phosphorylation ; Combinatorial chemistry ; Organic chemistry ; Biochemistry ; Catalysis Asymmetric Hydrogenation and Catalysis ; Catalytic C–H Functionalization Methods ; Chemical Synthesis and Reactions
Authors: Ashlyn S. Hillman | Mary W. N. Burns | Sarah L. Janney | André Stark | Feng Cai | Timothy Chaya | Catherine L. Grimes | Jennifer J. Kohler | Joseph M. Fox
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-10-16)
Field: Chemistry — Organic Chemistry

Time-Resolved Tracking and Secretome Mapping of Intracellular, Cell Surface, and Extracellular Glycoconjugates with a Mini-Tetrazine N-Acetylglucosamine Glycosylation is instrumental in governing essential biological processes that dictate health outcomes. Herein we describe a mini-tetrazine N-acetylglucosamine (HTz-GlcNAc) that is incorporated into N-linked glycans and through rapid live-cell labeling with trans-cyclooctene (TCO) reagents enables real-time visualization and evaluation of glycoconjugate trafficking in living cells. We utilize cell-permeable and impermeable TCO-fluorophores to perform time-resolved, multicolor live labeling of cell-surface glycoconjugates, as well as intracellular, and internalized glycoconjugates. We observe intracellular glycoconjugate trafficking throughout the secretory pathway of live cells in real-time, as well as cell surface glycan turnover and extracellular vesicle secretion across three days. In the toolkit of probes for metabolic oligosaccharide engineering, HTz-GlcNAc brings the capability of precise interrogation of intracellular and extracellular glycoconjugate trafficking, and selective tagging of intra-and-extracellular vesicles, while providing a handle for the purification and enrichment of glycans for immunoblot and proteomic analyses. Glycoconjugate ; Extracellular ; Glycan ; Intracellular ; Secretion ; Glycosylation ; Cell ; Live cell imaging ; Microvesicles Click Chemistry and Applications ; Monoclonal and Polyclonal Antibodies Research ; Chemical Synthesis and Analysis
Authors: Amin Mir | Hamideh Dashti | Majid Rashidi Huyeh
Source: Scientific Reports (article, 2025-12-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optical properties of magneto-plasmonic nanoparticles chain of Fe3O4@SiO2@Ag and their sensing applications In this paper, the optical properties of magneto-plasmonic core–shell nanoparticles composed of Fe₃O₄@SiO₂@Ag were investigated. Under an external static magnetic field, these nanoparticles self-assembled into linear chains. Using the finite element method, the absorption and extinction efficiencies as well as electric field enhancement of these chains were analyzed. Chains containing 1 to 12 nanoparticles were studied, revealing both longitudinal and transverse plasmonic modes. As the number of nanoparticles in a chain increases, the longitudinal mode exhibits a red shift, whereas the transverse mode shows a blue shift. The red shift grows rapidly with the addition of the first few nanoparticles, but its rate of change gradually decreases as more nanoparticles are added to the chain. Absorption efficiency peaks at the dimer stage and then gradually declines, while electric field enhancement reaches its maximum in a chain of four nanoparticles, over 11 times greater than that of a single nanoparticle, highlighting their potential for Surface-Enhanced Raman Scattering (SERS) applications. In addition, the results showed that sensitivity to changes in the surrounding refractive index increases with chain length, reaching 503 RIU⁻¹ for a 12-particles chain. These findings suggest that magneto-plasmonic nanoparticle chains, offering both spectral tunability and enhanced field localization, are promising candidates for advanced sensing applications. Nanoparticle ; Electric field ; Plasmon ; Refractive index ; Raman spectroscopy ; Absorption (acoustics) ; Plasmonic nanoparticles ; Raman scattering ; Longitudinal field Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Magnetic Properties and Synthesis of Ferrites
Authors: Akanksha Pragya | Tushar K. Ghosh
Source: Small Science (article, 2025-05-20)
Field: Materials Science — Biomaterials

Extrusion of Heterogeneous Filament‐like Structures: A New Paradigm in Fabricating Soft Mechanical Gradient with Long Span Soft-to-hard material interfaces found in multimaterial systems, such as microelectronics, prosthetics, body armor, and soft robotics, often suffer from mechanical mismatches that compromise their structural integrity overtime. These mismatches occur due to significant differences in mechanical properties, such as stiffness, between soft materials (e.g., polymers and biological tissues) and hard materials (e.g., metals and ceramics). In this study, an extrusion-based approach is presented to fabricate continuous stiffness gradient materials using polydimethylsiloxane and thermoplastic expandable microspheres (EM). Morphological characterization shows the intended distribution of EM content along the length of the filament and the corresponding variation in tensile and bending stiffness. The gradient mechanical properties can be tuned by varying the EM expansion temperature. Compared to traditional fabrication techniques, this method allows for precise control over gradient magnitude and span, even post-fabrication, offering greater flexibility for various applications. This work demonstrates a scalable and efficient solution for mitigating the mechanical mismatch at soft-hard material junctions, offering the potential for advanced material design in both industrial and biomedical applications. Materials science ; Stiffness ; Soft robotics ; Fabrication ; Extrusion ; Ultimate tensile strength ; Microelectronics ; Fused filament fabrication ; 3D printing ; Composite material ; Bending stiffness ; Bending ; Nanotechnology ; Actuator ; Mechanical engineering ; Computer science ; Engineering Electrospun Nanofibers in Biomedical Applications ; Advanced Materials and Mechanics ; Bone Tissue Engineering Materials
Authors: Salah Khalil | Ahmed H. Wanas
Source: Perinatal Journal (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Influence of magnetron DC sputtering conditions and annealing on the structural, morphological, and optical properties of AG/AU thin films This study examined how sputtering current and annealing affect the structure, surface morphology, and composition of Ag/Au thin films that are deposited by DC sputtering.X-Ray Diffraction (XRD) analysis showed an increase in the sputtering power of the bell jar.Increasing the sputtering current from 10 mA to 20 mA improved the crystallinity, increased crystallite size and reduced lattice strain while annealing improved the sputtered film and structural uniformity.The surface is a bit different as observed from the FESEM images.With low sputtering current of 10 mA, the as-deposited film exhibited heterogeneous structures of mixed rod-like and spherical nanoparticles.Increasing currents caused larger spherical grains.After annealing, the films were able to become more continuous and less porous.Therefore, the film surfaces became denser and more homogeneous.The EDX analysis indicates lower content of Au as compared to Ag under similar deposition conditions.When the sputtering current was increased, the Au content increased too.This means that the deposition parameters are very important to consider. Annealing (glass) ; Sputter deposition ; Thin film ; Sputtering ; Cavity magnetron Copper-based nanomaterials and applications ; Optical Coatings and Gratings ; ZnO doping and properties
Authors: Marco F. Valtierra-Galvan | Alfredo Rodríguez‐Hernández | Israel Bonilla‐Landa | Felipe Barrera‐Méndez | Francisco Javier Enríquez‐Medrano | Ramón Díaz de León | José Luís Olivares-Romero
Source: Preprints.org (preprint, 2025-10-16)
Field: Materials Science — Materials Chemistry

A Comparative Study of C2-symmetric and C1-Symmetric Hydroxamic Acids in Vanadium-Catalyzed Asymmetric Epoxidation of Allylic Alcohols Hydroxamic acids are emerging as versatile chiral ligands for metal-catalyzed asymmetric oxidations due to their tunable electronic and steric environments. In this study, we systematically compared the catalytic behavior of C2- and C1-symmetric hydroxamic acid ligands in the vanadium-catalyzed asymmetric epoxidation of allylic alcohols. A series of chiral hydroxamic acids (HA1–HA7) was synthesized and evaluated under varied conditions to elucidate the influence of ligand symmetry on enantioinduction and reactivity. The results demonstrate that C2-symmetric bishydroxamic acids generate a highly organized chiral environment leading to high enantioselectivity but often limited conversion, consistent with the Sabatier principle. Conversely, certain C1-symmetric ligands—particularly HA3—produced notable enantioselectivity (up to 71% ee) and full conversion under optimized conditions with VO(OiPr)₃ in CH₂Cl₂. A quadrant-based stereochemical model is proposed to rationalize the differential performance of these ligands. These findings highlight the critical role of ligand desymmetrization in modulating the chiral environment around vanadium centers, providing valuable design principles for next-generation hydroxamic acid-based catalysts in asymmetric synthesis. The optimized system (VO(OiPr)₃/HA3 in CH₂Cl₂) afforded &amp;gt;99% conversion and 71% ee, providing a basis for extending hydroxamic acid scaffolds to diverse allylic alcohols. Allylic rearrangement ; Desymmetrization ; Hydroxamic acid ; Catalysis ; Steric effects ; Ligand (biochemistry) ; Enantioselective synthesis ; Vanadium Polyoxometalates: Synthesis and Applications ; Oxidative Organic Chemistry Reactions ; Organic Chemistry Cycloaddition Reactions
Authors: Sabrin Al-Aghbari | Bowen Yang | Boris S. Morozov | Filip Božinović | Elena A. Mack | Shanshan Feng | Evgeny A. Kataev | Norbert Jux | Dirk M. Guldi | Heiko B. Weber | Frank Hauke | Andreas Hirsch | Tao Wei
Source: Advanced Functional Materials (article, 2025-10-28)
Field: Materials Science — Materials Chemistry

Spatially Resolved Click Patterning of Dyes on Graphene for 2D Hybrids with Regiotunable Fluorescence Abstract Creating well‐defined and spatially resolved fluorescent graphene‐dye hybrid structures has long been a challenge, particularly in maintaining the dye's emission properties and preventing fluorescence quenching. A successful strategy is presented for covalent patterning of fluorescent dye moieties onto a graphene surface, enabling unprecedented precision in fluorescence modulation. This strategy combines lithography‐assisted reductive patterning to introduce ethynylbenzene anchors with a subsequent alkyne‐azide cycloaddition (copper(I)‐catalyzed click) reaction. The unique connection helps prevent the potential quenching of the dye. Comprehensive spectroscopic and microscopic analyses confirmed the formation of highly ordered and hierarchically organized hybrid nanoarchitectures with covalently integrated fluorescent dye units. This breakthrough overcomes the limitations of disordered and poorly defined structures in conventional graphene‐dye hybrids. The simplicity and versatility of this method allow for patterning a wide range of fluorescent dyes, opening up new possibilities for nanoarchitectures with potential uses in areas such as data storage, OLEDs, and anti‐counterfeiting. Fluorescence ; Graphene ; Covalent bond ; Quenching (fluorescence) ; Range (aeronautics) ; Hybrid material Graphene research and applications ; Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications
Authors: M. Irshad Ahmed | Kulbir Singh | Shubam Singh | Tanya Sharma
Source: International Journal of Allied Medical Sciences and Clinical Research (article, 2025-04-09)
Field: Chemistry — Spectroscopy

Enantiomeric separation of drugs by HPLC The need to separate drug enantiomers isn't just a technical challenge it s a crucial aspect of making medicines safer and more effective. High-Performance Liquid Chromatography (HPLC) has proven itself as a reliable tool for achieving precise and reproducible enantiomeric separations. This review explores various strategies for enantiomeric separation via HPLC, from the use of chiral stationary phases to clever tweaks in the mobile phase. We ll also dive into real-world applications, the hurdles researchers face, and how the field is evolving. Enantiomer ; Chromatography ; High-performance liquid chromatography ; Separation (statistics) ; Chemistry ; Computer science ; Stereochemistry ; Machine learning Analytical Chemistry and Chromatography ; Chemical Reactions and Isotopes ; Steroid Chemistry and Biochemistry
Authors: Mediniah Putri Simatupang | Ari Sulistyo Rini | Erwin Erwin
Source: SPEKTRA Jurnal Fisika dan Aplikasinya (article, 2025-04-15)
Field: Materials Science — Materials Chemistry

Enhanced Optical Properties of Ce-Doped ZnO Nanoparticles via A Green Plant-Based Synthesis Approach This study investigated the optical properties of Ce-doped ZnO nanoparticles (Ce/ZnO), synthesized using Pandanus ammaryllifolius leaf extract via a green biosynthesis method. Ce doping concentrations of 1%, 2%, and 3% were applied, and the nanoparticles were annealed at 400 °C for two hours. UV-Vis analysis showed a redshift in the annealed samples, with the wavelength increasing from 368 nm to 370 nm, likely due to particle growth after thermal treatment. In contrast, the unannealed samples exhibited a blueshift, with the maximum absorbance wavelength decreasing from 361 nm to 356 nm. The absorbance values were higher in the annealed samples than in the unannealed ones. The band gap energy of doped ZnO samples decreased slightly after annealing, from 3.20–3.22 eV to 3.15–3.19 eV, indicating improved optical properties. FTIR analysis revealed the presence of Ce–O bonds and functional groups, such as O–H and C–H, with sharper peaks in the annealed samples. The novelty of this study lies in utilizing Pandanus ammaryllifolius leaf extract as a natural reducing and stabilizing agent, providing a sustainable and eco-friendly alternative to conventional chemical synthesis methods. The findings suggest that Ce doping enhances the optical properties of ZnO nanoparticles, making them suitable for specific applications in environmental remediation, such as the degradation of organic pollutants, and in technological fields like photocatalytic devices and UV-absorbing materials. Doping ; Nanoparticle ; Materials science ; Nanotechnology ; Chemical engineering ; Optoelectronics ; Engineering Nanoparticles: synthesis and applications ; Quantum Dots Synthesis And Properties
Authors: Yangping Deng | Hengwei Bian | Hongbo Li | Yingjun Cui | S P Li | Jing Li | Li Chen | Xuemei Zhang | Zhuo Shen | Fengyue Li | Yue Chen | Haohao Fu
Source: Marine Drugs (article, 2025-12-25)
Field: Chemistry — Organic Chemistry

Fine-Tuning Side Chain Substitutions: Impacts on the Lipophilicity–Solubility–Permeability Interplay in Macrocyclic Peptides Macrocyclic drugs are promising for targeting undruggable proteins, including those in cancer. Our prior work identified BE-43547A<sub>2</sub> (BE) as a selective inhibitor of pancreatic cancer stem cells in PANC-1 cultures, but its high lipophilicity limits clinical application. To address this, we designed derivatives retaining BE's backbone while modifying tail groups to improve its properties. A concise total synthesis enabled a versatile late-stage intermediate (compound <b>17</b>), serving as a platform for efficient diversification of BE analogs via modular click chemistry. This approach introduced a central triazole ring connected by flexible alkyl spacers. Key properties, including lipophilicity, solubility, and Caco-2 permeability, were experimentally determined. These derivatives exhibited reduced lipophilicity and improved solubility but unexpectedly lost cellular activity. Direct target engagement studies using MicroScale Thermophoresis (MST) revealed compound-dependent deactivation mechanisms: certain derivatives retained binding to eEF1A1 with only modestly reduced affinity (e.g., compound <b>29</b>), while others showed no detectable binding (e.g., compound <b>31</b>). Microsecond-scale molecular dynamics simulations and free-energy calculations showed that, for derivatives retaining target affinity, tail modifications disrupted the delicate balance of drug-membrane and drug-solvent interactions, resulting in substantially higher transmembrane free-energy penalties (>5 kcal/mol) compared to active compounds (<2 kcal/mol). These insights emphasize the need to simultaneously preserve both target engagement and optimal permeability when modifying side chains in cell-permeable macrocyclic peptides, positioning compound <b>17</b> as a robust scaffold for future lead optimization. This work furnishes a blueprint for balancing drug-like properties with therapeutic potency in macrocyclic therapeutics. Lipophilicity ; Side chain ; Microscale thermophoresis ; Lead compound ; Molecular dynamics ; Linker ; Transmembrane protein ; Triazole ; Alkyl Click Chemistry and Applications ; Protein Degradation and Inhibitors ; Biochemical and Structural Characterization
Authors: Fatim-Zahra Mouhib | Hailong Wang | Julien Guénolé | Stéphane Berbenni | Talal Al‐Samman | Thiebaud Richeton | Zhuocheng Xie | Antoine Guitton
Source: SPIRE - Sciences Po Institutional REpository (preprint, 2025-10-31)
Field: Materials Science — Biomaterials

Investigating twin boundary-dislocation interaction in MgY using quasi in-situ nanoindentation and electron channeling contrast imaging Defect–grain boundary interactions have been proven essential for the development of tailored microstructures for high-performance materials. We aim to unravel the mechanical response of grain boundaries by investigating dislocation activity in the vicinity of a tensile twin boundary (TB) in Mg–Y. A combined approach of quasi in-situ nanoindentation, electron channeling contrast imaging (ECCI), and HR-EBSD was employed to induce localized deformation and analyze the resulting TB response. Indentation in the parent grain near the TB produced distinct pop-ins, indicating deformation events close to the boundary. Observed slip included non-basal activity in the twin and prismatic slip in the parent grain. Dislocation pile-ups caused TB bulging rather than transmission, consistent with low slip transmission factors. However, limited slip transmission is observed. Peach–Koehler force calculations based on HR-EBSD measurements confirm stress-induced TB motion. Nanoindentation ; Indentation ; Slip (aerodynamics) ; Dislocation ; Grain boundary ; Microstructure ; Crystal twinning ; Misorientation Magnesium Alloys: Properties and Applications ; Microstructure and mechanical properties ; Metal and Thin Film Mechanics