jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Muhammad Faisal Iqbal | T. Hussain | Song Li | Manzar Mushaf Yaqoob | Jawad Lateef | Pan Ying | Yaru Gong | Yuanxun Cao | Guang Chen | Guodong Tang
Source: Small (article, 2025-07-14)
Field: Materials Science — Materials Chemistry

Realizing High Wide‐Temperature‐Range Thermoelectric Performance in Ga, I, and S co‐doped AgSbTe <sub>2</sub> Herein, a peak ZT value of ≈2 at 625 K and an average ZT of 1.46 are achieved in the AgSbTe<sub>2</sub> system through band engineering and multiscale phonon scattering. This demonstrates that Ga doping achieves band convergence and an additional impurity level between the valence and conduction bands. In contrast, I and S doping contribute profound band flattening. The collective effect of band engineering yields an improved Seebeck coefficient (S) and power factor (PF). The band manipulation strategy facilitated the attainment of peak PF of 17.9 µW cm<sup>-1</sup> K<sup>-2</sup> at 625 K, and an excellent average power factor (PF<sub>ave</sub>) of 15.12 µW cm<sup>-1</sup> K<sup>-2</sup> is achieved for AgSb<sub>0.97</sub>Ga<sub>0.03</sub>Te<sub>1.76</sub>S<sub>0.15</sub>I<sub>0.09</sub> sample. In the meanwhile, the combined presence of coherent and incoherent nanoprecipitates introduces strong phonon scattering in AgSbTe<sub>2</sub> matrix, leading to a significantly suppressed lattice thermal conductivity. The lowest lattice thermal conductivity as low as 0.31 W m<sup>-1</sup>K<sup>-1</sup> is achieved in AgSb<sub>0.98</sub>Ga<sub>0.02</sub>Te<sub>1.84</sub>S<sub>0.10</sub>I<sub>0.06</sub> sample. The vast increase of peak ZT and average ZT promotes AgSbTe<sub>2</sub> as a promising candidate for widespread applications for waste heat recovery and power generation near room-temperature range (300-625 K). Materials science ; Doping ; Thermoelectric effect ; Seebeck coefficient ; Phonon ; Condensed matter physics ; Scattering ; Thermal conductivity ; Atmospheric temperature range ; Impurity ; Band gap ; Phonon scattering ; Thermal conduction ; Analytical Chemistry (journal) ; Optoelectronics ; Optics ; Physics ; Chemistry ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Thermal Radiation and Cooling Technologies
Authors: Feng Jin | Shiyu Fan | Mingqiang Gu | Qiming Lv | Min Ge | Zixun Zhang | Jinfeng Zhang | Jingdi Lu | Taehun Kim | V. K. Bhartiya | Zhen Huang | Lingfei Wang | Valentina Bisogni | Jonathan Pelliciari | Wenbin Wu
Source: Advanced Functional Materials (article, 2025-02-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Topotactic Reduction‐Driven Crystal Field Excitations in Brownmillerite Manganite Thin Films Abstract Topotactic reduction of perovskite oxides offers a powerful approach for discovering novel phenomena, such as superconducting infinite‐layer nickelates and polar metallicity, and is commonly accompanied by the emergence of multiple valence states and/or complex crystal fields of transition metals. However, understanding the complex interplay between crystal chemistry, electronic structure, and physical properties at the spin‐ and orbital‐resolved levels in these reduced systems remains elusive. Here, x‐ray absorption spectroscopy, resonant inelastic x‐ray scattering (RIXS), and density functional theory calculations are used to uncover topotactic metal‐insulator transition and orbital‐specific crystal field excitations in brownmillerite La 0.67 Ca 0.33 MnO 2.5 thin films. The Mn valence states are found to be Mn 2+ /Mn 3+ , along with their corresponding populations at octahedral and tetrahedral sites, which effectively weaken the Mn‐O hybridization compared to the parent perovskite phase. As a result, La 0.67 Ca 0.33 MnO 2.5 films exhibit an antiferromagnetic insulating ground state. Moreover, by combining the RIXS measurements on selected single‐valence manganites, specifically MnO, LaMnO 3 , and CaMnO 3 , with orbital‐ and spin‐resolved density‐of‐states calculations, the study identifies the dd excitations of octahedrally and tetrahedrally coordinated Mn 2+ /Mn 3+ ions, directly linking the microscopic electronic structure to the macroscopic magnetic/electrical properties. Manganite ; Brownmillerite ; Materials science ; Reduction (mathematics) ; Field (mathematics) ; Thin film ; Crystal (programming language) ; Condensed matter physics ; Nanotechnology ; Crystallography ; Perovskite (structure) ; Ferromagnetism Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics ; Electronic and Structural Properties of Oxides
Authors: Haechan Kim | Yuta Kubota | Nobuhiro Matsushita | Gun‐Hwan Lee | Jeongsoo Hong
Source: Coatings (article, 2025-10-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Structural and Electrical Properties of Si-Doped β-Ga2O3 Thin Films Deposited by RF Sputtering: Effects of Oxygen Flow Ratio and Post-Annealing Temperature Beta-gallium oxide (β-Ga2O3) is a semiconductor with an ultra-wide bandgap, high optical transparency, and excellent electrical properties, which can be finely tuned for a wide range of electronic devices. This study optimized the process conditions for fabricating β-Ga2O3 thin films with desired electrical characteristics. β-Ga2O3 films were deposited on (100) Si substrates via RF magnetron sputtering with varying O2 flow rates and post-annealed at temperatures ranging from 600 °C to 800 °C. The structural and electrical properties of the films were analyzed using X-ray diffraction (XRD) spectroscopy, scanning electron microscopy (SEM), and Hall effect measurements. The XRD results confirmed the formation of nanocrystalline β-Ga2O3, with variations in peak intensities and shifts observed based on O2 flow rates. The films exhibited carrier concentrations exceeding 5 × 1022 cm−3, mobilities ranging from 50 to 115 cm2/Vs, and resistivity around 1 × 10−6 Ω⋅cm. This study demonstrates that the electrical properties of β-Ga2O3 thin films can be modulated during the deposition and post-annealing processes. The ability to control these properties underscores the potential of β-Ga2O3 for advanced applications in high-performance high-power devices and optoelectronic devices such as deep ultraviolet photodetectors. Thin film ; Electrical resistivity and conductivity ; Nanocrystalline material ; Sputter deposition ; Scanning electron microscope ; Sputtering ; Deposition (geology) ; Analytical Chemistry (journal) Ga2O3 and related materials ; ZnO doping and properties ; Advanced Photocatalysis Techniques
Authors: Thi Kim Hang Pham | Hai Dang Ngo | Hoai Phương Pham
Source: e-Journal of Surface Science and Nanotechnology (article, 2025-06-20)
Field: Materials Science — Materials Chemistry

Enhancing Optical and Electronic Properties of Indium-doped ZnO Thin Films through Substrate Temperature Control Indium-doped ZnO thin films were deposited on glass substrates via radio frequency reactive magnetron sputtering at substrate temperature at 180, 200, 225, and 250°C. X-ray diffraction data shows indium-doped ZnO samples displayed the hexagonal wurtzite structure typical of ZnO. Atomic force microscopy indicates the surface roughness enhance when increasing the growth temperatures. Ultraviolet-visible transmission spectroscopy of indium-doped ZnO thin films exhibited over 80% transmittance in the visible region. Additionally, the optical bandgap ranges from 3.23 to 3.41 eV and tends to widen with increasing the growth temperature. The Hall effect measurements reveal that a carrier concentration exceeding 1021 cm−3 and a resistivity of approximately 10−4 Ω cm. Furthermore, the Seebeck coefficient of the indium-doped ZnO thin films ranges from 23.15 to 32.7 µV K−1, with a power factor between 3.23 and 247.02 µW m−1 K−2. Our results highlight the important role of substrate temperature in controlling the morphological, structural, optical, electrical, and thermoelectrical characteristics of indium-doped ZnO thin films, which may lead to the material’s optimization for modern technological applications. Indium ; Substrate (aquarium) ; Materials science ; Optoelectronics ; Doping ; Thin film ; Nanotechnology ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors ; Electronic and Structural Properties of Oxides
Authors: Zhiang Qian | Bingxia Wang | Binyuan Xia | Zhihao He | Xueqin Lei | Jianbao Xu | Jierong Gu | Xiang Shen | S. J. Wang
Source: Chinese Optics Letters (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

MWIR-LWIR dual-band imaging system with hybrid refractive-diffractive-metasurface optics for spatially separated focal planes The integration of mid-wave infrared (MWIR) and long-wave infrared (LWIR) imaging into a compact high-performance system remains a significant challenge in infrared optics.In this work, we present a dual-band infrared imaging system based on hybrid refractive-diffractive-metasurface optics.The system integrates a silicon-based metalens for the MWIR channel and a hybrid refractive-diffractive lens made of high-refractive-index chalcogenide glass for the LWIR channel.It achieves a compact total track length (TTL) of 11.31 mm.The MWIR channel features a 1.0 mm entrance pupil diameter, a 10f ield of view (FOV), and achromatic imaging across the 3-4 m spectral range with a focal length of 1.5 mm.The LWIR channel provides an 8.7 mm entrance pupil diameter, a 30FOV, and broadband achromatic correction over the 8-12 m spectral range with a focal length of 13 mm.To further enhance spatial resolution and recover fine image details, we employ low-rank adaptation (LoRA) fine-tuning within a physics-informed StableSR framework.This hybrid optical approach establishes, to our knowledge, a new paradigm in dual-band imaging systems by leveraging the complementary advantages of metalens dispersion engineering, diffractive phase modulation, and conventional refractive optics, delivering a lightweight, multispectral imaging solution with superior spectral discrimination and system compactness. Optics ; Multi-band device ; Diffraction ; Physics ; Materials science ; Computer science Metamaterials and Metasurfaces Applications ; Photonic and Optical Devices ; Optical and Acousto-Optic Technologies
Authors: F. Minati | G. Tomassucci | Masahira Hattori | Y. Fujita | Masanori Nagao | Luana Tortora | Alexei Barinov | M. Kopciuszyński | Gaetano Campi | Lilia Boeri | T. Mizokawa | N. L. Saini
Source: Inorganic Chemistry (article, 2025-05-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Intrinsic Electronic Structure and Inhomogeneity of High-Entropy Layered REOBiS<sub>2</sub> Superconductors Two decades after the discovery of high-entropy alloys (HEAs), the field has witnessed these systems rise as prominent examples of high-performance functional materials, overcoming established knowledge of multicomponent systems. HEA superconductors are currently under thorough investigation due to their robust superconducting state and the possibility of enhancing their figure of merit through the high-entropy approach, in addition to the well-known mechanical and thermal properties of these materials. Here, we have investigated the electronic structure of HEA-type REOBiS<sub>2</sub> layered superconductors (RE = rare earth) using spectromicroscopy and angle-resolved photoemission spectroscopy (ARPES) with a submicron beam size. The overall features of the fundamental electronic structure are robust, showing limited effects of mixing entropy. We find an inherent coexistence of phases driven by local fluctuations in the interlayer interactions. This coexistence exhibits distinct patterns for different samples characterized by varying configurational entropy. Similarly, the Luttinger volume estimated from the ARPES spectra reveals differing self-doping regimes, indicating that RE valence fluctuations are possibly influenced by configurational disorder. Overall, this study represents the first report on the electronic structure of HEA-type BiS<sub>2</sub>-based superconductors and provides valuable insight into controlling superconducting properties by tailoring nano- to microstructures through a high-entropy approach. Chemistry ; Superconductivity ; Electronic structure ; Condensed matter physics ; High-temperature superconductivity ; Crystallography ; Computational chemistry ; Physics Iron-based superconductors research ; Magnetic and transport properties of perovskites and related materials ; Electronic and Structural Properties of Oxides
Authors: Heba Alkhatabi | Mohammad Hassan Alhashmi | Hind Ali Alkhatabi | Hisham N. Altayb
Source: Animals (article, 2025-01-28)
Field: Chemistry — Physical and Theoretical Chemistry

In Silico Analysis of Temperature-Induced Structural, Stability, and Flexibility Modulations in Camel Cytochrome c Cytochrome c is a critical protein in energy metabolism, and its structural adaptations to different temperatures play a key role in enabling species like the wild <i>Bactrian camel</i> (<i>Camelus ferus</i>) and the <i>Arabian camel</i> (<i>Camelus dromedarius</i>) to thrive in their respective cold and hot environments. This study investigates the structural, thermodynamic, and dynamic properties of cytochrome c at different temperatures. Thermal Titration Molecular Dynamics (TTMD) simulations, which involve analyzing protein behaviour across a range of temperatures, were carried out using GROMACS, with each simulation running for 100 nanoseconds, at 245 K, 280 K, 303 K, 308 K, and 320 K, to evaluate stability and flexibility. Structural alterations were indicated by an increase in root mean square deviations (RMSDs) to 0.4 nm at 320 K, as opposed to lower RMSD values (0.1-0.2 nm) at 245 K and 280 K. Root mean square fluctuation (RMSF) analyses revealed modest flexibility at 245 K and 280 K (0.1-0.2 nm) but considerable flexibility (0.3-0.4 nm) at 303 K and 320 K. Principal component analysis (PCA) found that the formational space was constrained at lower temperatures but expanded at higher temperatures. Entropy peaked at 280 K (13,816 J/mol) and then fell substantially at 320 K (451.765 J/mol), indicating diminished stability. These findings highlight cytochrome c adaptations for cold stability in <i>Camelus ferus</i> and thermal resilience in <i>Camelus dromedarius</i>, showing evolutionary strategies for harsh conditions. Thermal stability ; Molecular dynamics ; Principal component analysis ; Chemistry ; Root mean square ; Cytochrome ; Crystallography ; Analytical Chemistry (journal) ; Materials science ; Mathematics ; Physics ; Biochemistry ; Statistics ; Chromatography ; Computational chemistry thermodynamics and calorimetric analyses ; Animal Diversity and Health Studies ; Chemical Thermodynamics and Molecular Structure
Authors: Levin Stockmann | Claire Empel
Source: Chemistry - A European Journal (article, 2025-07-23)
Field: Chemistry — Organic Chemistry

Palladium‐Catalyzed Non‐Directed C─H Functionalization of Arenes with Trifluoromethylated Olefins Herein, we report the palladium-catalyzed non-directed C─H functionalization reaction of simple arenes with α-trifluoromethyl styrene derivatives. The application of 2-pyridone ligands increased the yield and selectivity of the alkenylation reaction and enabled a broad scope of different simple arenes and α-trifluoromethyl styrenes (25 examples, up to 94% yield). Overall, a robust reaction is developed as described by a sensitivity screening. Detailed experimental studies on the reaction were performed to further understand the mechanism. Palladium-catalyzed non-directed C─H alkenylation of simple arenes with α-trifluoromethyl styrene derivatives is accomplished using 2-pyridone ligands, which significantly enhances both yield and selectivity. This approach enables efficient functionalization across a wide range of arenes and styrene substrates. Mechanistic studies further clarify the reaction pathway. Trifluoromethyl ; Chemistry ; Palladium ; Selectivity ; Surface modification ; Styrene ; Catalysis ; Yield (engineering) ; Combinatorial chemistry ; Organic chemistry ; Copolymer ; Materials science ; Polymer Catalytic C–H Functionalization Methods ; Fluorine in Organic Chemistry ; Synthesis and Catalytic Reactions
Authors: Chaoyang Wang | Jiaju Wu | Jingyi Tian
Source: Laser & Photonics Review (article, 2025-06-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High‐Q Chiral Janus Metasurfaces Based on Multipolar Resonances Abstract Optical chiral metasurfaces provide distinct responses to circularly polarized light of different handedness, which hold great promise for practical applications in chiral lasers, biomedical sensors and drug development, etc. Recently, some fascinating Janus metasurfaces featuring asymmetric chiral transmission/reflection are demonstrated to boost the information capacity and enable efficient optical applications. However, the quality factor (Q‐factor) of the realized Janus chiral metasurfaces so far is relatively low due to substantial radiative loss under broken symmetry or the nonradiative loss inherent to the plasmonic structures. Apart from that, the realized asymmetric circular dichroism functionality is often limited. To address the issue, a multifunctional all‐dielectric chiral Janus metasurface supporting high‐Q multipolar resonances is proposed. By controlling both the in‐plane and out‐of‐plane symmetry of the metasurface, tunable high Q‐factor multipolar resonances with controllable far‐field polarization states can be achieved. This study showcases that for both top‐down and bottom‐up excitations, the high‐Q (Q &gt; 3000) metasurface exhibits symmetric and maximum intrinsic chiroptical responses, and simultaneous high‐contrast asymmetric extrinsic chiroptical responses. Moreover, the near‐field unbalanced chiral responses of the metasurface also contribute to enhanced and unidirectional third‐harmonic generation. The study may offer a broadly applicable strategy for the design of high‐Q multifunctional spin‐selective optical devices. Circular dichroism ; Janus ; Polarization (electrochemistry) ; Physics ; Photonics ; Plasmon ; Circular polarization ; Optoelectronics ; Optics ; Materials science ; Nanotechnology ; Chemistry Metamaterials and Metasurfaces Applications ; Orbital Angular Momentum in Optics ; Liquid Crystal Research Advancements
Authors: Pin‐Lian Jiang | Ying Zhu | Jiaxin Cai | Cong Wang | Mei Wu | Ke Pu | Fan Liu
Source: Angewandte Chemie International Edition (article, 2025-11-20)
Field: Chemistry — Spectroscopy

Optimized In‐Solution and Gas‐Phase Chemistry Enables High‐Efficiency Interactome Mapping by DSBSO‐Based Cross‐Linking Mass Spectrometry Cross-linking mass spectrometry (XL-MS) allows characterizing protein structures and interactions in highly complex samples. The enrichable disuccinimidyl bissulfoxide (DSBSO) cross-linker has enabled comprehensive XL-MS studies of human cells. However, existing DSBSO workflows demand multi-day sample preparation with high input requirements and provide insufficient detection sensitivity. Here, we systematically optimize the in solution and gas-phase chemistry of azide-A-DSBSO-based XL-MS. Importantly, we reduce sample preparation time to 10 h and introduce StageTip-based strong cation exchange (SCX) separation to concomitantly remove nonvolatile salts and interfering contaminants. Applying our streamlined SCX protocol to intact Bacillus subtilis reduced sample consumption 15-fold compared to conventional size-exclusion chromatography-based azide-A-DSBSO XL-MS and doubled the identification numbers, yielding 3,209 protein interactions at a 1% false-discovery rate. These results illustrate that our optimized workflow unites speed, analytical depth, and resource efficiency, making XL-MS amenable to high-throughput interactome profiling of complex biological samples. Interactome ; Workflow ; Mass spectrometry ; Sample preparation ; Proteomics ; Profiling (computer programming) ; Bacillus subtilis Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; thermodynamics and calorimetric analyses
Authors: Zahra Asvar | Ghazal Nowroozi | Parvin Jalali | Sara Rahmani | Sajad Moradi
Source: Journal of Reports in Pharmaceutical Sciences (article, 2025-08-03)
Field: Materials Science — Biomaterials

Investigating the Effects of Cholesterol and Lipid Purity on Phospholipid Stability in Liposomal Nanocarriers Using Molecular Dynamics Simulations Background: Liposomal nanocarriers are widely used in drug delivery due to their biocompatibility, ability to encapsulate therapeutic agents, and potential for functionalization. However, the stability of functionalized liposomes is crucial for their efficacy; detachment of functionalized phospholipids and targeting ligands can reduce their targeting efficiency and therapeutic payload delivery. Objectives: In this study, we employed molecular dynamics simulations to investigate how the material composition of the liposomal membrane affects lipid binding within liposomes, with a focus on cholesterol addition and lipid purity. Methods: The study was conducted using the GROMACS package, utilizing the umbrella sampling method. Results: Potential of mean force (PMF) analysis revealed that both the addition of cholesterol and other phospholipids into the formulation have a negative effect on lipid stabilization in the bilayer membrane. The results also indicated that the presence of cholesterol in the membrane causes a greater decrease in the binding energy of lipids compared to that of other phospholipids. Conclusions: These findings offer insights into designing stable and effective targeted liposomal drug delivery systems. Nanocarriers ; Liposome ; Phospholipid ; Molecular dynamics ; Cholesterol ; Chemistry ; Stability (learning theory) ; Materials science ; Nanotechnology ; Computer science ; Biochemistry ; Computational chemistry ; Drug delivery ; Membrane Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Lipid Membrane Structure and Behavior
Authors: Chen Yang | Yueping Wang | Hyung-Gyu Kim | Paul J. Wang | Daehoon Han | Howon Lee
Source: Advanced Engineering Materials (article, 2025-05-27)
Field: Materials Science — Polymers and Plastics

Shape Memory Polymer‐Based Hook‐and‐Loop Fastener for Robust Bonding and on‐Demand Easy Separation Inspired by the unique structural design of diaspores of flowering plants, hook‐and‐loop fasteners have been developed to offer strong bonding, reusability, and low maintenance requirements. However, conventional hook‐and‐loop fasteners also require a significant separation force for release. Herein, a 3D hook‐and‐loop fastener made of a shape memory polymer (SMP) is presented. The SMP hook patch with an array of microhooks is fabricated using projection microstereolithography (PμSL) and molding. The robust bonding of the hook‐and‐loop fastener is demonstrated at room temperature, and a significant reduction in separation force when heated, enabling on‐demand easy separation of the hook‐and‐loop fastener through temperature control. Moreover, the deformation of the SMP hooks that occurs during separation can be recovered by heating, allowing for repeated uses. The SMP hook‐and‐loop fastener with tunable bond strength holds great potential for applications in various industrial fields that require easy assembly, robust bonding, and on‐demand release with low separation force. Fastener ; Hook ; Materials science ; Loop (graph theory) ; Composite material ; Mechanical engineering ; Engineering ; Metallurgy Polymer composites and self-healing ; Silicone and Siloxane Chemistry ; Advanced Materials and Mechanics