jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sayed Rafiullah Sadat | Behzad Khalili
Source: Current Chemistry Letters (article, 2026-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Quantum chemical-based exploration of the interactions between Ofloxacin medicine and various metal cations This work presents a density functional theory study of Ofloxacin (OFL) as a medicine with antibiotic activity. The Conformational behaviour, gas-phase acidity and metal ion affinity (MIA) analysis of the Ofloxacin with some selected cations from alkali (Li+, Na+, and K+), alkaline-earth (Be2+, Ca2+ and Mg2+) and transition (Zn2+, Cu2+, Ni2+, Co2+ and Fe2+) metals were explored. All structural optimizations were performed at the M06–2X level of theory with 6-311++G(d,p) using the basis set. The calculations demonstrated the following MIA order: OFL-Be2+ &gt; OFL-Ni2+ &gt; OFL-Co2+ &gt; OFL-Cu2+ &gt; OFL-Fe2+ &gt; OFL-Zn2+ &gt; OFL-Mg2+ &gt; OFL-Ca2+ &gt; OFL-Li+ &gt; OFL-Na+ &gt; OFL-K+. The results also showed that the MIA values are decrease in aqueous solution because of solvation effects. Natural bond orbital theory (NBO) and quantum theory of atoms in molecules (QTAIM) were used to probe the charge transfer process and the nature of interactions in the formed complexes. The results of the NBO analysis revealed that the charge transfer occurs from OFL and Mn+ with the metal cations acting as charge acceptors and the amount of charge transfer is in agreement with MIA. The QTAIM analysis shows that the (M–O) coordination interactions are quasi-covalent in complexes formed between OFL and alkali or alkaline-earth metal cations, whereas they are covalent in complexes formed with the transition metal cations and Be2+. The results confirm that the strengths of the interactions are in good agreement with electron densities at the bond critical points (BCP). Natural bond orbital ; Solvation ; Covalent bond ; Density functional theory ; Metal ; Atoms in molecules ; Alkali metal ; Molecule ; Transition metal Crystallography and molecular interactions ; Free Radicals and Antioxidants ; Advanced Chemical Physics Studies
Authors: Walied Sabra | Asmaa M. Mohamed | Arafa H. Aly
Source: Journal of Optics (article, 2026-01-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Smart near-infrared photonic band gap engineering Abstract This work presents a novel near-infrared (NIR) one-dimensional photonic crystal (1D-PC) architecture that uniquely integrates a semiconductor metamaterial (SMM) with a low-loss silver–nanocomposite (NC) layer to engineer smart and tunable photonic band gaps (PBGs). Unlike conventional metallic-based metamaterial structures suffering from high Ohmic losses and limited gap tunability, the proposed multilayer system employs Al-doped ZnO/ZnO SMM—an alternative plasmonic medium exhibiting negative refractive index behavior with substantially reduced absorption. Using the transfer matrix method (TMM), we theoretically demonstrate the formation of highly pronounced and widely tunable PBGs as well as the emergence of longitudinal plasmon-polariton (LPP) gaps under oblique incidence—an effect unattainable in isotropic PCs. Additionally, the structure enables precise control over band-edge sharpness, spectral position, and gap multiplication through engineering key parameters including layer thicknesses, nanoparticles’ filling fraction, host dielectric permittivity, and incidence angle. These capabilities directly overcome limitations of existing pulse-control and gap-generation photonic platforms that rely on fixed-response materials and narrow bandwidth operation. The proposed NC-SMM-PC therefore offers a significant advancement toward ultra-compact NIR optical reflectors, pulse-shaping components, and reconfigurable photonic devices with improved efficiency, lower losses, and richer dispersion characteristics. Photonic crystal ; Metamaterial ; Photonics ; Plasmon ; Photonic metamaterial ; Bandwidth (computing) ; Dielectric ; Band gap ; Semiconductor Metamaterials and Metasurfaces Applications ; Photonic Crystals and Applications ; Plasmonic and Surface Plasmon Research
Authors: Rakesh Kumar Jha | H. S. Kim | Seong-Yong Cho
Source: Nanoscale (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Light outcoupling strategies for quantum dot light-emitting diodes Quantum dot LEDs (QLEDs) combine exceptional colour purity, narrow emission linewidths, and tunable spectral properties, establishing them as front-runners for next-generation displays and lighting technologies. Despite significant advancements in material and device engineering, their external quantum efficiency remains intrinsically constrained by inefficient light outcoupling (LOC), with a substantial portion of emitted photons trapped by total internal reflection, waveguide confinement, and metallic absorption. These optical losses should be confronted head-on to envision a breakthrough in the suboptimal performances of the contemporary QLEDs. Herein, we launch a plethora of advanced strategies to discuss mitigative approaches for critically analysing and improving the LOC discrepancies in QLEDs. The LOC strategies, rigorously evaluated in our study, include microcavity engineering, refractive index modulation, dipole orientation control, and surface/interface engineering. Each strategy is examined in terms of its physical basis, design principles, fabrication complexities, and trade-offs in device performance. Special attention is given to enhancing light extraction while maintaining angular emission uniformity, structural stability, and scalability for large-scale manufacturing. Collectively, our LOC strategies delineate a clear roadmap toward the development of high-efficiency, commercially viable QLEDs for advanced optoelectronic applications. Light-emitting diode ; Quantum dot ; Photon ; Fabrication ; Diode ; Scalability ; Quantum ; Waveguide Quantum Dots Synthesis And Properties ; Semiconductor Quantum Structures and Devices ; GaN-based semiconductor devices and materials
Authors: Yunxiang Di | Kun Ba | Lingfeng Ye | Qianru Zhao | Xingyu Qi | Weiyi Tang | Hanting Wang | Yi Long | Yan Chen | Xudong Wang | Zhangcheng Huang | Shenyang Huang | Yun Tong Tang | Tie Lin | Hong Shen | Xiangjian Meng | Hugen Yan | Qi Liu | Jianlu Wang | Junhao Chu | Ming Liu
Source: Nature Communications (article, 2026-02-03)
Field: Materials Science — Materials Chemistry

Dual-Band Infrared PbS Colloidal Quantum Dot Focal Plane Array Near-infrared and short-wave infrared dual-band detection has emerged as a pivotal enabling technology in across diverse applications spanning material identification, biological diagnostics, and machine vision. Current dual-band device architectures based on vertically stacked photodetectors such as those employing two-dimensional materials or back-illuminated colloidal quantum dots remain constrained by limited large-area manufacturability and incompatibility with standard readout integrated circuits. Here, we report a top-illuminated p-i-n-i-p dual-band photodetector using two distinct sizes of solution-processed PbS colloidal quantum dots, which enables bias-switchable spectral response between near-infrared and short-wave infrared regimes. The device achieves a specific detectivity exceeding 1×10<sup>11 </sup>cm·Hz<sup>1/2</sup>·W<sup>-1</sup> in both bands, with short-wave infrared crosstalk of 0.5% and near-infrared crosstalk of 7.7%. The successful fabrication of a monolithic integrated 128×128 dual-band focal plane array showcases a functional dual-band infrared imager. This work establishes a scalable and silicon-compatible platform toward high-performance, low-cost dual-band infrared imagers. Infrared ; Photodetector ; Quantum dot ; Crosstalk ; Focal Plane Arrays ; Fabrication ; Specific detectivity ; Design for manufacturability Quantum Dots Synthesis And Properties ; Laser-Ablation Synthesis of Nanoparticles ; Nanowire Synthesis and Applications
Authors: Lovisa Rova | Lalit M. Pandey | M. Mahbubul Bashar | Zhenjin Wang | Hiroki Kurita | F NARITA
Source: MechanoEngineering (article, 2026-01-06)
Field: Materials Science — Biomaterials

Designed to disintegrate: A mechanical framework for bio-based biodegradable polymer composites Biodegradable polymer composite materials aim to reduce environmental burden while enabling functional performance during their service life. However, the field faces a critical challenge: how to design materials that sustain mechanical integrity under use, yet disintegrate predictably after use. We define “designed disintegration” as the intentional tuning of mechanical parameters such as elastic modulus decay, tensile strength retention, and interfacial adhesion to control the timing and mode of structural collapse. This Perspective reframes biodegradability not as passive decay, but as a designed disintegration process—governed by mechanical structure, hierarchical architecture, and environment-dependent degradation. Unlike conventional metrics such as CO2 evolution or weight loss, this approach emphasizes application-oriented failure modes and tunable functional lifespan. Case studies highlight cellulose nanofiber-reinforced silk, traditional Japanese washi paper-based hybrids, and gradient biodegradability architectures demonstrating how bio-based materials can be engineered for tunable strength and environmentally responsive disassembly. The central aim of this Perspective is thus to establish a conceptual framework for “designed disintegration,” redefining biodegradability through mechanical parameters as the primary lens for material evaluation. Biodegradation ; Ultimate tensile strength ; Composite number ; Biodegradable polymer ; Mechanical strength ; Characterization (materials science) ; Polymer ; Cellulose Silk-based biomaterials and applications ; Advanced Cellulose Research Studies ; Natural Fiber Reinforced Composites
Authors: H. Lee | Dohyeon Kim | Sun‐Je Kim
Source: Sensors (article, 2026-01-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Compound Meta-Optics for Advanced Optical Engineering Compound meta-optics, characterized by the unprecedented complex optical architectures containing single or multiple meta-optics elements, has emerged as a powerful paradigm for overcoming the physical limitations of single-layer metasurfaces. This review systematically examines the recent progress in this burgeoning field, primarily focusing on the development of high-performance optical systems for imaging, display, sensing, and computing. We first focus on the design of compound metalens architectures that integrate metalenses with additional elements such as iris, refractive optics, or other meta-optics elements. These configurations effectively succeed in providing multiple high-quality image quality metrics simultaneously by correcting monochromatic and chromatic aberrations, expanding the field of view, enhancing overall efficiency, and so on. Thus, the compound approach enables practical applications in next-generation cameras and sensors. Furthermore, we explore the advancement of cascaded metasurfaces in the realm of wave-optics, specifically for advanced meta-holography and optical computing. These multi-layered systems facilitate complex wavefront engineering, leading to significant increases in information capacity and functionality for security and analog optical computing applications. By providing a comprehensive overview of fundamental principles, design strategies, and emerging applications, this review aims to offer a clear perspective on the pivotal role of compound meta-optics in devising and optimizing compact, multifunctional optical systems to optics engineers with a variety of professional knowledge backgrounds and techniques. Optical engineering ; Variety (cybernetics) ; Wavefront ; Focus (optics) ; Perspective (graphical) ; Field (mathematics) ; Reconfigurability Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Neural Networks and Reservoir Computing
Authors: Cuicui Luo | Wenjie Chen | Lei Zhao | Chenhao Xu | Yanze Song | Yue Wang | Zhidong Pan | Tu Zhao | Yan Li | Y. Zhang | Yujue Yang | Wenwu Li | Nengjie Huo
Source: Advanced Materials (article, 2026-02-11)
Field: Materials Science — Materials Chemistry

Opto‐Ferroelectric Coupling Enhanced α‐In <sub>2</sub> Se <sub>3</sub> Transistors With Light‐Controlled Mode Switchover Neuromorphic computing is an ideal approach for achieving complex pattern recognition works; however, it is usually incompatible with digital logic processing units, limiting its application scope. Leveraging an opto-ferroelectric coupling enhanced effect, we herein achieve the light-controlled mode switchover between logic processing and neuromorphic computing in a ferroelectric transistor with α-In<sub>2</sub>Se<sub>3</sub>/h-BN as gate dielectrics and MoS<sub>2</sub> as channel. Under dark conditions, the transistor operates in digital logic mode with a high current on/off ratio of 10<sup>9</sup>, ultra-low subthreshold swing (SS) of 33 mV/dec, and low leakage current of 5.6 × 10<sup>-13</sup> A, which is promising for logic processing applications. The inverter and NOR circuits with high noise margin and low power consumption were further implemented via interconnecting n- and p-type transistors. Under light conditions, the ferroelectric polarization field of α-In<sub>2</sub>Se<sub>3</sub> is significantly enhanced, leading to an enlarged hysteresis window (ΔV) and switching the transistor into an optoelectronic synapse mode for neuromorphic computing, which can support image classification with an accuracy of up to 94.43% and a low energy consumption of 0.47 pJ/spike. This work provides an opto-ferroelectric coupling-enhanced transistor that addresses the incompatibility issue between digital logic and neuromorphic computing units, offering a new pathway for next-generation computing devices. Neuromorphic engineering ; Transistor ; Logic gate ; NMOS logic ; Emitter-coupled logic ; Noise margin ; Pass transistor logic ; CMOS ; Switchover ; Digital electronics 2D Materials and Applications ; Advanced Memory and Neural Computing ; Neural Networks and Reservoir Computing
Authors: Phuoc Thien Do | Quang Ngoc Le | Hyeongmo Park | Hyunho Kim | S. Shim | Kihan Park | Yeongjin Kim
Source: Actuators (article, 2026-01-06)
Field: Materials Science — Materials Chemistry

Deep Reinforcement Learning for Temperature Control of a Two-Way SMA-Actuated Tendon-Driven Gripper Shape Memory Alloy (SMA) actuators offer strong potential for compact, lightweight, silent, and compliant robotic grippers; however, their practical deployment is limited by the challenge of controlling nonlinear and hysteretic thermal dynamics. This paper presents a complete Sim-to-Real control framework for precise temperature regulation of a tendon-driven SMA gripper using Deep Reinforcement Learning (DRL). A novel 12-action discrete control space is introduced, comprising 11 heating levels (0–100% PWM) and one active cooling action, enabling effective management of thermal inertia and environmental disturbances. The DRL agent is trained entirely in a calibrated thermo-mechanical simulation and deployed directly on physical hardware without real-world fine-tuning. Experimental results demonstrate accurate temperature tracking over a wide operating range (35–70 °C), achieving a mean steady-state error of approximately 0.26 °C below 50 °C and 0.41 °C at higher temperatures. Non-contact thermal imaging further confirms spatial temperature uniformity and the reliability of thermistor-based feedback. Finally, grasping experiments validate the practical effectiveness of the proposed controller, enabling reliable manipulation of delicate objects without crushing or slippage. These results demonstrate that the proposed DRL-based Sim-to-Real framework provides a robust and practical solution for high-precision SMA temperature control in soft robotic systems. Reinforcement learning ; Actuator ; SMA* ; Temperature control ; Range (aeronautics) ; Reliability (semiconductor) ; Thermal ; Inertia ; Nonlinear system Shape Memory Alloy Transformations ; Soft Robotics and Applications ; Advanced Materials and Mechanics
Authors: Priyanka Hiremath | Gaurisha Alias Resha Ramnath Naik | Amrita Arup Roy | Ritu Kudarha | S. P. Rachana | Paniz Hedayat | Jayvadan Patel | Srinivas Mutalik | Anandita Singh | Namdev Dhas
Source: 3 Biotech (article, 2026-01-20)
Field: Materials Science — Biomaterials

Mesoporous silica nanoparticles in glioblastoma: smart nano-platforms for targeted therapy and precision diagnosis Glioblastoma multiforme (GBM) is a highly aggressive type of brain cancer known for its rapid progression and treatment resistance, presenting significant challenges for effective management. This article examines the promising potential of mesoporous silica nanoparticles (MSNs) as a groundbreaking platform for both the treatment and diagnosis of this formidable disease. MSNs boast several advantageous properties, including a large surface area, customizable pore sizes, and excellent biocompatibility. These characteristics enable efficient encapsulation of therapeutic agents, controlled release, and targeted delivery directly to GBM cells. One of the key advantages of MSNs is their ability to be functionalized with specific targeting ligands, which enhances their specificity toward tumor cells, facilitates navigation through the blood-brain barrier (BBB), and helps address the issues of tumor heterogeneity and drug resistance. When integrated with multimodal therapies, such as chemotherapy, immunotherapy, and photodynamic therapy, MSNs can create synergistic effects that improve therapeutic outcomes while reducing adverse off-target effects. Additionally, MSNs are poised to enhance diagnostic capabilities, improving imaging techniques for the accurate detection and monitoring of GBM. This review consolidates recent advancements in MSN-based approaches, emphasizing their therapeutic and diagnostic potential while also discussing toxicity concerns and outlining future pathways for clinical application to ultimately enhance patient outcomes. Mesoporous silica ; Glioblastoma ; Drug delivery ; Targeted drug delivery ; Targeted therapy ; Cancer therapy ; Nanomedicine ; Cancer treatment Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Glioma Diagnosis and Treatment
Authors: Katarzyna Peta | Krzysztof J. Kubiak | Christopher A. Brown
Source: Measurement (article, 2026-01-05)
Field: Materials Science — Surfaces, Coatings and Films

Multiscale geometric analysis of dynamic wettability on complex, fractal-like, anisotropic surfaces Wetting ; Anisotropy ; Contact angle ; Hysteresis ; Surface (topology) ; Texture (cosmology) ; Multiscale modeling Surface Modification and Superhydrophobicity ; Adhesion, Friction, and Surface Interactions ; Nanomaterials and Printing Technologies
Authors: Liu Qing-Chao | Wen-Li Chang | Longfei Cui | T. Wang | Xiao-Ping Wei | Xiaoma Tao
Source: Journal of Applied Physics (article, 2026-01-05)
Field: Materials Science — Materials Chemistry

The thermoelectric properties of two-dimensional Janus BiSeX materials: A first-principles study Using first-principles calculations combined with semi-classical Boltzmann transport theory, this study systematically investigates the crystal structure, stability, electronic properties, thermal transport, and thermoelectric performance of Janus BiSeX (X = F, Cl, Br, I) monolayers. The results reveal that these materials exhibit excellent mechanical, dynamical, and thermal stability. By performing bandgap analyses with the Perdew–Burke–Ernzerhof and HSE06 schemes, we further confirm that the studied materials possess a semiconducting nature, with HSE06 yielding bandgap values of 2.86, 2.45, 2.35, and 2.36 eV, respectively. At room temperature, the in-plane lattice thermal conductivity was obtained by solving the Boltzmann transport equation, in which machine-learned moment tensor potentials were incorporated with the ShengBTE package, yielding values of 10.23, 6.83, 6.61, and 5.11 W/m K, respectively, decreasing to 1.68 W/m K for BiSeI at 900 K. To clarify the differences in lattice thermal conductivity, we analyzed the phonon group velocity, lifetime, and Grüneisen parameter in detail. Electronic transport calculations reveal that p-type materials exhibit higher Seebeck coefficients and power factors due to their flatter valence bands. For p-type Janus BiSeI, the estimated thermoelectric ZT values are 0.53 at 700 K and 0.78 at 900 K. The p-type two-dimensional Janus BiSeX (X = F, Cl, Br, I) materials show promising thermoelectric performance in the medium-to-high temperature range, making them ideal candidates for thermoelectric applications. Thermoelectric effect ; Janus ; Thermal conductivity ; Thermoelectric materials ; Seebeck coefficient ; Boltzmann equation ; Phonon ; Band gap Advanced Thermoelectric Materials and Devices ; 2D Materials and Applications ; Thermal properties of materials
Authors: Rekha I. Gajare | Kamalkishor G. Baheti
Source: ChemistrySelect (article, 2026-01-30)
Field: Chemistry — Organic Chemistry

N (4‐(1h‐Benzimidazol‐2‐yl) Phenyl)‐2‐Aminoacetamide: Synthesis, Docking, In Silico ADME Prediction and Evaluation for Anticancer Activity ABSTRACT To discover an anticancer drug and expand our research scope, a novel series of benzimidazole phenyl acetamide derivatives (3a–j) was designed and synthesized. All the synthesized derivatives ( 3a–j ) were characterized and confirmed using modern spectroscopic techniques and evaluated for in vitro cytotoxicity via the SRB assay against two cancer cell lines, namely MCF‐7 (breast cancer) and A549 (lung cancer). The 5‐Fluorouracil and Adriamycin were used as standards. The Compounds 3a, 3i, and 3j exhibited good anticancer activity against the A549 cancer cell line with GI 50 values of 40, 20, and 10 µM, respectively. However, this series of compounds was found to be less active against the MCF‐7 cell line, except for Compound 3j, which exhibited a GI 50 value 30 µM . The molecular docking studies of all the designed derivatives (3a–j) , exhibited good binding affinity toward epidermal growth factor receptor (EGFR) and vascular endothelial growth factor receptor‐2 (VEGFR‐2) tyrosine kinases. Furthermore, MD simulation demonstrates that Complexes 1 and 2 (EGFR–3j and VEGFR‐2–3j) maintain superior structural stability and compactness compared to the reference complex (VEGFR‐2–Dovitinib) , underscoring the strong and stable binding potential of the synthesized Compound 3j with both target proteins. Upon the in silico bioavailability studies for all the synthesized derivatives (3a–j), they displayed favorable drug‐like properties. ADME ; In silico ; Cytotoxicity ; Acetamide ; Docking (animal) ; Benzimidazole ; In vitro ; Epidermal growth factor receptor ; Molecular model ; Biological activity Synthesis and biological activity ; Computational Drug Discovery Methods ; Cancer Mechanisms and Therapy