jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dongfang Cheng | Dongxiao Chen | Qianyu Liu | Ziyang Wei | Philippe Sautet
Source: ChemRxiv (article, 2026-03-04)
Field: Materials Science — Materials Chemistry

Quantifying Hydroxyl Adsorption on Copper with Electrochemical-Aware Random Phase Approximation Accurate adsorption thermodynamics of reactive intermediates at electrified metal interfaces are central to predictive surface science, heterogeneous catalysis, and electrochemical modeling, yet remain challenging for standard density functional approximations and difficult to benchmark experimentally. Here we apply electrochemical-aware random phase approximation (RPA) methods that incorporate solvent dielectric screening and grand-canonical constantpotential control to establish a reference-quality description of hydroxyl (*OH) adsorption on Cu(100) in electrocatalytic conditions. At the potential of zero charge (pzc), we quantify the site dependence of *OH binding across terrace sites and representative defective motifs. Under applied potential, electrochemical-aware RPA reproduces the experimentally inferred *OH desorption fingerprint, predicting an *OH desorption potential of-0.54 V vs SHE, in excellent agreement with experimental value-0.56 V vs SHE at pH = 7, whereas widely used GGA functionals (PBE, RPBE) underestimate *OH stability and compress the stability window under reducing conditions. G0W0-RPA electronic structure analysis provides a mechanistic rationale for the discrepancy. Finally, we reassess the Cu(100) surface-state diagram with *OH and *CO co-adsorption under electrochemical conditions, including the stability of metastable CuCO(OH)n motifs, and show that many-body accuracy can qualitatively alter predicted interfacial speciation. Overall, our results establish electrochemical-aware RPA as a broadly applicable, systematically improvable many-body framework for quantitative adsorption thermodynamics at constant potential, enabling predictive surface-state maps for complex electrochemical interfaces. Copper ; Adsorption ; Phase (matter) ; Work (physics) ; Carbon monoxide Corrosion Behavior and Inhibition ; Nanoporous metals and alloys ; Theoretical and Computational Physics
Authors: Søren S. Sørensen | Fengming; id_orcid 0000-0003-0761-5019 Cao | Philip Rasmussen | Jonas Alexander Finkler | Mads Hyldgaard Henningsen | Morten Mattrup Smedskjær | M. Aouane | Dimitrios Bessas | A. I. Chumakov | Johnathan M. Bulled | Alexei Bossak | G. Monaco
Source: VBN Forskningsportal (Aalborg Universitet) (article, 2026-03-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Decoupling density and disorder effects on the boson peak in metal-organic frameworks Decoupling (probability) ; Boson ; Context (archaeology) ; Coupling (piping) Organic and Molecular Conductors Research ; Electronic and Structural Properties of Oxides ; 2D Materials and Applications
Authors: Zhang Ye | Tingting Zou | Haobo Jiang | Xiuyan Fu | Wei Xin | Yiyang Meng | Xilin Li | Junming Cao | Lin Yang | Yuanzheng Li | Weizhen Liu | Dongdong Han | Xing-Long Wu | Jianjun Yang | Haiyang Xu | Yichun Liu
Source: Light Science & Applications (article, 2026-01-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High-efficiency femtosecond laser fabrication of graphene-hybrid planar micro-supercapacitors with micro/nanostructured electrodes The integration of surface-regular micro/nanostructured electrodes within a limited footprint area is promising to enhance the electrochemical performance of planar micro-supercapacitors (P-MSCs), while developing simple yet efficient manufacturing methods for such electrodes remains a challenge. Here, we propose a universal strategy combining femtosecond laser plasma lithography with spatial light modulation (SLM-FPL), fabricating well-ordered sub-wavelength micro/nanostructured electrodes of interdigital P-MSCs (SEP-MSCs) on graphene oxide (GO) films. Achieving 500/50 µm finger widths/spacings and 680 nm internal grating periods, this method enables device densities >25 units inch<sup>-2</sup> with processing efficiency orders of magnitude higher than conventional laser direct writing. Further performance optimizations via wettability modification, electric field engineering, and hybrid composites (GO-MXene/COF) yield outstanding specific capacitance (~41.4 F cm<sup>-3</sup>) and cycling stability (93% retention over 5000 cycles), supporting applications in flexible sensors and compact power supplies. This SLM-FPL technology shows strong potential for high-performance, spatially efficient SEP-MSCs in next-generation integrated systems. Femtosecond ; Laser ; Electrode ; Planar ; Grating ; Fabrication ; Graphene ; Lithography Supercapacitor Materials and Fabrication ; Graphene research and applications ; Nanomaterials and Printing Technologies
Authors: Sewara J. Mohammed | Azad H. Alshatteri | Sivan A. Abubakr
Source: Scientific Reports (article, 2026-03-21)
Field: Materials Science — Materials Chemistry

Nitrogen-doped carbon dot-based dual-emission ratiometric probe for smartphone-assisted ultrasensitive detection of moxifloxacin Moxifloxacin (MOX), a widely prescribed fourth-generation fluoroquinolone antibiotic, poses significant environmental and health risks due to misuse, including the development of antibiotic resistance. Herein, we developed a smartphone-integrated, dual-emission ratiometric fluorescent probe for the ultrasensitive detection of MOX. The probe utilizes the intrinsic cyan fluorescence of MOX as the detection signal and blue-emitting nitrogen-doped carbon dots (N-CDs) as an internal reference. The N-CDs were synthesized via a facile one-pot hydrothermal method from citric acid (CA) and 4-aminoantipyrine (4AA). Comprehensive characterization (FTIR, 1H-NMR, 13C-NMR, XPS, Raman, XRD, TEM) confirmed their quasi-spherical morphology with an average diameter of 5.1 nm, successful nitrogen doping (12.56%), a quantum yield of 10%, and an abundance of surface functional groups (-OH, -NH2, -COOH). The ratiometric probe’s sensing mechanism relies on the stable blue emission of the N-CDs at 418 nm (reference signal) and the MOX-induced increase in cyan emission at 463 nm. The ratiometric signal (I463/I418) demonstrated exceptional analytical performance with a detection limit of 57 nmol L–1, a wide linear range (0.4–20 μmol L–1), and a rapid response within 3 min. A smartphone-based platform was also developed for on-site analysis, achieving an LOD of 2.8 μmol L–1 (linear range: 0–200 μmol L–1). The probe exhibited excellent selectivity against 15 common interferents and was successfully applied to commercial MOX tablets with high recovery rates (93–112%). Greenness assessment using AGREE (0.8) and Complex-MoGAPI (0.89) metrics confirmed the method’s outstanding environmental friendliness, characterized by minimal solvent use, absence of toxic substances, low energy consumption, and negligible waste generation. This integrated strategy provides a portable, cost-effective, and reliable platform for MOX monitoring in pharmaceutical, environmental, and point-of-care diagnostics. Detection limit ; Cyan ; Fluorescence ; Quantum yield ; Carbon fibers ; Linear range ; Selectivity ; Carbon quantum dots Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors
Authors: ZhangLei ZhaoShuguang Gao | Bowen Xiao | Naoki KISHIMOTO | Takahiro Murashima
Source: Molecules (article, 2026-02-25)
Field: Materials Science — Polymers and Plastics

Impact of Electrostatic Disorder on Intramolecular Electronic Coupling in Organic Mixed Ionic–Electronic Conductors: A Combined GRRM, MD, and QM/MM-CDFT Study Organic mixed ionic-electronic conductors (OMIECs) are pivotal for bioelectronics; however, the microscopic origins of doping-dependent charge transport remain elusive. In this study, we established a multi-scale computational framework to quantify the distinct intramolecular electronic coupling (Hab) distributions in systems with 25% and 75% doping levels. Our protocol employs automated quantum chemical calculations to exhaustively identify intrinsic local minima, ensuring thermodynamically stable initial conformations. Subsequent Molecular Dynamics (MD) simulations characterize the equilibration timescales and counter-ion dispersion behaviors. The simulation results reveal that the 75% doped system exhibits significantly stronger counter-ion confinement and a distinct electrostatic landscape compared to the 25% system. Finally, hybrid QM/MM calculations integrated with Constrained Density Functional Theory (CDFT) were utilized to evaluate Hab within these specific environments. The computed coupling distributions show a clear correlation with local electrostatic fluctuations induced by differing counter-ion arrangements. These findings indicate that doping-induced environmental disorder is a critical factor modulating intramolecular transport efficiency, providing a theoretical basis for optimizing OMIEC performance through electrostatic engineering. Intramolecular force ; Electrostatics ; Coupling (piping) ; Molecular dynamics ; Charge (physics) ; Density functional theory ; Dispersion (optics) ; Doping Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Organic and Molecular Conductors Research
Authors: Xiang Li | Yueheng Zhong | Yue Wang | Hao Jiang | Ruizhe Wang | Weichu Chen | Xiangyu Wang | Rui Jia | Qicheng Liang | Yuwen Zhu | Meifang Zhu | Y Y Sun | Hengda Sun | Hong Jiang | G. Wang
Source: Advanced Materials (article, 2026-01-06)
Field: Materials Science — Polymers and Plastics

Conformal Vertical Organic Electrochemical Transistors With Ion‐Permeable Electrodes for Electrophysiological Monitoring Textile-based organic electrochemical transistors (OECTs) offer unique advantages for wearable health monitoring, yet their performance is often limited by relatively slow ion dynamics. Here, we overcome this limitation by developing a conformal, nanofibrous vertical OECT (NF-vOECT) platform fabricated via electrospinning. The device integrates vertically stacked semiconductor channels with, critically, ion-permeable nanofiber electrodes. These porous electrodes facilitate direct vertical ionic exchange with the active layer, enabling highly efficient channel modulation while maintaining excellent breathability and mechanical adaptability. The resulting NF-vOECTs exhibit a high transconductance of up to 57.5 mS, a fast response time of 11.7 ms, and stable low-voltage operation, alongside robust mechanical and electrochemical durability. This architecture's amplification and frequency-selective response contribute to an improved signal-to-noise ratio during real-time electrophysiological signal acquisition. This work establishes a new platform for high-performance, breathable OECTs, advancing the development of soft bioelectronics for next-generation wearable applications. Bioelectronics ; Electrode ; Transconductance ; Transistor ; Wearable computer ; Electrochemistry ; Wearable technology ; Semiconductor Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Covalent Organic Framework Applications
Authors: Aynura Karimova | H. A. Shirinova | Toghrul Sadikhov | J. Hajibabazade | Sabina Hajizada | Yerkeblan M. Tazhbayev | Abdumutolib Atakhanov | Samir N. Babayev | Christoph Reissfelder | Vugar Yagublu
Source: Cancers (article, 2026-04-09)
Field: Materials Science — Materials Chemistry

Light-Activated Iron Oxide Nanoparticles in Cancer Treatment: Synergistic Roles in Photothermal and Photodynamic Therapy Iron oxide nanoparticles have emerged as multifunctional compounds with prominent potential in cancer theranostics, particularly in photothermal therapy (PTT) and photodynamic therapy (PDT). Their unique electronic and crystal structures, such as the dispersion of Fe2+ and Fe3+ ions and d-orbital splitting, contribute to their magnetic and catalytic properties. In PTT, Fe3O4 nanoparticles exhibit moderate near-infrared (NIR) absorption and photothermal conversion efficiency, which can be enhanced through adjustments in particle size, surface modification, and combinations with other components. In PDT, Fe3O4 nanoparticles demonstrate intrinsic peroxidase-like catalytic activity, facilitating Fenton and photo-Fenton reactions that generate reactive oxygen species (ROS), including hydroxyl radicals (•OH), thereby amplifying oxidative stress in cancer cells. These nanoparticles can also function as carriers for photosensitisers (PS), promoting targeted delivery and enhanced ROS generation. Multifunctional nanomaterials that integrate Fe3O4 with other therapeutic agents and targeting ligands have demonstrated synergistic antitumour effects through amplified photothermal, photodynamic, chemodynamic, and chemotherapeutic mechanisms. Despite certain drawbacks, such as relatively low NIR absorption and challenges in optimising delivery and light activation, ongoing improvements in Fe3O4-based nanoplatforms present significant potential for enhancing treatment outcomes and the precision of cancer therapy. This article systematically explores the synergistic role of Fe3O4 nanoparticles in PTT and PDT, encompassing their magnetic and catalytic characteristics. Additionally, it focuses on multifunctional hybrid nanoplatforms that combine Fe3O4 with targeting or imaging agents, highlighting their potential to enhance therapeutic precision. Photothermal therapy ; Photodynamic therapy ; Nanoparticle ; Iron oxide nanoparticles ; Reactive oxygen species ; Nanomaterials ; Cancer ; Cancer therapy ; Cancer treatment Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanoparticle-Based Drug Delivery
Authors: Feng Guo | Xiaoying Liu | Shupei Liu | Huanhuan Song | Jinsong Rao | Yuxin Zhang
Source: Nano Research (article, 2026-03-01)
Field: Materials Science — Biomaterials

Hierarchical lamellar ZIF-8-based epoxy coatings with time-adaptive, pH-triggered stepwise inhibitor release for durable corrosion protection of magnesium alloys Magnesium alloys are highly susceptible to rapid and non-uniform corrosion in chloride-containing environments. The corrosion process typically evolves from an initially aggressive stage to a relatively stabilized stage during long-term exposure. However, conventional epoxy coatings (EP) and single-stage inhibitor delivery systems cannot effectively adapt to these time-dependent and heterogeneous corrosion conditions, often resulting in premature inhibitor depletion and limited long-term protection. To address this mismatch between corrosion evolution and inhibitor release behavior, a hierarchical porous corrosion inhibitor carrier based on diatomite (DE)-supported sheet-like ZIF-8 loaded with sodium molybdate (Na<sub>2</sub>MoO<sub>4</sub>@SZIF-8-DE) was rationally designed and incorporated into an E51 epoxy matrix for the protection of AZ31B magnesium alloy. The in-situ growth of SZIF-8 on the DE surface effectively suppressed MOF agglomeration while constructing a stable hierarchical porous architecture, which enhanced the inhibitor loading efficiency (12.49%) and structural stability. UV-Vis spectroscopy confirmed the pH-responsive and stepwise release behavior of Na<sub>2</sub>MoO<sub>4</sub> from Na<sub>2</sub>MoO<sub>4</sub>@SZIF-8-DE, enabling rapid inhibitor release during the early aggressive corrosion stage and sustained release during the subsequent stabilized stage. Electrochemical impedance spectroscopy (EIS) results showed that coatings containing Na<sub>2</sub>MoO<sub>4</sub>@SZIF-8-DE/EP exhibited significantly higher low-frequency impedance compared with pure EP coatings. Notably, the coating with 10 wt% Na<sub>2</sub>MoO<sub>4</sub>@SZIF-8-DE/EP maintained the highest impedance after 60 days of immersion in 3.5 wt% NaCl solution, indicating superior long-term corrosion protection. Moreover, simulation analysis demonstrated enhanced interfacial binding between Na<sub>2</sub>MoO<sub>4</sub>@SZIF-8-DE and the AZ31B substrate, which facilitated the formation of a dense and stable protective interface. Corrosion ; Dielectric spectroscopy ; Epoxy ; Corrosion inhibitor ; Coating ; Lamellar structure ; Porosity ; Chromate conversion coating Magnesium Alloys: Properties and Applications ; Corrosion Behavior and Inhibition ; Magnesium Oxide Properties and Applications
Authors: Jakkapat Seeyangnok | Udomsilp Pinsook
Source: ArXiv.org (article, 2026-02-12)
Field: Materials Science — Materials Chemistry

Enhanced and Tunable Superconductivity Enabled by Mechanically Stable Halogen-Functionalized Mo2C MXenes We present a comprehensive first-principles investigation of the structural, electronic, vibrational, and superconducting properties of halogen-functionalized Mo2YX2 (Y = C, N; X = F, Cl, Br, I) MXene monolayers. Density functional theory and density functional perturbation theory calculations reveal that, among the halogenated systems considered, only Br- and I-functionalized Mo2C monolayers are dynamically stable, as confirmed by positive definite phonon spectra throughout the Brillouin zone. Electronic structure calculations show metallic behavior with states near the Fermi level dominated by Mo d orbitals with pronounced electronic density of states, providing favorable conditions for strong electron-phonon coupling (EPC). The resulting EPC constants place both systems in the strong coupling regime, yielding superconducting transition temperatures of Tc = 13.1 K for Mo2CBr2 and Tc = 18.1 K for Mo2CI2 within the Allen-Dynes formalism. Notably, halogen functionalization itself plays a crucial role in enhancing superconductivity in Mo2C, which has Tc = 7.2 K, leading to a substantial increase in the superconducting transition temperature compared with pristine Mo2C through strengthened electron-phonon coupling. Furthermore, we demonstrate that superconductivity in these systems is highly tunable via carrier doping and biaxial tensile strain. Electron doping significantly enhances EPC and raises Tc up to 21.7 K for Mo2CBr2 and 21.3 K for Mo2CI2. Our results identify halogen-functionalized Mo2C MXenes as mechanically robust, phonon mediated two dimensional superconductors and highlight carrier doping as an effective strategy for optimizing their superconducting performance. MXenes ; Superconductivity ; Density functional theory ; Doping ; Atomic orbital ; Brillouin zone ; Phonon ; Fermi level MXene and MAX Phase Materials ; 2D Materials and Applications ; Boron and Carbon Nanomaterials Research
Authors: Shunsuke Kato | Koki Takeuchi | K. Umeda | Hisashi Kudo | Tomohisa Hasunuma | Takashi Hayashi
Source: Angewandte Chemie International Edition (article, 2026-01-28)
Field: Chemistry — Organic Chemistry

PCA‐Based Database Mining Enables the Discovery of Bacterial Carbene Transferases for Stereodivergent Cyclopropanation Protein engineering is a practical approach to providing enzymes with an "abiotic" catalytic activity. However, it remains difficult to explore the full diversity of natural sequence space through the engineering of a single specific protein. As an alternative to these protein engineering approaches, we here demonstrate a database mining approach using a principal component analysis (PCA)-based clustering method to facilitate the identification of promising enzyme candidates. As a proof of concept, we applied this method to the cyclopropanation of styrene, and the sequence space of bacterial globins in the database was extensively investigated. By screening 275 globins from 171 different organisms, we successfully discovered enzymes capable of catalyzing stereodivergent carbene transfer reactions. Furthermore, statistical analyses of sequence data allowed us to detect characteristic structural properties of these globins, which determine the unique stereoselectivity of cyclopropanation. While these bioinformatics tools have primarily been applied to predict enzymes' natural biological functions, this study demonstrates their applicability to exploring enzyme candidates for abiotic reactions unrelated to their native biological activity. Given the increasing interest in biocatalytic applications beyond natural reactivity, this PCA-based mining approach provides a promising direction for expanding the functional diversity of biocatalysts. Cyclopropanation ; Identification (biology) ; Sequence (biology) ; Cluster analysis ; Protein engineering ; Biological database ; Sequence space ; Carbene Cyclopropane Reaction Mechanisms ; Enzyme Catalysis and Immobilization ; Biochemical and Structural Characterization
Authors: Zihan Yan | Denan Li | Xin Wu | Zhoulin Liu | Chen Hua | Boyi Situ | Hao Yang | Shengjie Tang | Benrui Tang | Ziyang Wang | Shangzhao Yi | Huan Wang | Dian Huang | Ke Li | Qilin Guo | Zherui Chen | Ke Xu | Yanzhou Wang | Ziliang Wang | Gang Tang | Shi Liu | Zheyong Fan | Yizhou Zhu
Source: ArXiv.org (article, 2026-03-18)
Field: Materials Science — Materials Chemistry

GPUMDkit: A User-Friendly Toolkit for GPUMD and NEP Machine-learned interatomic potentials have revolutionized molecular dynamics simulations by providing quantum-mechanical accuracy at empirical-potential speeds. The graphics processing unit molecular dynamics (GPUMD) package, featuring the highly efficient neuroevolution potential (NEP) framework, has emerged as a powerful tool in this domain. However, the complexity of force field development, active learning, and trajectory post-processing often requires extensive manual scripting, imposing a steep learning curve on new users. To address this, we present GPUMDkit, a comprehensive and user-friendly toolkit that streamlines the entire simulation workflow for GPUMD and NEP. GPUMDkit integrates a suite of essential functionalities, including format conversion, structure sampling, property calculation, and data visualization, accessible through both interactive and command-line interfaces. Its modular, extensible architecture ensures accessibility for users of all experience levels while allowing seamless integration of new features. By automating complex tasks and enhancing productivity, GPUMDkit substantially lowers the barrier to using GPUMD and NEP programs. This article describes the program architecture and demonstrates its capabilities through practical applications. Workflow ; Suite ; Field (mathematics) ; Architecture ; Property (philosophy) ; Trajectory ; Molecular graphics ; Graphics ; Computer graphics Machine Learning in Materials Science ; Quantum many-body systems ; Protein Structure and Dynamics