jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Irene Caro‐Campos | Víctor Posligua | Jesús Prado‐Gonjal | Oscar J. Dura | Norbert M. Nemes | Javier Gainza | J. Martı́nez | J. L. Velasco | Antonio M. Márquez | José J. Plata | Federico Serrano‐Sanchez
Source: Small Structures (article, 2026-02-01)
Field: Materials Science — Materials Chemistry

Phonon Scattering by Local Off‐Centering in Diamond‐Like Cu <sub>2−X</sub> Ag <sub>x</sub> In <sub>2</sub> Se <sub>4</sub> Chalcopyrites: High Carrier Mobility and Ultralow Thermal Conductivity Diamond‐like Cu 2−x Ag x In 2 Se 4 ( x = 0–0.3) chalcopyrites were synthesized by arc‐melting and investigated as sustainable, tellurium‐free thermoelectric (TE) materials. Synchrotron X‐ray diffraction reveals that partial Ag substitution induces lattice expansion and local off‐centering distortions within the tetrahedral Cu/Ag‐Se network, resulting in pronounced anisotropic atomic displacement parameters. This dynamic lattice disorder, reminiscent of emphanitic behavior, enhances phonon scattering and drives a marked reduction of the lattice thermal conductivity down to ≈1.25 W m −1 K −1 at 748 K. Despite a moderate carrier concentration (∼10 18 cm −3 ), the alloys maintain high carrier mobility up to 400 cm 2 V −1 s −1 , yielding a power factor of 0.33 mW m −1 K −2 for Cu 1.9 Ag 0.1 In 2 Se 4 . Hybrid‐functional density functional theory calculations confirm progressive bandgap widening with unaltered conduction‐band curvature, consistent with the transport trends. These findings reveal a direct nanoscale structure–property relationship in Ag‐alloyed CuInSe 2 chalcopyrites, where local off‐centering acts as an intrinsic phonon‐scattering mechanism. The work establishes a sustainable, tellurium‐free platform for designing high‐mobility TEs through controlled lattice disorder. Phonon ; Scattering ; Phonon scattering ; Thermoelectric effect ; Electron mobility ; Thermal conductivity ; Diffraction ; Anisotropy ; Lattice (music) Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Semiconductor materials and interfaces
Authors: Franziska Flecken | Schirin Hanf
Source: Repository KITopen (Karlsruhe Institute of Technology) (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Recent Developments in the Field of Air‐Stable Nickel(0) Precatalysts for Cross‐Coupling Reactions The development of bench-stable Ni(0) precatalysts marks a significant turning point in nickel catalysis, offering a practical path beyond the long-standing dependence on air-sensitive Ni sources, such as [Ni(COD)$_2$] (COD = cycloocta-1,5-diene). These next-generation complexes provide direct access to the catalytically active Ni(0) oxidation state, while remaining stable to air and moisture. This simplifies their handling and expands their potential for both academic and industrial applications. In this context, two main synthetic strategies dominate: ligand exchange from [Ni(COD)$_2$] and reduction of Ni(II) salts using chemical or electrochemical methods. The success of bench-stable Ni(0) complexes relies on a targeted ligand design, employing strong π-acceptors and donors, such as electron-deficient dienes, carbenes, and fluorophosphines, to balance catalyst stability with a high catalytic activity. At the same time, the ligand environment must allow a facile exchange, without the released ligand inhibiting the metal centre through re-coordination. Beyond their practical advantages, these systems are compatible with high-throughput and data-driven discoveries, accelerating the development of C–C and C–heteroatom cross-coupling reactions. As nickel catalysis continues, bench-stable Ni(0) systems are thought to open up a new generation of sustainable and scalable homogeneous catalysts for many organic transformations. Catalysis ; Ligand (biochemistry) ; Nickel ; Homogeneous ; Field (mathematics) ; Scalability ; Metal ; Homogeneous catalysis Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Organometallic Complex Synthesis and Catalysis
Authors: Dongho Shin | Rutvik Lathia | Chirag Hinduja | Hyunbae Cheon | Seongmin Park | Hans‐Jürgen Butt | Junwoo Park
Source: Advanced Science (article, 2026-01-21)
Field: Materials Science — Surfaces, Coatings and Films

Salt Water Drops Slide Faster: Ionic Modulation of Drop Friction The friction of drops on solid surfaces governs processes in microfluidics, energy devices, and surface engineering. In recent years, it has been established that slide electrification on insulating substrates leads to a substantial increase in drop friction. Here we present experimental evidence suggesting that such spontaneous charging effects impede the motion of drops not only on insulating substrates, but also on conductive substrates coated with nanometer-thin hydrophobic films. We demonstrate addition of salts reduces drop friction. On PFOTS-coated Si wafers and thiol-functionalized Au, increasing NaCl concentration from deionized water to ≥ 0.1 m enhanced droplet acceleration by 75%-85%, corresponding to a 13%-25% reduction in friction force. This observation goes beyond electrostatic drop retardation by slide electrification, which had only been identified for insulating films much thicker than 0.1 µm. This phenomenon occurs independently of ion species, substrate doping type, and grounding conditions, and is not explained by changes in interfacial energy, viscosity, or electrostatic interactions alone. Instead, rapid ionic redistribution and electrohydrodynamic interactions at the interface dynamically couple droplet ions with electronic charges in the conductor, reducing contact angle hysteresis. Our findings provide a new framework for tailoring hydrodynamic behavior through charge carrier engineering at nanoscale interfaces. Drop (telecommunication) ; Electrohydrodynamics ; Contact electrification ; Ion ; Ionic bonding ; Penetration (warfare) ; Surface energy ; Doping ; Contact angle ; Redistribution (election) Surface Modification and Superhydrophobicity ; Electrowetting and Microfluidic Technologies ; Electrohydrodynamics and Fluid Dynamics
Authors: Anna Smoczyńska | Sylwia Ostrowska | Cezary Pietraszuk
Source: Molecules (article, 2026-01-27)
Field: Chemistry — Organic Chemistry

Advances in Catalysis Using N-Heterocyclic Carbene Platinum Complexes Apart from in hydrosilylation, platinum has traditionally played a limited role in homogeneous catalysis due to its high thermodynamic stability and lower intrinsic reactivity compared to other group 10 metals. However, the emergence of N-heterocyclic carbene (NHC) ligands has substantially broadened the catalytic profile of transition metals by enabling access to new mechanistic pathways and enhancing robustness under demanding conditions. This review summarizes advances in Pt-NHC catalysis reported between 2010 and 2025. These transformations encompass hydrosilylation of amides and CO<sub>2</sub>, hydroboration and diboration, hydroamination, alkyne hydration, hydrogenation, selective alkyne dimerization, Suzuki-Miyaura coupling, arene C-H borylation, and cycloisomerization reactions, in which NHC ligands enhance bond activation, control regio- and stereoselectivity, and stabilize reactive Pt intermediates, including chiral architectures, enabling high enantioselectivity. Hydrosilylation ; Carbene ; Catalysis ; Alkyne ; Cycloisomerization ; Reactivity (psychology) ; Platinum ; Hydroboration Organoboron and organosilicon chemistry ; Catalytic C–H Functionalization Methods ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
Authors: Sun Ho Park | B. Kim | Jaehyeuk Choi | I. O KIM | Nak Cheon Jeong
Source: Journal of Materials Chemistry A (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Dynamic coordination bonding in metal–organic frameworks: fundamental concepts and emerging applications Metal–guest and metal–linker coordination bonds in MOFs form reversible dissociation–association equilibria. These dynamics are tunable by temperature, light, guests, and confinedness, enabling mild activation, cooperative gas uptake, and catalysis. Context (archaeology) ; Work (physics) ; Process (computing) ; Field (mathematics) Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Zeolite Catalysis and Synthesis
Authors: Tianji Li | Delong Dai | L.L. Wang | Minghui Zhao | Li Shen | Youming Dong | Fei Xiao | Chang Li | Jing Zhang
Source: Gels (article, 2026-03-25)
Field: Materials Science — Materials Chemistry

Green Synthesis of N-Doped Carbon Quantum Dots from Chitin Nanohydrogels for Highly Sensitive Fe3+ Detection In order to achieve rapid and qualitative detection of soluble heavy metal ions, nitrogen-doped fluorescent carbon quantum dots (N-CQDs) were synthesized using chitin extracted from shrimp and crab shells as the carbon source. The structural, morphological, and optical properties of the synthesized N-CQDs were systematically characterized using transmission electron microscopy (TEM), field emission scanning electron microscopy (FE-SEM), Fourier transform infrared spectroscopy (FTIR), Raman, X-ray photoelectron spectroscopies (XPS), ultraviolet-visible (UV-Vis) absorption spectroscopy and fluorescence spectroscopy. The resulting N-CQDs exhibited a carbonization yield of 54.46% and a fluorescence quantum yield of 34.33%. Their morphology, structure and optical properties were thoroughly characterized using a range of analytical techniques. The synthesized N-CQDs exhibited excellent fluorescence properties, and remarkable stability. When applied for metal ion detection, the N-CQDs displayed a distinct and selective fluorescence quenching response exclusively toward Fe3+ ions. The detection limit for Fe3+ at room temperature was 4.04 μmol/L. Furthermore, due to the inherent nitrogen present in the acetyl amino groups of chitin, nitrogen doping was achieved without the need for external dopants during the hydrothermal synthesis process. Owing to their high stability, low cost and low toxicity, the N-CQDs synthesized in this study provide a promising fluorescence sensing platform with excellent selectivity for Fe3+ detection, achieved through precise control of surface functional groups. Quantum yield ; Fluorescence ; Detection limit ; Fourier transform infrared spectroscopy ; X-ray photoelectron spectroscopy ; Carbon fibers ; Fluorescence spectroscopy ; Hydrothermal carbonization ; Transmission electron microscopy Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications
Authors: Lanmei Zhou | Hui Song | Tianzhao Xu | Guangli Li | Yiwen Yuan | Chang Liu | Xinghui Liu
Source: International Journal of Nanomedicine (article, 2026-02-01)
Field: Materials Science — Materials Chemistry

Nanozyme-Based Anti-Inflammatory Strategies in Cardiovascular Disease Management: Clinical Prospects and Challenges Cardiovascular disease (CVD) is the leading cause of death and disability worldwide. Research indicates that inflammatory responses and oxidative stress mediated by reactive oxygen species (ROS) are hallmark pathological mechanisms of CVD. Traditional anti-inflammatory drugs, though widely used, have limitations such as lack of targeting, low systemic delivery efficiency, and significant side effects. Nanozymes are a class of nanomaterials with enzyme-like activity, and their breakthrough applications offer new directions for the prevention and treatment of CVD. In the treatment of cardiovascular diseases, nanozymes demonstrate unique advantages: they can achieve local targeted delivery and ROS scavenging, and can also regulate the inflammatory microenvironment through multi-mechanism interventions. However, despite their promising applications, nanozymes still face challenges such as optimizing catalytic selectivity, improving biological targeting efficiency, and verifying long-term safety. This article will review the mechanisms of action of nanozymes in inflammation regulation and summarize their applications in cardiovascular diseases. Disease ; Oxidative stress ; Inflammation ; Reactive oxygen species ; Oxygen delivery ; Inflammatory response ; Clinical Practice Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanoparticles: synthesis and applications
Authors: Yue Li | J. Zhang | Hongbo Zeng | Hao Zhang
Source: Physical Chemistry Chemical Physics (article, 2026-01-01)
Field: Materials Science — Biomaterials

Interactions between calcium ion and functional groups of organic scale inhibitors in aqueous solutions: an <i>ab initio</i> study The anti-scaling performance of organic inhibitors is closely related to the Ca-trapping capacity of functional groups in polymer frameworks. In this study, we performed static density functional theory calculations and <i>ab initio</i> metadynamics simulations to systematically investigate the association behaviors of Ca<sup>2+</sup> with carbonate species (CO<sub>3</sub><sup>2-</sup> and HCO<sub>3</sub><sup>-</sup>) and representative functional groups of organic inhibitors (carboxylate, phosphonate, and sulfonate) in aqueous solutions. By calculating the binding free energies and activation barriers for separating contact ion pairs, we propose a new strategy for predicting the Ca-trapping capacity of organic additives. Simulation results revealed that carboxylate and phosphonate groups possess potential calcium sequestration abilities, while the formation of the calcium-sulfonate pair is almost impossible in aqueous solutions. For the carboxylate group, which possesses a planar structure akin to that of the carbonate species, its presence has less impact on the solvation structure of Ca<sup>2+</sup>. The monodentate and bidentate configurations have similar stabilities for the contact ion pair. However, for the phosphonate and sulfonate groups that possess a trigonal pyramid structure, their association with Ca<sup>2+</sup> disrupts the symmetry of the coordination structure to a greater extent. The monodentate state is clearly favored over the more tightly coordinated bidentate state. Moreover, since CO<sub>3</sub><sup>2-</sup> exhibits the strongest affinity for Ca<sup>2+</sup>, a rising CO<sub>3</sub><sup>2-</sup> concentration at a high pH diminishes the anti-scaling efficiency of all inhibitors. Overall, we offer new insights into the inhibiting effects of organic additives on the initial stage of CaCO<sub>3</sub> formation by analyzing calcium-organic compound interactions. These findings provide theoretical support for the development of more effective scale inhibitors in the industry. Carboxylate ; Phosphonate ; Denticity ; Aqueous solution ; Solvation ; Density functional theory ; Metadynamics ; Sulfonate Calcium Carbonate Crystallization and Inhibition ; Crystallography and molecular interactions ; Molecular Sensors and Ion Detection
Authors: Yanze Wu | George C. Schatz
Source: ArXiv.org (article, 2026-03-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Real-Time Electron-Electron Scattering Dynamics in Plasmonic Nanostructures Electron-electron scattering is one of the most important hot carrier relaxation pathways in plasmonic nanoparticles. Understanding the dynamics of this scattering process and the effects of this on excited state dephasing and relaxation is therefore essential for the design of plasmonic nanostructures, including optical properties and the dynamics of electrons in plasmon-driven catalytic reactions. In this work, we have developed a novel approach that incorporates real-time time-dependent density functional tight-binding (DFTB) simulations with the Lindblad quantum Boltzmann equation (LQBE) based on a screened electron-electron interaction that is determined by the random phase approximation (RPA). This approach enables a self-consistent description of electron-electron scattering effects that occur during and after plasmon excitation in clusters/nanoparticles with hundreds of atoms. With our RT-TDDFTB+LQBE method, we investigate the quasiparticle lifetime as well as population and coherence dynamics in silver, gold and aluminum nanoclusters with sizes between 1.5-2.6 nm. Our results show that the quasiparticle lifetimes and relaxation dynamics are highly energy dependent, becoming much faster at higher energies. For clusters less than 2 nm, quantum effects associated with discrete energy levels can lead to the fluctuating lifetimes and deviation of the dynamics from the typical thermalization process, while for larger nanoparticles, the transition to bulk metallic behavior is found. Decoherence of the initially excited plasmon resonance is observed with a timescale of 10 fs, much faster than population relaxation. For gold, we find that the 5d-band can significantly slow down the relaxation of energetic electrons though Auger scattering, and interband transitions can lead to a secondary decoherence process longer than 50 fs. Plasmon ; Dephasing ; Scattering ; Quasiparticle ; Excited state ; Quantum decoherence ; Population ; Relaxation (psychology) Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Dust and Plasma Wave Phenomena
Authors: Ayomide Adeola Sijuade | Nafiza Anjum | Okenwa Okoli
Source: Emergent Materials (article, 2026-03-01)
Field: Materials Science — Materials Chemistry

Role of NaAsc concentration in modifying the structural stability and electrochemical properties of two-dimensional vanadium carbide MXenes V2CTx exhibits remarkable potential for energy storage applications due to its high conductivity and pseudocapacitive behavior. However, oxidation rapidly degrades the structure and electrochemical characteristics, making them unstable in aqueous and atmospheric conditions. To reduce this occurrence, this study monitors the efficiency of sodium ascorbate (NaAsc) at different concentrations as an antioxidant to prevent the oxidation of V₂CTₓ MXene in both colloidal and film phases, while also proposing the optimal NaAsc concentration. The efficacy of the antioxidant was confirmed through both morphological and electrochemical techniques, including SEM, XRD, zeta potential, XPS, cyclic voltammetry (CV), galvanostatic charge/discharge (GCD), and electrochemical impedance spectroscopy (EIS). The results show that increasing NaAsc concentration maintains structural stability, supports electrochemical performance, and preserves the vanadium oxidation states. The optimal concentration of NaAsc was 200 mg, demonstrating a 66% retention of specific capacitance and energy density. Higher concentrations lead to steric hindrance and reduced ionic accessibility. The protective mechanism was found to be a combination of edge-capping and chemical scavenging of oxidants by ascorbate ions, which helps prevent oxidation without significantly compromising electrochemical performance. MXenes ; Structural stability ; Electrochemistry ; Carbide ; Vanadium ; Vanadium carbide MXene and MAX Phase Materials ; 2D Materials and Applications ; Advancements in Battery Materials
Authors: M. Shaheer Akhtar | Jalwa Anum | Abdul Rehman | Rabia Rabia
Source: Journal of Engineering Science and Technological Trends (article, 2026-03-01)
Field: Materials Science — Materials Chemistry

Green-Synthesized Carbon Quantum Dots for Environmental Monitoring of Heavy Metals: A Critical Review of Mechanisms and Performance The heavy-metal contamination of water bodies is still a crucial environmental issue and a hazard to the ecosystem as well as human health, and incomplete knowledge of how the synthesis of carbon quantum dots (CQD) can regulate the analytical performance of sensing technologies. Despite the benefits of CQDs reported in many studies, systemic linkages between preparation strategy, surface chemistry, photophysical behaviour, and sensing efficiency are yet to be explained well. This review presents a critical argument of the green bottom-up strategies to fabricate CQDs and compares them to the top-down methods in order to understand the way precursor selection, the introduction of heteroatoms, and the control of defects affect quantum yield, emission mechanisms, and environmental friendliness. The special focus is put on the fluorescence modulation mechanisms such as photoinduced electron transfer, Förster/energy transfer, inner filter effects and static versus dynamic quenching and their application in the detection of priority pollutants, including Pb(II), Hg(II), Cu(II), Cr(V) and Fe(III). In addition to publishing literature research, we compare reported detection limits, linear working ranges and selectivity factors to derive general performance patterns. The analysis has shown that controlled surface passivation and functional groups are the final determinants towards sub-micromolar sensitivity and better anti-interference properties. Other issues raised regarding reproducibility, complexity of real-world samples, long-term stability and scalable green production are also addressed. Combining synthesis-structure-property-performance correlations, this review develops empirical design guidelines of the next-generation CQD sensors and explains feasible ways of developing sustainable monitoring and mitigation of heavy-metal pollution in the environment. Carbon quantum dots ; Passivation ; Quantum dot ; Environmental monitoring ; Scalability ; Filter (signal processing) ; Quantum sensor ; Environmental pollution Carbon and Quantum Dots Applications ; Melamine detection and toxicity ; Nanocluster Synthesis and Applications
Authors: Yu‐Qing Liu | Ao Liu | Jian‐Chun Qin | Ying‐Wei Yang
Source: The Chemical Record (article, 2026-02-15)
Field: Chemistry — Inorganic Chemistry

Metal‐Organic Frameworks for Alleviating Environmental Stress in Crops Global climate change and urbanization have intensified environmental stresses on agricultural systems, resulting in reduced crop yields, compromised product quality, and ecological balance. Traditional agricultural management strategies rely heavily on chemical inputs, resulting in resource waste and environmental pollution, while failing to address the complex challenges of modern agriculture. Metal-organic frameworks (MOFs), characterized by their high specific surface area, tunable pore architectures, and remarkable chemical stability, have emerged as promising platforms for mitigating environmental stress in agriculture. This Personal Account comprehensively examines the diverse applications of MOFs in agricultural environmental management, systematically analyzing the different mechanisms of MOFs, including controlled release, adsorption, and photocatalysis. Furthermore, we have elaborated on the application prospects and the main challenges of MOF-based agricultural technologies in multiple aspects, providing essential insights for advancing environmental restoration and sustainable agricultural development. Agriculture ; Environmental stress ; Urbanization ; Sustainability ; Sustainable agriculture ; Resource (disambiguation) ; Sustainable development Metal-Organic Frameworks: Synthesis and Applications ; Polymer-Based Agricultural Enhancements ; Covalent Organic Framework Applications