jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Anthony Rohmer | Yves Lansac | Yun Hee Jang | Patrice Limelette
Source: Journal of Applied Physics (article, 2025-01-02)
Field: Materials Science — Polymers and Plastics

Temperature dependent thermoelectric transport in PEDOT–PSS conducting polymer: The effect of additives We report on both the electrical and thermoelectric transport properties as a function of temperature in poly(3,4-ethylene dioxythiophene) (PEDOT)–poly(styrene sulfonate) conducting polymers for a wide range of dimethyl sulfoxide (DMSO) additives. Whereas an insulating-like electrical behavior is found over the whole temperature range, a metallic-like thermopower is mainly observed. We show that the resistivity appears to be governed by a three-dimensional variable range hopping mechanism due to disordered regions with a decreasing localization temperature T0 and an increasing scaling factor ρ0 as a function of the DMSO ratio. The correlation between T0 and ρ0 demonstrates that they are both controlled by the localization length ξ0, which is strongly enhanced by the DMSO in agreement with the morphological evolution of the PEDOT chains with the additive. On the other hand, the high-T positive metallic-like thermopower seems rather unaffected by the additive in contrast to its low-T counterpart, which appears negative below a characteristic temperature Tswitch. By showing that the latter is closely related to the localization temperature, we propose to ascribe this sign switch to the thermoelectric contribution originating from disordered regions, which competes with the metallic ones due to ordered domains. While still controlled by the localization temperature, this negative contribution appears to be consistent with a phonon-drag component with a scaling behavior as T0T−3. These analyses allow us to discuss the overall temperature dependent thermoelectric properties in a consistent way by considering a heterogeneous structure with both ordered and disordered domains. By relating explicitly the electrical resistivity to the thermopower, our results do not only reconcile these transport coefficients, but they also provide a unified picture of the properties of the conducting polymers. Seebeck coefficient ; Thermoelectric effect ; PEDOT:PSS ; Variable-range hopping ; Materials science ; Atmospheric temperature range ; Conductive polymer ; Electrical resistivity and conductivity ; Condensed matter physics ; Polymer ; Metal ; Styrene ; Chemical physics ; Thermal conduction ; Thermodynamics ; Chemistry ; Composite material ; Physics Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Advanced Sensor and Energy Harvesting Materials
Authors: Rohan Parmar | Raj Kumar Ramamoorthy | Pierre Roblin | Nicolas Ratel‐Ramond | Lise‐Marie Lacroix | Isaac Rodríguez-Ruiz | Sébastien Teychené | Guillaume Viau
Source: Chemistry of Materials (article, 2025-04-22)
Field: Materials Science — Materials Chemistry

Nucleation in Confinement: A Pathway to Size-Controlled Ultrasmall Icosahedral Silver Nanoparticles The size and structural control of ultrasmall metal nanoparticles (NPs) remain a key area of research, as their unique nanoscale properties can significantly impact their utility and applications in industry. Among the different synthesis strategies, the formation of large clusters of metal precursors in solution, which favors a confined nucleation, has been less explored. Here, we report a simple synthesis protocol of ultrasmall silver NPs with an icosahedral structure, a mean diameter of 3 nm, and low polydispersity (down to 6%), through the reduction of AgNO3 by trialkylsilanes in a solution of oleylamine (OY) and hexane. Small- and wide-angle X-ray scattering (SAXS, WAXS) and pair distribution function (PDF) analysis reveal that the Ag NP size and structure remain constant regardless of Ag and reducing agent concentrations or temperatures up to 120 °C. The lack of correlation between the final NP size and the initial Ag concentration, temperature, and reaction rate, despite variations spanning 2 orders of magnitude, does not align with a classical nucleation/growth mechanism of isolated monomers in solution. SAXS analysis of the precursor solutions revealed the presence of {OY–Ag(I)–NO3}n clusters, which interact repulsively in solution. The final Ag particle size is closely tied to the size of the Ag(I) clusters. This suggests that size control is governed by a nucleation process involving Ag atoms within the clusters. The separation of nucleation and growth appears to be achievable through nucleation confined within the repulsively interacting {OY–Ag(I)–NO3}n clusters. Only two factors have been found to decrease the mean NP size: increasing the OY concentration or substituting AgNO3 with silver trifluoro-sulfonate or trifluoro-acetate, which reduces the mean size, in agreement with smaller initial Ag(I) clusters. The advantage of this synthesis route is the very high concentration of metals that can be achieved without degrading the morphological and structural quality of the final particles. Icosahedral symmetry ; Nucleation ; Nanoparticle ; Materials science ; Nanotechnology ; Chemical physics ; Crystallography ; Chemical engineering ; Chemistry ; Physics ; Thermodynamics Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Blaž Tomc | Marjan Bele | Matic Plut | Mitja Kostelec | Stefan Popović | Mohammed Azeezulla Nazrulla | Francisco Ruiz‐Zepeda | Adam Elbataioui | Lidija D. Rafailović | Yasmin Bastos Pissolitto | Francisco Trivinho‐Strixino | Wojciech J. Stępniowski | Luka Suhadolnik | Nejc Hodnik
Source: ChemRxiv (preprint, 2025-06-27)
Field: Materials Science — Surfaces, Coatings and Films

Recognizing the Universality of Copper Reconstruction via Dissolution–Redeposition at the Onset of CO₂ Reduction The electrochemical CO₂ reduction (ECO₂R) on copper (Cu) remains one of the most promising pathways to convert CO₂ into value-added products. However, it suffers from severe restructuring, resulting in the unknown structural identity of the ECO₂R active catalyst. Here, we show that dissolution–redeposition is the universal early-stage restructuring mechanism in ECO₂R, occurring across all the tested Cu morphologies, including foils, nanoparticles, oxide-derived films, and gas diffusion electrodes. Using identical location scanning electron microscopy, we directly visualize and confirm that this transformation begins before any significant faradaic current, reshaping catalyst morphology and complicating structure–activity interpretations. Our findings demonstrate that all the Cu catalysts act as precursors to their true, in situ-formed active phase, generated through the reduction of Cu oxides and electrolyte-driven dissolution-redeposition, resulting in self-reconstruction. Recognizing the universality of this transformation is essential for accurate mechanistic understanding and the rational design of future Cu-based ECO2R catalysts. Universality (dynamical systems) ; Dissolution ; Copper ; Reduction (mathematics) ; Materials science ; Mathematics ; Chemistry ; Metallurgy ; Physics ; Physical chemistry ; Geometry ; Condensed matter physics Electron and X-Ray Spectroscopy Techniques ; Catalytic Processes in Materials Science ; Metal Extraction and Bioleaching
Authors: Martina Asti Rahayu
Source: Helium Journal of Science and Applied Chemistry (article, 2025-12-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Silver Nanoparticles in Point-of-Care Diagnostics: Enhancing Sensitivity, Selectivity, and Future Prospects Silver nanoparticles (AgNPs) have emerged as indispensable nanomaterials for point-of-care (POC) medical diagnostics, due to their unique optical, electrical, and chemical properties that enhance sensor sensitivity, selectivity, and stability. This review systematically discusses the fundamental physicochemical characteristics of AgNPs, with emphasis on surface plasmon resonance (SPR) and its role in signal amplification in techniques such as surface-enhanced Raman spectroscopy (SERS), electrochemical biosensors, and immunosensors. Special attention is given to how synthesis strategies, including chemical, physical, and green, affect nanoparticle uniformity, biocompatibility, and functionalization potential. The review also compares surface modification approaches, including polymer coatings for stability, aptamer/antibody conjugation for specificity, and core–shell architectures for fluorescence enhancement, highlighting their impact on biomarker detection in complex biological matrices. By critically analyzing current challenges such as aggregation, oxidation, and nonspecific binding, the paper synthesizes recent advances in antifouling strategies, scalable production, and integration of AgNPs into portable and wearable diagnostic platforms. Unlike previous reviews, this work consolidates developments across synthesis, surface chemistry, and device engineering, and provides a forward-looking perspective on multiparametric and theragnostic applications. Overall, the paper underlines the importance of multidisciplinary collaboration to accelerate the translation of AgNPs-based sensors into clinically viable POC technologies for personalized healthcare and early disease detection. Surface plasmon resonance ; Surface modification ; Silver nanoparticle ; Surface-enhanced Raman spectroscopy ; Wearable computer ; Nanomaterials ; Multidisciplinary approach Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Pavel Padnya | Ilona Svintsova | Igor Shiabiev | Dmitry Pysin | Olga Mostovaya | B. A. Ranishenka | Alesia Stanavaya | Viktar Abashkin | Dzmitry Shcharbin | Anastasia Nazarova | Ivan Stoikov
Source: Chimica Techno Acta (article, 2025-12-10)
Field: Materials Science — Polymers and Plastics

PAMAM-calix-dendrimers as carriers for 5-fluorouracil: complexation, aggregation, and <i>in vitro</i> antitumor activity Despite a number of serious challenges and limitations in clinical use, drug therapy is considered one of the most common approaches to treating cancer. However, many types of cancer become resistant to antitumor drugs. Modern supramolecular chemistry provides a variety of compounds and materials that can be used to develop targeted drug delivery approaches, thereby enhancing therapeutic efficacy. Dendrimers are one example of such materials. This study presents an approach to creating supramolecular systems based on poly(amidoamine) dendrimers with a thiacalix[4]arene core (PAMAM-calix-dendrimers), capable of binding and delivering 5-fluorouracil (5-Fu). Fluorescence spectroscopy has demonstrated the good binding of 5-Fu by G1–G3 PAMAM-calix-dendrimers (logKa = 3.15–3.62) regardless of the macrocyclic core conformation. Self-assembly of the PAMAM-calix-dendrimers/5-Fu supramolecular systems was studied by dynamic light scattering and transmission electron microscopy. Loading and release of 5-Fu were evaluated by UV-Vis spectroscopy. The encapsulation efficiency and loading capacity increased slightly in the following order: G3-cone G3-paco G3-alt. For all dendrimers studied, 95% release of 5-Fu was observed within 4 h. An in vitro HeLa tumor cell model showed a positive trend (up to 20%) toward overcoming resistance to 5-Fu chemotherapy when G3-alt is used. These results provide proof of concept for using macrocyclic dendrimers to create anticancer drug delivery systems. Dendrimer ; Supramolecular chemistry ; HeLa ; Drug delivery ; In vitro ; Drug ; Cancer therapy ; Dynamic light scattering ; Targeted drug delivery Dendrimers and Hyperbranched Polymers ; Supramolecular Chemistry and Complexes ; Nanoparticle-Based Drug Delivery
Authors: Nan Qiu | Hao Tan | Dany Pechalrieu | Daniel Abegg | Deepanshu Fnu | Poulami Mukherjee | Ángel M. Gómez | Osvaldo Gutiérrez | David C. Powers | Alexander Adibekian
Source: ChemRxiv (preprint, 2025-01-15)
Field: Chemistry — Organic Chemistry

Proteome-wide Covalent Targeting of Acidic Residues with Tunable N-Aryl Aziridines Carboxylate side chains in aspartic and glutamic acids play critical roles in protein structure and function due to their polarity and negative charge. These acidic residues, which are abundant in high-value drug targets, represent attractive yet underexplored hotspots for covalent inhibitor discovery. In this study, we introduce N-aryl aziridines as a systematically tunable, chemoselective scaffold for covalent targeting of carboxylates across the proteome. Using a library of N-pyridinium aziridine-based fragments combined with chemoproteomics-enabled target deconvolution, we identified lead hits for aspartates and glutamates in proteins such as mitochondrial carrier homolog 2 (MTCH2), RUN and FYVE domain-containing protein 1 (RUFY1), and delta(24)-sterol reductase (DHCR24). Modular build-and-couple synthetic logic enabled fragment evolution via Ni-catalyzed cross-coupling to access N-aryl aziridines with enhanced affinities for MTCH2 and RUFY1. Notably, N-aryl aziridine 5b selectively modified RUFY1 at E502, disrupting its interactions within the endosomal trafficking network and impairing receptor recycling. This work establishes N-aryl aziridines as versatile carboxylate-targeting covalent inhibitor scaffolds, broadening the scope of covalent ligand discovery. Aryl ; Covalent bond ; Chemistry ; Proteome ; Combinatorial chemistry ; Biochemistry ; Organic chemistry Click Chemistry and Applications ; Synthesis and Catalytic Reactions ; Chemical Synthesis and Analysis
Authors: Milad Sabzehparvar | Fatemeh Kiani | G. Martinez | Omer Can Karaman | Victor Boureau | Lucie Navratilova | Giulia Tagliabue
Source: ArXiv.org (preprint, 2025-04-28)
Field: Chemistry — Electrochemistry

Thin-wall Single-crystal Gold Nanoelectrodes towards Advanced Chemical Probing and Imaging Thin-wall metal ultramicro- and nanoelectrodes (UMEs/NEs), especially gold NEs, are indispensable for high-resolution electrochemical microscopy, biosensing, and fundamental research. However, their damage susceptibility and the lack of scalable fabrication methods hinder broader adoption. We present a versatile wet-chemical approach for high-throughput fabrication of thin-wall Au NEs/UMEs and multifunctional NEs with ~80% reproducibility. This method is based on a unique template-assisted 1D growth of single-crystalline Au in borosilicate nanopipettes followed by electrochemical contacting with tungsten microwires, and focused ion beam milling, ensuring precise control over NEs dimensions. Adaptable to various metals and integrable in multifunctional probes, the method facilitates batch production of high-quality NEs with standardized electrical connections. Structural and electrochemical characterization reveals a twinned single-crystalline Au core, a seamless Au/glass interface, and highly stable electrochemical performance. Notably, smaller electrodes exhibit higher current densities, enhancing chemical detection sensitivity. Specifically, we demonstrate outstanding spatial (&lt; 200 nm) and current (&lt; 1 pA) resolutions, low limit of detection (~11.0 μM) and high stability (7 h) in scanning photoelectrochemical microscopy (photo-SECM), by detecting photo-oxidation reaction on atomically smooth Au micro-flakes. We also demonstrate growth in double-barrel pipettes for SECM/SICM probes as well as Pt NEs. Overall, this scalable method addresses longstanding challenges in NEs, paving the way for advanced electrochemical and spectro-electrochemical microscopy, including SERS/TERS integration. With single-crystalline surfaces, these electrodes open new frontiers in catalysis, interfacial electrochemistry, biosensing, and molecular-scale investigations. Fabrication ; Electrode ; Electrochemistry ; Characterization (materials science) ; Nanoscopic scale ; Nanolithography ; Focused ion beam ; Tungsten Electrochemical Analysis and Applications ; Advanced biosensing and bioanalysis techniques ; Nanoporous metals and alloys
Authors: Ai-Mei Zhou | Ruihao Bi | Zhenghan Zhang | Luming Yang | Xiaogeng Tian | Denan Li | Wang, Yingchao | Mingshu Tan | Weibin Ni | Hu Sun | Jinkun Guo | Miao, Xiaohe | Xinxing Zhao | Zhifu Shi | Tong Wei | Zhitao Zhang | Feng, Jiandong | Jin‐Hu Dou | Feng Jin | Shi Liu | Mircea Dincă | Tijana Rajh | Jian Li | Wenjie Dou | Lei Sun
Source: ArXiv.org (preprint, 2025-06-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tunable spin-phonon polarons in a chiral molecular qubit framework Chiral structures that produce asymmetric spin-phonon coupling can theoretically generate spin-phonon polarons -- quasiparticles exhibiting non-degenerate spin states with phonon displacements. These quasiparticles are speculated to be the origin of chirality-induced spin selectivity and presumably can display exotic dynamic behaviors. However, direct experimental evidence of spin-phonon polarons has been lacking. Using a chiral molecular qubit framework embedding stable semiquinone-like radicals, we report spin dynamic signatures that indicate the formation of spin-phonon polarons for the first time. Our non-adiabatic model reveals that these quasiparticles introduce an active spin relaxation channel when polaron reorganization energy approaches Zeeman splitting. This new channel manifests itself as anomalous, temperature-independent spin relaxation, which can be suppressed by high magnetic fields or pore-filling solvents (e.g. CH2Cl2, CS2). Such field- and guest-tunable relaxation is unattainable in conventional spin systems. Harnessing this mechanism could boost repetition rates in spin-based quantum information technologies without compromising coherence or quantum sensing performance. Polaron ; Quasiparticle ; Zeeman effect ; Qubit ; Coherence (philosophical gambling strategy) ; Spin (aerodynamics) ; Relaxation (psychology) ; Coherence time Magnetism in coordination complexes ; Synthesis and Properties of Aromatic Compounds ; Organic and Molecular Conductors Research
Authors: Scott G. Stewart | Morgan John | Michael J. Nutt | Josephine Offer | Jeremy Duczynski | Ken Yamazaki | Tomoya Miura | Stephen A. Moggach | George A. Koutsantonis | Reto Dorta
Source: ChemRxiv (preprint, 2025-02-19)
Field: Chemistry — Organic Chemistry

Efficient nickel precatalysts for Suzuki-Miyaura cross-coupling of aryl chlorides and arylboronic acids under mild conditions The synthesis and catalytic properties of Ni(II) complexes, with the general formula Ni(NHC)[P(OR)3](Ar)Cl is described. These complexes are air-stable and extremely effective precatalysts in the Suzuki-Miyaura cross-coupling reaction. The reaction protocols described allow for the cross-coupling of aryl chlorides and arylboronic acids, employing low catalyt-ic loading, to deliver a large variety of functionalized biaryl compounds. For the coupling of aryl chlorides with N-heterocyclic boronic acids, TBAF was used as an additive to afford aryl-N-heterocyclic products. Overall, these cross-coupling protocols operate at room or mild temperatures and can be applied to a variety of electronically and sterically differentiated coupling partners. Fundamental insights into the mechanism of this reaction, including the proposed for-mation of the catalytically active Ni(NHC)[P(Oi-Pr)3] and resting state species are also reported. Aryl ; Nickel ; Chemistry ; Catalysis ; Coupling (piping) ; Organic chemistry ; Combinatorial chemistry ; Materials science ; Metallurgy Catalytic Cross-Coupling Reactions
Authors: Jorge Luis Vazquez‐Arce | Dong‐Ho Shin | Shuyue Yao | Shiyang He | Kornelius Nielsch | Amin Bahrami
Source: Advanced Energy Materials (article, 2025-12-12)
Field: Materials Science — Materials Chemistry

Advances in Thermoelectric Thin Films Grown by Atomic Layer Deposition: A Critical Review of Performance and Challenges ABSTRACT This review critically examines recent progress in thermoelectric thin films synthesized by atomic layer deposition (ALD), with emphasis on their transport properties, growth strategies, and challenges. Chalcogenide thin films are discussed as the most direct analogs of conventional bulk thermoelectric materials, where ALD enables precise tuning of thickness, crystallinity, and carrier concentration, allowing comparative evaluation against conventional thin film deposition methods. Doped oxides and ternary oxides, particularly ZnO‐based systems with Al, Ga, or transition‐metal dopants, are highlighted as another important class, combining high‐temperature stability with tunable electronic transport, albeit with lower power factors than chalcogenides. Recent advances in molecular layer deposition have allowed the implementation of ALD/MLD multilayers and superlattices, showing how interface engineering and nanoscale modulation of potential barriers can influence carrier scattering and phonon transport. In parallel, we review precursor chemistry, deposition temperature windows, and process limitations, including environmental and safety considerations, to provide practical guidance for reproducibility and scalability. A comparative analysis with results from other deposition methods underlines that while ALD does not intrinsically outperform other deposition techniques, it offers complementary advantages in conformality and sub‐nanometer composition control, making it a powerful option for complex device architectures. Altogether, the review situates ALD‐grown thin films within the broader thermoelectric landscape, highlighting both their potential and the critical bottlenecks that remain. Atomic layer deposition ; Thin film ; Chalcogenide ; Thermoelectric effect ; Deposition (geology) ; Thermoelectric materials ; Nanoscopic scale Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Chemical and Physical Properties of Materials
Authors: Roshan Shrestha | Riccardo Alessandri | Martin Vögele | Cécile Hilpert | Paulo C. T. Souza | ‪Siewert J. Marrink | Luca Monticelli
Source: ChemRxiv (preprint, 2025-06-02)
Field: Materials Science — Materials Chemistry

Martini 3 coarse-grained models for carbon nanomaterials The Martini model is a coarse-grained force field allowing simulations of biomolecular systems as well as a range of materials, including different types of nanomaterials of technological interest. Recently, a new version of the force field (version 3) has been released, that includes new parameters for lipids, proteins, carbohydrates, and a number of small molecules, but not yet carbon nanomaterials. Here, we present new Martini models for three major types of carbon nanomaterials: fullerene, carbon nanotubes, and graphene. The new models were parameterized within the Martini 3 framework, and reproduce semi-quantitatively a range of properties for each material. In particular, the model of fullerene yields excellent solid-state properties and good properties in solution, including correct trends in partitioning between different solvents and realistic translocation across lipid membranes. The models of carbon nanotubes reproduce the atomistic behavior of nanotube porins spanning lipid bilayers. The model of graphene reproduces structural and elastic properties, as well as trends in experimental adsorption enthalpies of organic molecules. All new models can be used in large-scale simulations to study the interaction with the wide variety of molecules already available in the Martini 3 force field, including biomolecular and synthetic systems. Nanomaterials ; Carbon fibers ; Environmental science ; Materials science ; Nanotechnology ; Composite material ; Composite number Graphene research and applications ; Carbon Nanotubes in Composites ; Fiber-reinforced polymer composites