jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: M. L. Calzada | Íñigo Bretos | Ricardo Jiménez | J. Ricote | R. Sirera | Miguel Algueró | Adriana Barreto | Yadira Andrea Rivas | María Echániz-Cintora
Source: ACS Applied Energy Materials (article, 2025-02-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Solution-Deposited Ferroelectric BiFeO<sub>3</sub> Perovskite-Based Films: A Spotlight on Their Manifold Applications in Emerging Technologies The advancement of smart materials is crucial for addressing the cross-cutting challenges of contemporary society. These materials are expected to help raise living standards through the expansion of smart cities, efficient management of natural resources, pollution control, and improvements in social welfare. Consequently, the multifunctionality of ferroelectric oxides makes them ideal candidates for meeting these demands. Among ferroelectric oxide materials, bismuth ferrite (BiFeO<sub>3</sub>) stands out as a multiferroic compound with ferroelectric, ferroelastic, and antiferromagnetic properties at room temperature. It also has one of the lowest bandgaps among ferroelectrics, making it a photoferroelectric compound with both photovoltaic and photocatalytic properties. These responses can be fine-tuned by partially substituting Fe<sup>3+</sup> ions with selected cations or by creating solid solutions between BiFeO<sub>3</sub> and other ferroelectric perovskites. BiFeO<sub>3</sub>-based thin-film materials are regarded as ideal for harnessing the diverse properties of BiFeO<sub>3</sub> in emerging technologies. Chemical solution deposition methods facilitate the design of crystallization pathways for metal oxides, such as BiFeO<sub>3</sub> thin films, making them essential for developing low-temperature strategies that offer benefits ranging from reduced environmental impact to lower manufacturing costs. A greater challenge lies in preparing BiFeO<sub>3</sub> films at temperatures compatible with their direct integration into flexible systems using polymeric substrates. This spotlight article highlights, through examples from our group's research over the past decade, the various applications of BiFeO<sub>3</sub>-based perovskite thin films in emerging technologies. Interest is not only in devices based on rigid single-crystal substrates, like silicon, but also in those using flexible polymer substrates. Here, we discuss the promising opportunities of using low-cost, high-throughput solution deposition methods for producing multifunctional BiFeO<sub>3</sub>-based perovskite films for future applications. Perovskite (structure) ; Ferroelectricity ; Materials science ; Manifold (fluid mechanics) ; Nanotechnology ; Chemical engineering ; Engineering physics ; Optoelectronics ; Crystallography ; Chemistry ; Dielectric ; Physics ; Engineering ; Mechanical engineering Multiferroics and related materials ; Ferroelectric and Piezoelectric Materials ; Dielectric properties of ceramics
Authors: Minchao Liu | Zirui Lv | Peng Yao | Yufang Kou | Tiancong Zhao | Hongyue Yu | Jia Jia | Lifei Gao | Cheng Shang | Fan Zhang | Dongyuan Zhao | Xiaomin Li
Source: Angewandte Chemie International Edition (article, 2025-01-22)
Field: Chemistry — Inorganic Chemistry

Unlocking Advanced Architectures of Single‐Crystal Metal–Organic Frameworks The synthesis of metal-organic frameworks (MOFs) with diverse geometries has captivated considerable interest due to their manifestation of novel and extraordinary properties. While much progress has been made in shaping regular polyhedral single-crystal MOFs, the creation of more complex, topologically intricate nanostructures remains a largely unexplored frontier. Here, we present a refined site-specific anisotropic assembly and etching co-mediation approach to fabricate a series of hierarchical MOF nanohybrids and single-crystal MOFs. This approach yields ZIF-8&mSiO<sub>2</sub> nanohybrids with diverse topologies, alongside derived single-crystal MOF nanoparticles exhibiting intricate morphologies such as hexapods, nested nanocages, and octopods. Our method involves the selective growth of six mSiO<sub>2</sub> nanoplates on the {100} facets of ZIF-8 nanocubes, forming the cubic-shaped ZIF-8&mSiO<sub>2</sub> nanohybrids, with the concurrent etching of the {110} facets of initial ZIF-8 nanocubes. By fine-tuning this balance between the growth and etching, we achieved precise morphological control, transforming cubic nanohybrids into intricate hexapods nanohybrids. Additionally, secondary epitaxial growth of homo- or hetero-MOFs on these hybrids led to ZIF-8&mSiO<sub>2</sub>&MOF composites with six mSiO<sub>2</sub> inlays. Finally, selective alkaline etching of the mSiO<sub>2</sub> compartments result in single-crystal MOF nanoparticles with unprecedented and sophisticated morphologies, such as hexapods, nested nanocages, octopods. This work advances the field of MOF nanostructure design, opening new avenues for the development of sophisticated, multifunctional materials. Nanocages ; Materials science ; Nanotechnology ; Metal-organic framework ; Etching (microfabrication) ; Nanostructure ; Crystal growth ; Single crystal ; Nanoparticle ; Chemistry ; Crystallography ; Layer (electronics) ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Magnesium Oxide Properties and Applications ; X-ray Diffraction in Crystallography
Authors: Tianhao Zhu | Bohui Lyu | Peiyue Wu | Chenyi Fang | Guangcheng Wang | Guangtai Zheng | Zhaoqiang Zhang | Sui Zhang
Source: Advanced Functional Materials (article, 2025-04-08)
Field: Materials Science — Materials Chemistry

A Responsive 3D Covalent Organic Framework Membrane with Tunable Pore Sizes for Molecular Sieving Abstract 3D covalent organic framework (3D COF) membranes with sub‐nanometer pore sizes and continuous channels offer a promising route for efficient molecular sieving. Nevertheless, fine‐tuning the pore sizes of dense COF membranes, especially those based on identical monomer compositions, presents a significant challenge. Herein, an effective and facile interfacial reaction strategy is developed to fabricate 3D COF 320 membranes with variable pore sizes. By simply changing composition of dual acids, both the framework structure and the membrane assembly process are regulated, enabling effective control over pore sizes and membrane thicknesses. The membranes exhibited high solvent permeance and could efficiently separate molecules with similar molecular weights. Moreover, further investigations revealed that the as‐prepared membranes are solvent‐responsive, enlarging their intrinsic pore sizes when exposed to methanol. By varying the ratio of water to methanol, the membrane could facilitate the graded molecular sieving of complex dye mixtures, achieving solute‐solute separation. Materials science ; Covalent bond ; Membrane ; Covalent organic framework ; Nanotechnology ; Chemical engineering ; Metal-organic framework ; Porosity ; Organic chemistry ; Composite material ; Adsorption Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Radioactive element chemistry and processing
Authors: Malte Grunert | Max Großmann | Jonas Hänseroth | Aaron Flötotto | Jules Oumard | Johannes Laurenz Wolf | Erich Runge | Christian Dreßler
Source: The Journal of Physical Chemistry C (article, 2025-05-14)
Field: Materials Science — Materials Chemistry

Modeling Complex Proton Transport Phenomena─Exploring the Limits of Fine-Tuning and Transferability of Foundational Machine-Learned Force Fields The solid acids CsH<sub>2</sub>PO<sub>4</sub> and Cs<sub>7</sub>(H<sub>4</sub>PO<sub>4</sub>)-(H<sub>2</sub>PO<sub>4</sub>)<sub>8</sub> pose significant challenges for the simulation of proton transport phenomena. In this work, we use the recently developed machine-learned force field (MLFF) MACE to model the proton dynamics on nanosecond time scales for these systems and compare its performance with long-term ab initio molecular dynamics (AIMD) simulations. The MACE-MP-0 foundation model shows remarkable performance for all observables derived from molecular dynamics (MD) simulations, but minor quantitative discrepancies remain compared to the AIMD reference data. However, we show that minimal fine-tuningfitting to as little as 1 ps of AIMD dataleads to full quantitative agreement between the radial distribution functions of MACE force field and AIMD simulations. In addition, we show that traditional long-term AIMD simulations fail to capture the correct qualitative trends in diffusion coefficients and activation energies for these solid acids due to the limited accessible time scale. In contrast, accurate and convergent diffusion coefficients can be reliably obtained through multinanosecond long MD simulations using machine-learned force fields. The obtained qualitative and quantitative behavior of the converged diffusion coefficients and activation energies now matches the experimental trends for both solid acids, in contrast to previous AIMD simulations that yielded a qualitatively wrong picture. Transferability ; Computer science ; Proton ; Field (mathematics) ; Physics ; Machine learning ; Nuclear physics ; Mathematics Machine Learning in Materials Science ; Nuclear Materials and Properties ; Fuel Cells and Related Materials
Authors: Roshini Arulraj | Shilpi Sengupta | Manab Kundu
Source: Chemical Engineering Journal (article, 2025-02-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ni-Co-A (A= O, S, P) nanosheets for all-solid-state hybrid supercapacitors: Anion substitution unlocks high energy and power density • Phosphorus-substituted Ni/Co nanosheets (NCP) exhibit superior electrochemical performance. • NCP nanosheets achieved 1446C g −1 at 20 A g −1 with a cycle stability of 90.54 % at 40 A g −1 after 10,000 cycles. • NCP-based hybrid supercapacitors operate at 1.7 V with a specific capacity of 256.4C g −1 at 2 A g −1 . • The NCP HSCs deliver 121.8 Wh kg −1 at a power density of 3.414 kW kg −1 . • This work establishes NCP electrodes as a highly effective solution for high-power applications. The global shift toward sustainable energy solutions drives the need for advanced energy storage technologies. This study investigates Ni/Co-based nanosheets with anion substitution (A = O, S, P) as high-performance electrode materials for hybrid supercapacitors (HSCs). We significantly enhanced the electrochemical properties by fine-tuning the electrode materials through substituting anions, offering a promising alternative to traditional battery-type materials. Phosphorus-substituted Ni/Co nanosheets (NCP) exhibit remarkable electrical conductivity, high redox activity, and structural stability due to their synergistic bimetallic composition and optimized nanosheet morphology. These electrodes, when integrated into all-solid-state hybrid supercapacitors, demonstrated outstanding performance with an extended working voltage of 1.7 V, a specific capacity of 256.4C g −1 at 2 A/g, and energy and power densities of 121.8 Wh kg −1 and 3.414 kW kg −1 , respectively. The NCP-based HSCs also displayed excellent long-term cycling stability and charge/discharge characteristics, even at high current densities. These results highlight the transformative potential of NCP nanosheets for next-generation energy storage systems, paving the way for efficient and sustainable solutions in high-power and energy-intensive applications. Supercapacitor ; Substitution (logic) ; Energy density ; Ion ; Power density ; Solid-state ; Power (physics) ; Materials science ; Energy (signal processing) ; Chemical engineering ; Chemistry ; Physical chemistry ; Engineering physics ; Electrode ; Organic chemistry ; Physics ; Engineering ; Electrochemistry ; Computer science ; Thermodynamics Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Electrocatalysts for Energy Conversion
Authors: Ferran Esteve | J.‐L. Schmitt | Sergii Kolodych | Oleksandr Koniev | Jean‐Maríe Lehn
Source: Journal of the American Chemical Society (article, 2025-01-02)
Field: Chemistry — Organic Chemistry

Selective Protein (Post-)modifications through Dynamic Covalent Chemistry: Self-activated S<sub>N</sub>Ar Reactions S<sub>N</sub>Ar reactions were remarkably accelerated using a pretargeting and activating unit based on dynamic covalent chemistry (DCvC). A Cys attack at the C-F bond on the aromatic ring of salicylaldehyde derivatives was only observed upon iminium formation with a neighboring Lys residue of model small peptides. Such self-activation was ascribed to the stronger electron-withdrawing capability of the iminium bond with respect to that of the parent aldehyde that stabilized the transition state of the reaction, together with the higher preorganization of the reactive groups in the cationic aldiminium species. This approach was further applied for the functionalization of two antibodies. In both cases, the presence of the aldehyde group in close proximity to the reactive C-F bond resulted in a noteworthy increase in bioconjugation yields, with excellent chemo-selectivity. Whereas the modification of an IgG1 antibody led to stochastic product distributions, microenvironment selectivity was noted when employing IgG4, in line with the lower number of Lys residues in the hinge region of the latter. Additionally, the postfunctionalization of the modified antibodies was attained through the dynamic covalent exchange of the tethered iminium derivative with hydrazides, representing an unprecedented "tag and modify" selective bioconjugation strategy based on DCvC. Chemistry ; Bioconjugation ; Iminium ; Covalent bond ; Aldehyde ; Salicylaldehyde ; Residue (chemistry) ; Combinatorial chemistry ; Selectivity ; Stereochemistry ; Organic chemistry ; Schiff base ; Catalysis Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Monoclonal and Polyclonal Antibodies Research
Authors: Monnaya Chalermnon | Sophie R. Thomas | Jia Min Chin | Michael R. Reithofer
Source: Inorganic Chemistry Frontiers (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Rational design of metal–organic frameworks (MOFs) as hosts for nanoparticles in catalytic applications: concepts, strategies, and emerging trends Metal-organic frameworks (MOFs) are a versatile class of porous coordination materials that have found widespread application in various fields, particularly as heterogeneous catalysts. Due to the modular nature and molecular tunability of the metal node-linker coordination in MOFs, they are considered competent hosts for secondary materials in their extensive pore channels. Modifications of the metal nodes or ligand functionalisation in MOFs can improve the anchoring ability of nanoparticles, effectively enhance the nanoparticles' stability, and mitigate the inherent nature of nanoparticles to aggregate. In this review, the synthetic strategies ("ship-in bottle", "bottle-around-ship", and one-pot) and novel characterisation techniques of nanoparticle-MOF (NP-MOF) composites are discussed in detail. The precise determination of nanoparticle-MOF coordination is crucial to shed light on the structure-activity relationships of the catalytic composites. Recognising the synergistic properties of MOFs and metallic nanoparticles, we also explore recent advancements in NP-MOF composites with a special focus on zirconium-based MOFs for catalytic applications within the last five years. Therefore, we aim to aid the reader in evaluating the up-to-date and state-of-the-art advancements concerning the chemistry of nanoparticles and MOFs as catalysts, acting as a path for future learning and optimisations. Metal-organic framework ; Rational design ; Nanotechnology ; Catalysis ; Modular design ; Materials science ; Nanoparticle ; Chemistry ; Computer science ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Machine Learning in Materials Science
Authors: Víctor Durán-Egido | Daniel García‐Giménez | Juan Carlos Martínez-López | Laura Pérez-Vidal | Javier Carretero‐González
Source: Polymers (review, 2025-07-15)
Field: Materials Science — Materials Chemistry

Metal–Organic Frameworks as Fillers in Porous Organic Polymer-Based Hybrid Materials: Innovations in Composition, Processing, and Applications Hybrid materials based on porous organic polymers (POPs) and metal-organic frameworks (MOFs) are increasing attention for advanced separation processes due to the possibility to combine their properties. POPs provide high surface areas, chemical stability, and tunable porosity, while MOFs contribute a high variety of defined crystalline structures and enhanced separation characteristics. The combination (or hybridization) with PIMs gives rise to mixed-matrix membranes (MMMs) with improved permeability, selectivity, and long-term stability. However, interfacial compatibility remains a key limitation, often addressed through polymer functionalization or controlled dispersion of the MOF phase. MOF/COF hybrids are more used as biochemical sensors with elevated sensitivity, catalytic applications, and wastewater remediation. They are also very well known in the gas sorption and separation field, due to their tunable porosity and high electrical conductivity, which also makes them feasible for energy storage applications. Last but not less important, hybrids with other POPs, such as hyper-crosslinked polymers (HCPs), covalent triazine frameworks (CTFs), or conjugated microporous polymers (CMPs), offer enhanced functionality. MOF/HCP hybrids combine ease of synthesis and chemical robustness with tunable porosity. MOF/CTF hybrids provide superior thermal and chemical stability under harsh conditions, while MOF/CMP hybrids introduce π-conjugation for enhanced conductivity and photocatalytic activity. These and other findings confirm the potential of MOF-POP hybrids as next-generation materials for gas separation and carbon capture applications. Materials science ; Polymer ; Porosity ; Metal-organic framework ; Chemical engineering ; Gas separation ; Surface modification ; Thermal stability ; Hybrid material ; Membrane ; Porous medium ; Chemical stability ; Nanotechnology ; Sorption ; Organic chemistry ; Adsorption ; Composite material ; Chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport
Authors: Kailin Yin | Ji Zhang | Deng Pan | Shuhan Chen | Chen Song | Yufeng Shi | Genping Huang | Dongbing Zhao
Source: Nature Communications (article, 2025-01-18)
Field: Chemistry — Organic Chemistry

Enantioselective construction of silicon-stereogenic vinylsilanes from simple alkenes The diverse utility of acyclic vinylsilanes has driven the interest in the synthesis of enantioenriched vinylsilanes bearing a Si-stereogenic center. However, the predominant approaches for catalytic asymmetric generation of Si-stereogenic vinylsilanes have mainly relied on transition metal-catalyzed reactions of alkynes with different silicon sources. Here we successfully realize the enantioselective synthesis of linear silicon-stereogenic vinylsilanes with good yields and enantiomeric ratios from simple alkenes under rhodium catalysis. The significance of this transformation lies in its ability to achieve regioconvergent and enantioconvergent conversion, efficiently transforming petroleum-derived isomeric mixtures of olefin feedstocks into a single regio- and stereoisomer product. The practicality of this method is further exemplified by the diverse downstream transformations of these enantioenriched silicon-stereogenic vinylsilanes leveraging the olefin functionality and the leaving group nature of the aryl substituent on silicon as well as the development of chiral π-conjugated double bond systems. Stereocenter ; Enantioselective synthesis ; Simple (philosophy) ; Silicon ; Biology ; Chemistry ; Organic chemistry ; Catalysis ; Philosophy Asymmetric Synthesis and Catalysis ; Organoboron and organosilicon chemistry ; Synthetic Organic Chemistry Methods
Authors: Anna Zakrzewska | Paweł Nakielski | Yen Bach Truong | Chiara Gualandi | Cecilia Velino | Seyed Shahrooz Zargarian | Massimiliano Lanzi | Alicja Kosik‐Kozioł | Julia Król | Filippo Pierini
Source: Wiley Interdisciplinary Reviews Nanomedicine and Nanobiotechnology (review, 2025-05-01)
Field: Materials Science — Biomaterials

“Green” Cross‐Linking of Poly(Vinyl Alcohol)‐Based Nanostructured Biomaterials: From Eco‐Friendly Approaches to Practical Applications Recently, a growing need for sustainable materials in various industries, especially biomedical, environmental, and packaging applications, has been observed. Poly(vinyl alcohol) (PVA) is a versatile and widely used polymer, valued for its biocompatibility, water solubility, and easy processing, e.g., forming nanofibers via electrospinning. As a result of cross-linking, PVA turns into a three-dimensional structure-hydrogel with unusual sorption properties and mimicry of biological tissues. However, traditional cross-linking methods often involve toxic chemicals and harsh conditions, which can limit its eco-friendly potential and raise concerns about environmental impact. "Green" cross-linking approaches, such as the use of natural cross-linkers, freeze-thawing, enzymatic processes, irradiation, heat treatment, or immersion in alcohol, offer an environmentally friendly alternative that aligns with global trends toward sustainability. These methods not only reduce the use of harmful substances but also enhance the biodegradability and safety of the materials. By reviewing and analyzing the latest advancements in "green" PVA cross-linking approaches, this review provides a comprehensive overview of current techniques, their advantages, limitations, and potential applications. The main emphasis is placed on PVA nanostructured forms and applications of PVA-based biomaterials in areas such as wound dressings, drug delivery systems, tissue engineering, biological filters, and biosensors. Moreover, this article will contribute to the broader scientific understanding of how the materials based on PVA can be optimized both in terms of "greener" and safer production, as well as adjusting the final platform properties. Environmentally friendly ; Vinyl alcohol ; Nanotechnology ; Biocompatibility ; Biochemical engineering ; Materials science ; Drug delivery ; Sustainability ; Polymer ; Engineering ; Composite material Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Polymer Nanocomposite Synthesis and Irradiation