jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shakil Ahmed Polash | Gary Bryant | Vipul Bansal | Ravi Shukla
Source: Advanced Materials Interfaces (article, 2025-08-06)
Field: Chemistry — Inorganic Chemistry

Synthesis of Tertiary Amine Assisted Cytocompatible Zn‐MOFs for Efficient Nucleic Acid Encapsulation and Delivery to Prostate Cancer Cells Abstract Metal–organic frameworks (MOFs) are advanced hybrid materials with highly tunable structures, making them attractive candidates for biomedical applications, including nucleic acid delivery. Zeolitic imidazolate framework‐8 (ZIF‐8) is particularly promising due to its pH‐responsive degradation and biocompatibility. However, controlling the crystal phase and particle size of ZIF‐8 is critical for optimizing cellular uptake and therapeutic efficacy. Here, a one‐pot biomimetic mineralization strategy using a tertiary amine (e.g., triethylamine) to modulate the phase and size of DNA@ZIF biocomposites is reported. Without triethylamine, the resulting biocomposites form microscale carbonate‐phase particles, whereas the introduction of triethylamine induces the formation of nanoscale sodalite‐phase ZIF‐8. Moreover, triethylamine not only reduces particle size but also enhances the water stability and nucleic acid protection capabilities of the biocomposites. Triethylamine‐incorporated DNA@ZIF‐8 demonstrates negligible cytotoxicity and efficient gene delivery into prostate cancer cells compared to unmodified formulations. This study highlights the critical role of triethylamine as a modulating agent in fine‐tuning the crystallinity, particle size, and biological performance of DNA@ZIF, offering valuable insights into the design of advanced MOF‐based gene delivery systems for therapeutic applications. Materials science ; Nucleic acid ; Encapsulation (networking) ; Prostate cancer ; Nanotechnology ; Amine gas treating ; Cancer ; Organic chemistry ; Biochemistry ; Chemistry ; Medicine Metal-Organic Frameworks: Synthesis and Applications ; Dendrimers and Hyperbranched Polymers ; RNA Interference and Gene Delivery
Authors: Masshuda Madni Khatun | Sikhamoni Loying | Kalyanjyoti Deori
Source: Journal of Molecular Structure (article, 2025-06-24)
Field: Chemistry — Inorganic Chemistry

Strategic Defect Manipulation in Zirconium-Based Metal-Organic Frameworks for Enhanced Structural and Functional Versatility Chemistry ; Zirconium ; Metal-organic framework ; Nanotechnology ; Biochemical engineering ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Metal Extraction and Bioleaching ; X-ray Diffraction in Crystallography
Authors: Huanjun Kong | Mayte A. Martínez‐Aguirre | Yan Li | Tomoyuki Ikai | Eiji Yashima | Gangamallaiah Velpula | Steven De Feyter | Pierre‐Antoine Albouy | Komivi Akpo | Patrick Brocorens | Roberto Lazzaroni | Laurent Bouteiller | Matthieu Raynal
Source: Angewandte Chemie International Edition (article, 2025-11-20)
Field: Materials Science — Biomaterials

Solvation Entropy as a Lever for Steering the Macroscopic Properties of a Functional Supramolecular Helical Polymer Solvent-solute interactions are utterly important in supramolecular polymers (SPs), yet the high responsivity of SPs to solvent polarity makes it challenging to play on other solvation effects to tune their macroscopic properties in a rational manner. Herein, we report the characterization at various scales of the assembly properties of a C<sub>2</sub>-symmetric benzene-1,3,5-tricarboxamide monomer with two (1S)-methylheptyl moieties and one diphenylphosphino group as lateral chains. Our investigation reveals a highly cooperative structural transition between two SP states, which can exquisitely be tuned by solvents of similar polarities, leading to variation of the transition temperature (T*) over a range of 85 K. The structural transition was detected in 4 pure solvents and 13 toluene/cosolvent mixtures; a fair relationship is determined between T* and the solvent molar volume. The transition is only weakly favored by enthalpy (by ca. 2 kJ.mol<sup>-1</sup> at 286 K). However, minimization of the entropic cost leads to a notable increase in the T*. This allows a fine tuning of the thermothickening and catalytic properties of the resulting SPs auguring that solvation, and notably solvation entropy, may constitute an important lever for steering SPs structure and properties. Solvation ; Enthalpy ; Polymer ; Supramolecular chemistry ; Monomer ; Lever ; Solvent ; Hydrogen bond Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes ; Synthesis and Properties of Aromatic Compounds
Authors: Yunhan Li | Can Su | Fanghui Hu | Jiahuan Ling | Zhidong Zhang | Lihui Zhang
Source: Biomacromolecules (article, 2025-02-13)
Field: Materials Science — Biomaterials

Transforming Poly(butylene adipate-<i>co</i>-terephthalate) into Protocatechuic Acid via Enzymatic Degradation and Whole-Cell Catalysis Poly(butylene adipate-<i>co</i>-terephthalate) (PBAT) is a biodegradable plastic with increasing applications that degrades rapidly in composting, but its sole degradation limits residual value utilization. Therefore, new strategies for converting PBAT to valuable products are needed. In this study, enzymatic degradation was applied to hydrolyze PBAT, and an engineered <i>Escherichia coli</i> strain was constructed and utilized as a whole-cell catalyst to synthesize protocatechuic acid (PCA), a valuable platform compound, from degradation products. By fine-tuning the overexpression of four enzymes in the biosynthetic pathway and optimizing catalytic conditions, the titer of PCA was increased 5.07-fold to 5.28 ± 0.05 g/L, achieving a 15.45 ± 1.04 wt % conversion rate from pure PBAT particles. Furthermore, the strategy was applicable to commercial PBAT/poly(lactic acid) (PLA), achieving a maximum conversion rate of 25.05 ± 1.21 wt %. Thus, a novel strategy to utilize the PBAT waste was established, which provides a reference for upgrading other macrowaste resources. Adipate ; Protocatechuic acid ; Catalysis ; Chemistry ; Degradation (telecommunications) ; Enzyme ; Enzyme catalysis ; Biodegradation ; Polymer chemistry ; Organic chemistry ; Biochemistry biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Advanced Polymer Synthesis and Characterization
Authors: Ibrahim Ellithy | Mauricio Esguerra | R. Radhakrishnan
Source:  (preprint, 2025-01-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High Permeability Magnetic Composites with Cement, Asphalt, and Epoxy Binders for Enhanced Performance across Diverse Applications As the global demand for energy transition and transport decarbonization intensifies, the development of advanced magnetizable materials becomes crucial for supporting large-scale applications. This study presents the optimization of MAGMENT composites, which are produced using recycled ferrite aggregates combined with binders such as cement, asphalt, or epoxy. These composites are engineered to achieve high magnetic permeability and low core losses, key characteristics for efficient energy systems. Our results demonstrate that by fine-tuning the aggregate size and volume fraction, permeability can be significantly enhanced, with volume fractions above 65% showing the most promise. Although cement workability imposes a 73% limit, the performance of these composites still surpasses industry benchmarks, notably the KH-HT 60µ from KEDA, by refining the particle size distribution. Adjusting the Nominal Maximum Aggregate Size (NMAS) from 4.5 to 19 mm changes permeability from 40 to 180. The superior magnetic performance of the MC60 ® grade, particularly its minimal core losses, underscores its potential as a leading material in the market. These advancements are vital for applications in wireless charging, both static and dynamic, and in highpower transmission systems, addressing critical needs in sustainable transport and energy infrastructure. The use of recycled materials further aligns with the global push for environmentally responsible technologies. Epoxy ; Composite material ; Materials science ; Asphalt ; Cement ; Permeability (electromagnetism) ; Chemistry Magnetic Properties of Alloys ; Geomagnetism and Paleomagnetism Studies ; Supercapacitor Materials and Fabrication
Authors: Wei Huang | Gessica M. Adornato | Maggie Horst | Turki M. Alturaifi | Kai-Peng Hou | Peng Liu | William F. DeGrado | Yang Yang
Source: Journal of the American Chemical Society (article, 2025-10-22)
Field: Chemistry — Organic Chemistry

<i>De Novo</i> Design, Directed Evolution and Computational Study of Heme-Binding Helical Bundle Protein Catalysts for Biocatalytic Enantioselective Ge–H Insertion <i>De novo</i> designed proteins offer a malleable platform for the development of stereoselective transformations not found in biochemistry. Here, we report the <i>de novo</i> design and directed evolution of helical bundle protein catalysts for enantioselective germylation through Ge-H insertion, a transformation not previously achieved by enzymatic catalysis. Comparative computational analysis revealed that, relative to Si-H insertion, the Ge-H insertion reaction proceeds through an earlier and more flexible transition state, introducing distinct challenges for stereocontrol. Using a fully <i>de novo</i> designed truncated four-helix bundle scaffold as the starting point, directed evolution afforded a quadruple mutant that catalyzes Ge-H insertion with high efficiency, enantioselectivity, and broad substrate scope. Molecular dynamics simulations indicated that beneficial mutations introduced from directed evolution enhanced active-site preorganization and modulated local backbone flexibility, contributing to improved transition-state complementarity with fine-tuned binding pocket size and more stable cofactor positioning regulated by hydrogen bonding interactions. These findings showcase the excellent potential for <i>de novo</i> proteins to achieve stereoselective transformations previously unknown to biocatalysts and underscore the importance of active-site remodeling of <i>de novo</i> protein scaffolds via directed evolution in achieving selective catalysis involving flexible transition states. Directed evolution ; Enantioselective synthesis ; Catalysis ; Stereoselectivity ; Protein design ; Protein engineering ; Transition state ; Hydrogen bond ; Directed Molecular Evolution ; Bundle Cyclopropane Reaction Mechanisms ; Enzyme Catalysis and Immobilization ; Chemical Synthesis and Analysis
Authors: P. Arjun | V. Nagarajan | R. Chandiramouli
Source: Indian Journal of Physics (article, 2025-10-29)
Field: Materials Science — Materials Chemistry

Mechanical, thermodynamic and electronic properties of cubic-C96 (c-C96) carbon under pressure: a first-principles study Shear modulus ; Bulk modulus ; Carbon fibers ; Work (physics) ; Brittleness ; Modulus ; Density functional theory ; Elastic modulus Boron and Carbon Nanomaterials Research ; Fullerene Chemistry and Applications ; High-pressure geophysics and materials
Authors: Mirko Vanzan | Susanna Bertuletti | Giacomo becatti | Begoña Bazán | Minze T. Rispens | Shaogui Wan | Michel Leeman | Willem L. Noorduin | Francesca Baletto
Source: The Journal of Physical Chemistry A (article, 2025-10-06)
Field: Chemistry — Organic Chemistry

A Rational Framework to Estimate the Chiroptical Activity of [6]Helicene Derivatives Helicenes are a class of molecules potentially suitable in several technological applications with intrinsic structural chirality, and they are known for their exceptional chiroptical properties, with CD signals being notably more intense than those of other small organic molecules. Accurately estimating the chiroptical properties of helicenes is relevant for the application of these molecules in many diverse fields, yet still challenging. In this paper, we combine experimental optical characterization and <i>ab initio</i> calculations to study how different substituents influence the chiroptical properties of [6]helicene. By systematically varying the size and chemical nature of the substituents, we find that both electron withdrawing and electron-donating substituents red-shift and dwindle the optical activity of the molecule. We hypothesize that the observed dumping in transition energy and intensity is connected to the strength of the perturbation induced by the substituent on the π-conjugation of the aromatic rings. The comparison between experiments and computations allows rationalization of the trends and suggestion of how the substituents influence properties. This work provides a framework for the fine-tuning of helicenes' chiroptical properties via chemical modification of the substituents, enabling the design of helicene-based systems with tailored optical properties. Substituent ; Molecule ; Characterization (materials science) ; Formalism (music) ; Small molecule ; Rational design Synthesis and Properties of Aromatic Compounds ; Photoreceptor and optogenetics research ; Molecular spectroscopy and chirality
Authors: Lei Fang | Shaoping Feng | Heping Yan | Na Wu | Gaozhang Gou
Source: Microporous and Mesoporous Materials (article, 2025-03-05)
Field: Materials Science — Materials Chemistry

Synergistic regulation of photoluminescence in covalent organic frameworks by linkages and functional groups Photoluminescence ; Covalent bond ; Chemistry ; Density functional theory ; Computational chemistry ; Materials science ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Dongxin Guo | Hong Liao | Xiao Qin | Geng Chen | Bo Fan | Yumei Liu | Xian Qin | Kezhi Zheng
Source: Laser & Photonics Review (article, 2025-10-21)
Field: Materials Science — Materials Chemistry

Polarization‐Modulated Upconversion and Downconversion Luminescence in a Lanthanide‐Doped Microparticle from Visible to Near‐Infrared Abstract Polarization‐sensitive lanthanide luminescent materials offer new opportunities for directional photonics, high‐resolution imaging, and information encryption. However, achieving tunable and reproducible polarization responses, especially in the near‐infrared regions remains challsenging. Here, a comprehensive strategy is reported for modulating polarization response in lanthanide‐doped β‐NaYF 4 :Er 3+ microcrystals by adjusting activator concentration, excitation power, and lanthanide cooping. Through single‐particle optical studies, a broad modulation of polarization degree from 0 to 0.997, with higher‐order multiphoton processes showing enhanced anisotropy is demonstrated. Structural analysis reveals that local symmetry distortion and crystal field effects govern the observed polarization. Co‐doping with Yb 3+ and Ce 3+ enables excited‐state population control via inter‐ionic energy transfer, allowing fine‐tuning of excitation anisotropy. This strategy is further validated in Yb 3+ /Tm 3+ codoped systems, where downconversion emissions at 1219 and 1469 nm exhibited photon‐order‐ and power‐dependent sinusoidal polarization responses. These findings highlight lanthanide‐doped β‐NaYF 4 microcrystals as promising materials for polarization‐resolved photonic devices, with particular potential in infrared detection, optical data storage, and advanced near‐infrared imaging technologies. Polarization (electrochemistry) ; Photon upconversion ; Luminescence ; Excitation ; Lanthanide ; Infrared ; Population Luminescence Properties of Advanced Materials ; Perovskite Materials and Applications ; Lanthanide and Transition Metal Complexes
Authors: Miguel Comesaña‐Hermo | Eloi Haltz | Alessio Gabbani | Francesco Pineider | Verónica Salgueiriño
Source: Advanced Optical Materials (article, 2025-06-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Toward Enhancing Chiro‐Optical and Magneto‐Optical Properties of Magnetic Nanocrystals by Surface Plasmons Abstract Magneto‐optics, a research area that studies the interaction between magnetic fields and light, has recently made remarkable progress due to a better understanding of light–matter interactions at the nanoscale. The integration of magnetic and plasmonic functionalities with nanometric resolution offers exciting opportunities, especially due to the ability of plasmonic phenomena to enhance magneto‐optical responses. In this respect, wet‐chemistry methods are particularly useful in fine‐tuning the magnetic and plasmonic properties of nanocrystals, enabling the creation of a large library of hybrid colloidal systems with enhanced magneto‐optical features. Here, recent advancements in these magnetoplasmonic hybrid nanomaterials are explored and special focus on a key area of interest, that is, the nascent field of chiral plasmonics is put. Metal nanocrystals with intrinsic chiroptical features can lead to a combination of chiral plasmonics and magneto‐optics effects when interacting with the magnetic counterpart, paving the way toward the establishment of a systematic and comprehensive roadmap for the predesign and fabrication of chiral magnetoplasmonic systems. The implications of this progress are profound, offering both fundamental insights and promising technological applications. Materials science ; Surface plasmon ; Plasmon ; Nanocrystal ; Magneto optical ; Optoelectronics ; Surface plasmon resonance ; Nanotechnology ; Nanoparticle ; Magnetic field Gold and Silver Nanoparticles Synthesis and Applications ; Characterization and Applications of Magnetic Nanoparticles ; Nanocluster Synthesis and Applications
Authors: F.Z. Rachid | A. Bouhmouche | R. Moubah | B. Rabi | Z. Yamkane | A. Hasnaoui | H. Lassri
Source: Materials Science in Semiconductor Processing (article, 2025-04-18)
Field: Materials Science — Materials Chemistry

Ab-initio study of the influence of pressure on the electronic, optical and thermodynamic properties of SrGd2O4 spinel Materials science ; Spinel ; Ab initio ; Thermodynamics ; Electronic structure ; Computational chemistry ; Metallurgy ; Organic chemistry ; Chemistry Nuclear materials and radiation effects ; Microwave Dielectric Ceramics Synthesis ; Magnetic Properties and Synthesis of Ferrites
Authors: Kaori Fujii | Kazufumi Kobashi | Yasuhiko Fujita | Takahiro Morimoto | H. Nakajima | Toshiya Okazaki
Source: ChemRxiv (article, 2025-08-25)
Field: Materials Science — Materials Chemistry

Insights into the Sequential Oxidation Mechanisms on the Surface of Carbon Nanotubes by Photoinduced Force Microscopy The oxidation process of carbon nanotubes (CNTs) is a critical step in their industrial applications. Understanding the surface oxidation mechanism of CNTs enables precise control of the surface properties and fine-tuning of CNT device performance. In this study, photo-induced force microscopy (PiFM), which integrates infrared spectroscopy and atomic force microscopy (AFM), was for the first time used to visualize the oxidative functional groups on single-walled carbon nanotube (SWCNT) bundles treated with a KMnO4/H2SO4 solution. SWCNTs grown by enhanced direct injection pyrolytic synthesis (eDIPS) were primary focus in this study. The PiFM imaging revealed the presence of oxidative functional groups including epoxides, alcohols, ketones and carboxylic acids on the surface of SWCNT bundles. The distribution of epoxides and other functional groups showed distinct differences, suggesting that the occurrence of a continuous chemical reaction involving epoxide cleavage and alcohol oxidation takes place during the oxidative treatment. The heterogeneity observed in each functional group also indicates that the surface functionalization and debundling of CNTs occurred simultaneously during the reaction. Furthermore, the functional group distribution of another type of as-grown SWCNTs synthesized by the water assisted super-growth method (SG-CNTs) was investigated. PiFM mapping results revealed that epoxides and alcohols were uniformly distributed on the as-grown SG-CNTs. This study elucidates the surface oxidation mechanism on CNTs and the differences in oxidation susceptibility depending on the CNT growth methods. Carbon nanotube ; Nanotechnology ; Atomic force microscopy ; Materials science ; Microscopy ; Surface (topology) ; Chemical engineering ; Optics ; Physics ; Engineering Carbon Nanotubes in Composites ; Force Microscopy Techniques and Applications ; Molecular Junctions and Nanostructures
Authors: Philip Lenz | Uta Sazama | Michael Steiger | Michael Fröba
Source: The Journal of Physical Chemistry C (article, 2025-10-29)
Field: Materials Science — Materials Chemistry

Periodic Mesoporous Organosilicas as Host Materials for Studying Surface Chemistry Effects on the Freezing and Melting Behavior of Nanoconfined Water The impact of surface hydrophilicity on the freezing, melting, and nonfreezable layer of nanoconfined water remains debated. Variability in material types, pore sizes, surface functionality organization, and experimental conditions complicate direct comparisons and conclusions. To address this, periodic mesoporous organosilicas (PMOs) with a uniform divinylbenzene bridging unit were used. By fine-tuning hydrophilicity and pore sizes, confined water’s phase behavior was studied via differential scanning calorimetry (DSC). Comparing gas-phase adsorption and incipient wetness as filling methods revealed an increased t-layer density with the latter. Surface hydrophilicity has little effect on melting point depression in larger pores but becomes increasingly influential as pore size decreases. The nonfreezable layer thickness was evaluated using the Gibbs–Thomson equation and geometric enthalpy-based calculations. In hydrophobic PMOs, water exhibited larger melting point depression, lower specific enthalpies, and thicker interfacial layers than in hydrophilic ones. In contrast, charged PMOs behaved differently: despite higher hydrophilicity, confined water exhibited a larger melting temperature depression, lower specific enthalpy, larger critical pore radius, and comparatively thicker t-layers, likely due to higher disorder of the hydrogen-bonding network close to the surface. Moreover, the t-layer density did not follow a simple trend based solely on hydrophilicity. These results highlight the complex interplay between pore size, surface chemistry, and interfacial water behavior, offering valuable insights into confined water properties and phase transitions. Melting-point depression ; Mesoporous material ; Differential scanning calorimetry ; Adsorption ; Melting point ; Mesoporous organosilica ; Freezing-point depression ; Phase (matter) Mesoporous Materials and Catalysis ; Aerogels and thermal insulation ; Nanopore and Nanochannel Transport Studies
Authors: Luis M. Liz‐Marzán | Francisco Bevilacqua
Source: Materials and Interfaces (article, 2025-11-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Seeded Growth of Large Gold Nanorods Modulated by Halide-Mediated Kinetics We report a robust and versatile method to overgrow pentatwinned gold nanorods using a combination of cetyltrimehylammonium chloride (CTAC) and bromide (CTAB), thereby expanding current protocols to the production of larger nanorod dimensions. When increasing CTAB content in the reaction medium, the aspect ratio of the resulting nanorods was found to decrease, due to the higher binding energy of bromide on gold surfaces, compared to chloride. A further handle to tailor the dimensions of larger nanorods can be achieved by tuning the Au3+/Au0 ratio. At a fixed CTAB concentration, increasing Au3+/Au0 ratio resulted in larger nanorods with minor variation of the aspect ratio, which again highlights the central role of CTAB in the overgrowth process. Our findings highlight the effect of CTAB on both growth kinetics and facet stabilization, offering a simple approach to finely tune the dimensions of pentatwinned gold nanorods. We also demonstrate the versatile use of CTAB/CTAC ratio in a more standard synthesis method, again leading to fine tuning of nanorod dimensions. Nanorod ; Bromide ; Seeding ; Kinetics ; Aspect ratio (aeronautics) Gold and Silver Nanoparticles Synthesis and Applications ; Nanomaterials and Printing Technologies ; Copper-based nanomaterials and applications