jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Pimvisuth Chunkrua | Mirjam A. Kabel | Jean‐Paul Vincken | Willem J. H. van Berkel | Wouter J.C. de Bruijn
Source: New Biotechnology (article, 2025-09-17)
Field: Chemistry — Analytical Chemistry

Prenylation of diverse indole derivatives by the fungal aromatic prenyltransferase RePT Prenylation is a widespread natural modification of compounds that serves to functionalize and often enhance the bioactivity of plant and microbial secondary metabolites, including indole derivatives. In this study, we aimed to expand the library of prenylated indoles using RePT, a fungal (i.e. Rasamsonia emersonii) aromatic prenyltransferase from the dimethylallyl tryptophan synthase (DMATS) family. Previous work showed that RePT readily C7- and N1-prenylated l-tryptophan, and O-prenylated l-tyrosine and a number of phenolic stilbenes. Here, we investigated its regioselectivity further with 23 indole substrates, including tryptophan derivatives with varying C4-C7 substituents and several C3-substituted indoles. High conversion was observed primarily with fluorinated tryptophans and unsubstituted indole. Product analysis by UHPLC-PDA-ESI-MS<sup>n</sup> and NMR revealed that RePT mainly catalyzed either normal prenylation at C7 or reverse prenylation at N1 on a series of halogenated tryptophans. The regioselectivity observed for several substrates was strongly influenced by the position of the halogen substituent, particularly fluorine, which displayed its characteristic ortho-/para-directing effect. In the absence of the amino acid moiety, RePT's regioselectivity in some cases shifted from its typical preference, leading to prenylation at alternative positions such as C3 and C6. These findings showcase the versatility of RePT for modifying diverse indole derivatives and demonstrate, for the first time, halogen-induced steering of the regioselectivity of DMATS to facilitate synthesis of bioactive prenylated compounds and intermediates. Prenyltransferase ; Prenylation ; Regioselectivity ; Indole test ; Tryptophan Chromatography in Natural Products ; Plant biochemistry and biosynthesis ; Essential Oils and Antimicrobial Activity
Authors: Jingting Jin | Wenzhi Li | Liqun Wang | Lulu Zhang | Xia Zhang
Source: Advanced Science (article, 2025-08-11)
Field: Materials Science — Materials Chemistry

Orchestrating Multi‐Ångstrom Spaced Cu─Ni Dual‐Atom Pair for Synergistic C─H Activation in Direct Methane Oxidation to Methanol Direct and efficient methane oxidation to methanol is an appealing route for upgrading abundant methane resources while acquiring building blocks of clean fuels and chemicals. However, owing to its highly symmetrical nature imparted chemical stability and steric hindrance, the design of multi-ångstrom (<3.0 Å) spaced active species capable of activating its first C-H bond remains a fundamental challenge. Herein, Cu-Ni dual-atom Pair is constructed using defect engineering and a stepwise deposition method over indium oxide to precisely modulate the C-H polarization with the Cu atom showing affinity to H end and Ni anchoring the C side. The optimal CuNi/InNT achieves an oxygenates (CH<sub>3</sub>OH and CH<sub>3</sub>OOH) productivity of 106 mmol g<sub>cat</sub> h<sup>-1</sup>, surpassing reported systems. Theoretical calculations validate the dominating role of interatomic distance for methane activation. Specifically, the dual-atom orbital coupling effect in the minimally spaced Cu-Ni pair up-shifts the overall d-band center, significantly enhancing its hybridization with C/O 2p. Further modification through macroscopic reactor design boosts CH<sub>3</sub>OH yield to 36818.84 µmol g<sub>cat</sub> h<sup>-1</sup> with 79.37% selectivity in a 1000 mL semi-industrial prototype. This work provides a comprehensive explanation of the Cu-Ni synergy, bridging atomic-scale catalysis with reactor design, and establishes a common design principle for binary catalysts at the electron and orbital level. Methane ; Catalysis ; Chemistry ; Oxide ; Methanol ; Oxidative coupling of methane ; Steric effects ; Atom (system on chip) ; Stereochemistry ; Organic chemistry Catalytic Processes in Materials Science ; Metal-Organic Frameworks: Synthesis and Applications ; Electrocatalysts for Energy Conversion
Authors: Desouky Abd‐El‐Haleem
Source: Biotechnology for Sustainable Materials (article, 2025-10-22)
Field: Materials Science — Biomaterials

Wild-type bacterial silk: a next-gen biomaterial beyond silkworm and spider silks This review examines bacterial silk (BNES) from Bacillus sp. strain NE as a next-generation biomaterial, showcasing its unique structural and functional properties compared to silkworm and spider silks. BNES exhibits an amino acid profile with elevated proline (16.61%), cysteine (1.85%), and histidine (5.42%), promoting flexibility, disulfide bonding, and metal coordination. Structural analysis reveals predominantly β-sheet (45%) and random coil (50%) conformations, with FTIR and NMR confirming unique S-S (605.67/551.66 cm⁻¹) and metal-ligand (2148.77 cm⁻¹) peaks. Thermal studies indicate a lower glass transition temperature (138 °C) and greater water loss (~ 30% at 140 °C) than silkworm and spider silks, reflecting differences in thermal stability and hydrophobicity (0.45 for BNES vs. -0.25 and − 0.35 for silkworm and spider silks). Functional analysis of BNES-derived sericin (10% yield) reveals strong antioxidant (IC50 0.38–0.41 mg/mL), anticancer (IC50 0.51–0.83 mg/mL), antimicrobial (MIC ≤ 1.33 mg/mL), and antiviral (IC50 4.1 µg/mL for HSV-1) activities. While challenges in large-scale production and regulatory approval remain, advancements in metabolic engineering and fermentation optimization show promise. BNES’s versatility and superior bioactivities position it as a sustainable biomaterial for applications in tissue engineering, drug delivery, water remediation, and advanced material design, offering distinct advantages over traditional silks. Spider silk ; Biomaterial ; SILK ; Spider ; Antimicrobial ; Fermentation ; Histidine ; Thermal stability Silk-based biomaterials and applications ; Biochemical and Structural Characterization ; Antimicrobial Peptides and Activities
Authors: Jaanus Kruusma | Enn Lust
Source: Electrochem (article, 2025-02-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electrochemical Investigations of the Suitability of 1-Propyl-2,3-dimethylidazolium bis(trifluoromethylsulfonyl)imide as the Electrolyte for Application in Micro–Mesoporous Carbon-Electrode-Based Supercapacitors and Other Electrochemical Systems The electrochemical properties of the hydrophobic room-temperature ionic liquid 1-propyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide (PMMIm(TFSI)) were investigated, for the first time, using an electrochemical double-layer capacitor-mimicking cell containing two identical-sized micro–mesoporous molybdenum carbide-derived carbon electrodes (MMP-C(Mo2C)), by applying cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) techniques. Surprisingly, despite the substitution of the slightly acidic hydrogen atom with a methyl group at the carbon atom located between two nitrogen atoms in the imidazolium cation, the EIS and CV measurements demonstrated that PMMIm(TFSI) began to decompose electrochemically at the same cell potential (ΔE) as 1-ethyl-3-methylimidazolium tetrafluoroborate (EMIm(BF4)), specifically at ΔE = 2.75 V. However, the CV and EIS data indicated that PMMIm(TFSI) decomposed with a significantly lower intensity than EMIm(BF4). Therefore, we believe that the use of PMMIm(TFSI) as the electrolyte will enable the construction of safer supercapacitors that can tolerate short periods of over-polarization up to ΔE = 4.0 V. However, when the ΔE ≤ 3.2 V was applied, EMIm(BF4) offered higher maximum power compared to PMMIm(TFSI). We found that the calculated maximum gravimetric power precisely describes the maximum ΔE applicable for a supercapacitor candidate. Supercapacitor ; Imide ; Electrochemistry ; Electrolyte ; Materials science ; Ionic liquid ; Electrode ; Mesoporous material ; Chemical engineering ; Nanotechnology ; Chemistry ; Polymer chemistry ; Catalysis ; Organic chemistry ; Engineering ; Physical chemistry Supercapacitor Materials and Fabrication ; Ionic liquids properties and applications ; Conducting polymers and applications
Authors: Bárbara Marques | Diogo M. Engrácia | João Franco Machado | Jaime A. S. Coelho | Filipa Mendes | Tânia S. Morais
Source: Pharmaceuticals (article, 2025-01-14)
Field: Chemistry — Organic Chemistry

Synthesis and Evaluation of Cytotoxic Activity of RuCp(II) Complexes Bearing (Iso)nicotinic Acid Based Ligands Both compounds exhibited moderate to high cytotoxic activity, with complex 1 showing a greater propensity to induce cell death, particularly in the A431 and MDA-MB 231 cell lines. Ruthenium ; Cytotoxicity ; Chemistry ; Stereochemistry ; Epidermoid carcinoma ; Cell culture ; Cancer research ; Cancer ; In vitro ; Biochemistry ; Medicine ; Biology ; Internal medicine Ferrocene Chemistry and Applications ; Metal complexes synthesis and properties ; Synthesis and Biological Evaluation
Authors: Richard O. Kopp | Massimo Rigo | Lucie J. Groth | Nathan T. Coles | Samuel E. Neale | Stefan M. Frank | Moritz Ernst | Manuela Weber | Christian Müller
Source: Chemical Communications (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Dynamic activation of alcohols by an electrophilic phosphinine A bis(trifluoromethyl)-substituted phosphinine undergoes reversible oxidative addition of primary and secondary alcohols at the low-coordinate phosphorus(III) atom. This unprecedented reactivity contrasts the general inertness of uncoordinated phosphinines toward protic substrates and provides a rare example of reversible alcohol activation mediated by a main-group element compound. DFT calculations suggest that a hydrogen-bonded methanol network enables the transformation, offering a new concept for dynamic E-H bond activation by electrophilic, aromatic phosphorus heterocycles. Reactivity (psychology) ; Electrophile ; Alcohol ; Methanol ; Primary (astronomy) ; Oxidative phosphorylation ; Alcohol oxidation Organophosphorus compounds synthesis ; Asymmetric Synthesis and Catalysis ; Chemical synthesis and alkaloids
Authors: Salomé Trillot | Patrizio Benzo | Sophie Barré | Nathalie Tarrat | Magali Benoit | Kremena Makasheva | Caroline Bonafos
Source: Nanoscale (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Role of nitrogen and oxygen in the nucleation and growth of silver nanoparticles in gas-phase synthesis In this study, we synthesized silver nanoparticles (AgNPs) in the gas phase and explored the influence of a small amount of reactive gases on their structural properties. Through a combined approach of transmission electron microscopy (TEM) with atomic resolution and <i>in situ</i> optical emission spectroscopy, we investigated the nucleation mechanisms of silver in the gas phase. Our findings put forward the ion-induced nucleation as mechanisms playing a pivotal role in the significant increase in AgNP surface density observed upon the introduction of a small amount of oxygen (below 0.5%). These results provide key insights into the impact of reactive gases on nanoparticles formation and underline the mechanism driving their nucleation in plasma environments. Nucleation ; Nitrogen ; Gas phase ; Materials science ; Nanoparticle ; Oxygen ; Silver nanoparticle ; Chemical engineering ; Nitrogen gas ; Phase (matter) ; Nanotechnology ; Inorganic chemistry ; Chemistry ; Physical chemistry ; Organic chemistry ; Engineering Gold and Silver Nanoparticles Synthesis and Applications ; Laser-Ablation Synthesis of Nanoparticles ; Copper-based nanomaterials and applications
Authors: Sebastian Häcker | Julian A. Moghtader | Christoph Kerzig | Hans‐Achim Wagenknecht
Source: Organic & Biomolecular Chemistry (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Triplet-sensitized cyclobutane pyrimidine dimer damage and crosslinks in DNA: filling the triplet energy gap between xanthone and thioxanthone Thioxanthones are tunable photosensitizers used for studying the formation of triplet-induced cyclobutane pyrimidine dimer (CPD) damage in DNA. To probe the gap between the triplet energy of xanthone (310 kJ mol<sup>-1</sup>) and of thioxanthone (265 kJ mol<sup>-1</sup>), we synthesized two new C-nucleosides with two differently modified thioxanthones. Ternary and photoactive DNA architectures were prepared with these C-nucleosides to analyze the CPD formation quantitatively. The dimethoxy-substituted thioxanthone as a photosensitizer has a high triplet energy (288 kJ mol<sup>-1</sup>). We observed the CPD formation over up to 6 A-T pairs in DNA, and the distance dependence is characterized by a low <i>β</i>-value of 0.02 Å<sup>-1</sup>, indicating energy hopping over the A-T pairs. The triplet energy of the chloro-and methoxy-modified photosensitizer is low (273 kJ mol<sup>-1</sup>) and only slightly above the threshold for DNA photosensitization set by the triplet energy of T in DNA (267 kJ mol<sup>-1</sup>). Here, only low amounts of CPDs were obtained because the energy difference compared to T is very small. These results show clearly that the triplet energy of the photosensitizer incorporated into the DNA is decisive for not only whether CPDs can be induced at all but also how much CPDs are formed; the higher the triplet energy of the photosensitizer, the more CPDs are formed. Thioxanthone ; Pyrimidine dimer ; Xanthone ; Cyclobutane ; Dimer ; Photochemistry ; Chemistry ; Pyrimidine ; DNA ; Triplet state ; Stereochemistry ; DNA damage ; Organic chemistry ; Ring (chemistry) ; Biochemistry ; Molecule ; Photopolymer ; Polymerization Photochromic and Fluorescence Chemistry ; DNA and Nucleic Acid Chemistry ; Synthesis of Indole Derivatives
Authors: M. Itō | Tomoko Fujino | Toshiki Higashino | Mafumi Hishida | Takehiko Mori
Source: Angewandte Chemie (article, 2025-09-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Distinct Hole and Electron Transport Anisotropy in Ambipolar Nickel Dithiolene‐Based Semiconductor Abstract Understanding anisotropic charge transport in molecular semiconductors is crucial for device optimization, yet its intricate dependence on orbital‐specific intermolecular interactions and molecular packing remains a challenge, especially in ambipolar systems. In ambipolar semiconductors, where both holes and electrons participate in conduction, distinct molecular orbitals prompt a critical inquiry: can orbital variations result in coexisting yet distinct anisotropic transport properties within a single component? We confirm this possibility by demonstrating that the air‐stable nickel dithiolene, Ni(4OPr) , exhibits such behavior. Despite its herringbone stacking implying a two‐dimensional electronic structure, Ni(4OPr) uniquely exhibits distinct intermolecular interactions for hole (HOMO‐to‐HOMO; HOMO = highest occupied molecular orbital) and electron (LUMO‐to‐LUMO; LUMO = lowest unoccupied molecular orbital) transport. Crucially, this leads to highly anisotropic hole transport pathways, while electron pathways are remarkably isotropic, demonstrating a stark contrast in their transport anisotropies. Leveraging the high crystallinity, grazing‐incidence wide‐angle X‐ray scattering (GIWAXS) determined in‐plane molecular orientation. This enabled experimental verification of distinct anisotropic hole and electron transport, directly governed by orbital‐specific intermolecular interactions, in an ambipolar molecular semiconductor. Our findings, demonstrating coexisting yet distinct anisotropic transport properties for both carriers within a single component, significantly advance the understanding of ambipolar molecular semiconductors and broaden their scope for future device applications. Ambipolar diffusion ; Nickel ; Semiconductor ; Anisotropy ; Electron ; Materials science ; Electron transport chain ; Chemistry ; Chemical physics ; Nanotechnology ; Optoelectronics ; Physics ; Metallurgy ; Optics Organic and Molecular Conductors Research ; Organic Electronics and Photovoltaics ; Perovskite Materials and Applications
Authors: Naveen Veeramani | Chaithra M. K. | G. Santhana Krishnan | Kalavati | NT Manikandanath
Source: Polymer Engineering and Science (article, 2025-11-26)
Field: Materials Science — Polymers and Plastics

In Situ Polymerization of Epoxy Encapsulated Self‐Healing Microspheres: Synthesis, Characterization and Analysis ABSTRACT Microspheres encapsulated with self‐healing agents are smart materials used for advanced technologies like the fabrication of self‐healing composites. Microcapsules filled with dicyclopentadiene (DCPD) are very commonly used in self‐healing composites. However, drawbacks of DCPD, like compatibility with base resin and lower thermal stability, limit its usage in composites. In this study, epoxy resin was encapsulated by urea formaldehyde (UF) as the shell material through a modified in situ polymerization method. The primary advantage of epoxy microcapsules over DCPD microcapsules is their compatibility with the base resin in composites, which is also epoxy. The morphology of the epoxy‐UF microcapsules was studied in SEM. Viscosity of microcapsules at different concentrations in epoxy was measured in a rheometer to identify the optimum quantity of microcapsules in resin (4 wt%). The presence of epoxy functional groups and the thermal stability of epoxy microcapsules were analyzed through FTIR and TGA, respectively. A comparative study was done between epoxy‐UF and DCPD‐UF microcapsules. The major novelties of this work are the improved thermal stability of the epoxy microcapsules (&gt; 200°C) compared to DCPD (70°C) and the compatibility of the healing agent (epoxy) with the base resin of composites (epoxy). The potential applications of these microcapsules as smart materials for making polymer composite structures are discussed. Epoxy ; Dicyclopentadiene ; Thermal stability ; In situ polymerization ; Polymer ; Fourier transform infrared spectroscopy ; Composite number Polymer composites and self-healing ; Epoxy Resin Curing Processes ; Lignin and Wood Chemistry
Authors: Chunjian Wang | Shuling Xiang | Liang Chen | Lingyan Liang | J.P. Tu | Shengcheng Shen | Hongtao Cao | Hongliang Zhang
Source: Advanced Materials (article, 2025-11-19)
Field: Materials Science — Polymers and Plastics

In Situ Formation of LiF‐Rich SEI in Quasi‐Solid Electrolytes Enables Long‐Life Electrochromic Devices Electrochromic devices (ECDs) offer significant energy-saving potential for applications such as smart windows and displays by modulating optical properties in response to electrical stimuli. However, their widespread adoption is limited by challenges associated with electrolyte stability and the formation of a robust solid-electrolyte interphase (SEI). In this study, a novel quasi-solid polymer electrolyte (QSPE) based on a UV-curable matrix of poly(ethylene glycol) diacrylate (PEGDA) incorporated with poly(vinylidene fluoride-trifluoroethylene-chlorofluoroethylene) [P(VDF-TrFE-CFE), abbreviated as PVTC] is presented. The high dielectric constant of PVTC facilitates lithium-ion transport, while electrochemical cycling triggers partial dehydrofluorination, thereby promoting in situ formation of a LiF-rich SEI layer on WO<sub>3</sub> surface. The optimized electrolyte exhibits excellent properties, including high optical transparency (88.7%), ionic conductivity (1.76 mS cm<sup>-1</sup>), and mechanical robustness. When applied in ECDs, PVTC enables outstanding performance, achieving 86.29% optical retention from the 5000th to the 40 000th cycle and 98.78% charge retention after 50 000 charge-discharge cycles. Furthermore, prototype demonstrations in smart windows and electrochromic sunglasses validate the scalability and flexibility of the proposed system, highlighting a promising strategy for advancing durable, high-performance ECDs through innovative electrolyte design. Electrolyte ; Electrochromism ; Electrochromic devices ; Electrochemistry ; In situ ; Ionic conductivity ; Polymer ; Conductivity Transition Metal Oxide Nanomaterials ; Advanced Battery Materials and Technologies ; Advanced Sensor and Energy Harvesting Materials
Authors: Sara A. Elrafei | Tom T. C. Sistermans | Alberto G. Curto
Source: ACS Applied Materials & Interfaces (preprint, 2025-09-11)
Field: Materials Science — Materials Chemistry

Subnanometric Control of Coupling between WS<sub>2</sub> Monolayers with a Molecular Spacer Stacking monolayer semiconductors into heterostructures allows for control of their optical and electronic properties, offering advantages for nanoscale electronics, optoelectronics, and photonics. Specifically, adding a thin spacer between monolayers can yield bulk materials that retain interesting monolayer properties, such as a direct bandgap and a high emission quantum efficiency. The interaction mechanisms between monolayers, including interlayer coupling, charge transfer, and energy transfer, might be tuned through subnanometric control over the spacer thickness. Traditional spacer materials like bulk oxides or other layered materials can suffer from poor material interfaces or inhomogeneous thickness over large areas. Here, we use a spin-cast organic molecular spacer to adjust interlayer coupling in WS<sub>2</sub> monolayer stacks. We vary the molecular spacer thickness to tune the interlayer distance, significantly altering the optical properties of the resulting organic-inorganic heterostructures. Additionally, we demonstrate a dependence of the valence-band splitting on molecular spacer thickness manifested as a change in the energy difference between A and B excitons resulting from spin-orbit coupling and interlayer interactions. Our results illustrate the potential of molecular spacers to tailor the properties of monolayer heterostructures. This accessible approach opens routes to advancing atomically thin devices and could enable sensing technologies at the subnanometer scale. Coupling (piping) ; Monolayer ; Control (management) ; Materials science ; Nanotechnology ; Computer science ; Composite material ; Artificial intelligence 2D Materials and Applications ; Molecular Junctions and Nanostructures ; Chalcogenide Semiconductor Thin Films