jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: G. K. Tugaeva | M. M. Bashkatova | Yu. M. Efremov | S. L. Kotova | Peifeng Li | A. I. Shpichka | P. S. Timashev
Source: The Eurasian Journal of Life Sciences (article, 2026-01-18)
Field: Materials Science — Biomaterials

Predictive design framework for electrospun pectin nanofibers in biomedical applications Pectin, a structurally diverse plant-derived polysaccharide, is emerging as a distinctive platform for engineering bioinstructive nanofibrous scaffolds. Compared to other natural polymers commonly used in electrospinning, such as alginate, hyaluronic acid or collagen, pectin offers a unique combination of mucoadhesiveness, immunomodulatory potential, and fine-tunable molecular architecture governed by the balance of homogalacturonan and rhamnogalacturonan domains. However, its intrinsic polyelectrolyte behavior, low chain entanglement, and high aqueous solubility have historically constrained its use in nanofiber fabrication. Recent advances in chemical modification, solvent engineering, and post-spinning stabilization have enabled the generation of electrospun pectin fibers with controllable morphology, mechanical resilience, and degradation kinetics. This review introduces a predictive structure–property–function framework for the rational design of electrospun pectin nanofibers in biomedical applications. We classify molecular strategies into three groups (covalent, physical, and compositional) and evaluate how each of them affects fiber formation and downstream biological performance, with particular focus on immunological interaction, bioactive loading, and scaffold remodeling. In parallel, we identify translational bottlenecks including material variability, sterilization sensitivity, and regulatory misalignment of crosslinking chemistries. By integrating these factors into a design-informed scaffold logic, this review provides a roadmap for advancing electrospun pectin materials from laboratory prototypes to clinically viable platforms for regenerative medicine, wound healing, and localized therapeutic delivery. Nanofiber ; Pectin ; Scaffold ; Electrospinning ; Hyaluronic acid ; Polymer ; Tissue engineering Electrospun Nanofibers in Biomedical Applications ; Advanced Cellulose Research Studies ; Polysaccharides and Plant Cell Walls
Authors: Natalie Hanheiser | Yuhang Jiang | Chuanxiong Nie | Rainer Haag
Source: Refubium (Universitätsbibliothek der Freien Universität Berlin) (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Mechanism and Molecular Design Principles of Cationic Surfactants: From Charge-Driven Membrane Interactions to Next-Generation Quaternary Ammonium Compounds Cationic surfactants, in particular quaternary ammonium compounds (QACs), represent one of the most relevant and broadly applied classes of antiseptics. Their antimicrobial activity arises from electrostatic interactions with microbial membranes, resulting in rapid disruption of the membrane structure. In this review, we summarize currently described mechanistic insights into the membrane active behavior of QACs, thereby focusing on the interplay between molecular architecture, supramolecular organization and antimicrobial efficacy. Key structure activity relationships (SARs) are discussed, including the role of the hydrophobic tail length, spacer design, charge density and distribution, and counterion effects. Addressing challenges such as antimicrobial resistance and biocompatibility requires a detailed understanding of SARs and the mechanism behind resistance development. Therefore, we further highlight emerging concepts such as cleavable linkers, hybrid systems integrating metal, peptide or photodynamic modalities, supramolecular aggregates, and the integration of biodegradable materials for the design of surfactants capable of overcoming bacterial resistance and tuning selectivity toward bacterial cells. This review provides an updated framework for developing next-generation QACs that preserve antimicrobial potency while minimizing toxicity and the evolution of resistant microbial populations. Cationic polymerization ; Supramolecular chemistry ; Antimicrobial ; Counterion ; Membrane ; Biocompatibility ; Mechanism (biology) ; Rational design Antimicrobial agents and applications ; Environmental Chemistry and Analysis ; Surfactants and Colloidal Systems
Authors: Dmitrii Tolochenko | Bella Albano | Trung Tran Ngoc | Tobias Rüffer | Steven A. Lopez | Johannes F. Teichert
Source: ChemRxiv (article, 2026-03-10)
Field: Chemistry — Organic Chemistry

Excited state anti-homoaromaticity Homoaromatic molecules bear an interrupted π system, yet behave as well-known aromatic compounds in the ground state. However, the photophysical properties of homoaromatics are largely unknown despite their substantial potential for molecular optoelectronic materials. This report features a series of fluorescent, structurally adaptable neutral homoaromatic molecules with Stokes shifts up to 247 nm; their inherent structural flexibility enables excited-state molecular changes upon irradiation. Our experiment-theory approach identifies an anti-homoaromatic excited, which provides the missing analogy of aromatic and homoaromatic molecules' behavior in the excited state. We show that facile synthetic modification of the homoaromatic π system allows for significant structural changes in the excited state, leading to large Stokes shifts upon systematic variation in a library approach. The luminescence behavior is corroborated by multiconfigurational quantum mechanical calculations' analysis of the complete homoannulene library. This study advances arylated homoannulenes as structurally and mechanistically unique novel building blocks with direct applications in molecular optoelectronics. Excited state ; Molecule ; Luminescence ; Ground state ; Series (stratigraphy) ; Flexibility (engineering) ; Stokes shift Synthesis and Properties of Aromatic Compounds ; Organoboron and organosilicon chemistry ; Luminescence and Fluorescent Materials
Authors: Alok Mahata | Nicolás I. Neuman | M. Pech | J. Schmidt | Luis I. Domenianni | Peter Vöhringer | Biprajit Sarkar
Source: Refubium (Universitätsbibliothek der Freien Universität Berlin) (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Stimuli-Responsive Thiele’s Hydrocarbon Derivatives: Potential Inversion, Strong Electronic Coupling, and Influence of Brønsted/Lewis Acids and Bases Stimuli-responsive diradicaloid systems often display fascinating and tunable electrochemical, optical, and magnetic properties. Herein, we present the design and synthesis of a series of nitrogen-containing Thiele’s hydrocarbon derivatives (2Ph, 2Py, and 2Pz), based on phenyl, pyridinyl, and pyrazinyl spacers, with tunable electrochemical, electronic, and optical properties. By systematically increasing the number of nitrogen atoms in the molecular backbone, we observed consistent trends in both their absorption and their redox properties. A detailed investigation on the different oxidation states of 2Ph, which displays potential inversion, was also performed, including the intermediate radical cationic state (2PhRC). This intermediate represents an intriguing example of a mixed-valent species whose thermodynamic stability, as calculated by the comproportionation constant (Kc), is diminishingly small, whereas the electronic coupling is strong, making it a borderline class II–III mixed-valence compound. External modulation through coordination with Brønsted and Lewis acids reversibly altered the optical responses of 2Py and 2Pz. This work highlights both structural and stimuli-responsive strategies for tuning organic diradicaloid systems, thereby opening new avenues for their applications in functional materials and coordination chemistry. Comproportionation ; Cationic polymerization ; Redox ; Hydrocarbon ; Absorption (acoustics) ; Oxidation state ; Absorption spectroscopy Synthesis and Properties of Aromatic Compounds ; Radical Photochemical Reactions ; Magnetism in coordination complexes
Authors: Youcong Li | Meng Qiao | Lei Gao | Yuxiu Zhong | Y. X. Yang | Jie Zheng | Jing Lin Zuo | Xing Zhang | Shuai Yuan
Source: Nature Communications (article, 2026-03-07)
Field: Chemistry — Inorganic Chemistry

Dynamic bond-driven encapsulation of enzymes in metal–organic frameworks beyond pore size constraints Immobilizing enzymes in a metal-organic framework (MOF) is an effective approach to improve their stability and reusability, but the small pore sizes of most MOFs exclude many industrially relevant enzymes. Here, we present a dynamic bond-mediated approach that enables enzyme encapsulation beyond pore size constraints. We constructed a series of mesoporous MOFs by integrating robust trivalent metal-carboxylate clusters with dynamic divalent metal-pyridyl units. Systematic variation of metal combinations and linker lengths precisely tunes the framework stability and dynamics, enabling reversible dissociation and reformation of metal-pyridyl bonds. These dynamic bonds function as molecular gates, permitting enzymes larger than the intrinsic pores to infiltrate while preserving framework integrity. The strategy was applied to encapsulate diverse enzymes, preserving high enzymatic activity and enhancing operational stability. Furthermore, it supports the co-immobilization of multi-enzyme systems, such as NahK and GlmU, for efficient cascade synthesis of high-value glycosylated donors. Linker ; Mesoporous material ; Encapsulation (networking) ; Cascade ; Divalent ; Dissociation (chemistry) ; Enzyme Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Enzyme Catalysis and Immobilization
Authors: Zhitao Sun | Rui Liu | W. Y. Fan | Yi Han | Qifeng Zhou | Tong Shen | Tianyu Jiao | Xin Li | Ya Zou | Jishan Wu
Source: Angewandte Chemie International Edition (article, 2026-02-04)
Field: Chemistry — Organic Chemistry

Alternately Twisted, Electron‐Rich Rylenes and Their Stable Cations Solution-phase synthesis of long rylenes remains challenging due to their strong tendency to aggregate. Introducing backbone twist can reduce aggregation and simultaneously generate potential helical chirality. Herein, we report a series of rylene molecules-up to octarylene-bearing both odd- and even-numbered naphthalene units and multiple n-butoxy substituents at the bay/ortho positions, synthesized via stepwise cross-coupling followed by controlled oxidative dehydrogenation. Peri-attached 4-(trifluoromethyl)phenyl groups further stabilize the extended scaffolds. The electron-rich n-butoxy groups not only induce pronounced backbone twisting but also impart strong electron-donating character. X-ray crystallography reveals that long rylenes with two or more bay- tetra(n-butoxy) motifs adopt alternating P/M helicity rather than a homochiral helical conformation. These molecules exhibit clear length-dependent optical and electrochemical properties, with absorption and emission spanning the visible to near-infrared region. Their electron-rich nature enables facile formation of stable radical cations and dications. Solid-state structures of representative radical cations show distinct intermolecular stabilizing interactions, while <sup>1</sup>H NMR and ACID analyses of the dications reveal a systematic evolution from local to global aromaticity. Intermolecular force ; Molecule ; Naphthalene ; Twist ; Absorption (acoustics) ; Helicity Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Organoboron and organosilicon chemistry
Authors: Lobna Saeed | Michael Fischer
Source: Journal of Materials Science (article, 2026-04-04)
Field: Chemistry — Inorganic Chemistry

Unraveling the role of extra-framework cations in molecular adsorption on clinoptilolite surfaces Abstract Despite the widespread industrial and environmental relevance of clinoptilolite, a natural zeolite, its surface-level adsorption behavior remains largely underexplored , especially in the context of large pharmaceutical molecules and periodic density functional theory (DFT) slab models. Previous investigations have mainly focused on bulk properties, routinely reporting steric hindrance within micropores without taking the critical step of analyzing adsorption at the external surfaces. This gap persists due to experimental limitations in resolving surface terminations and the positions of extra-framework cations. In this work, we present a computationally elegant framework to explore molecular adsorption on cation-exchanged clinoptilolite surfaces. Using a hybrid multiscale approach that combines classical force-field-based molecular dynamics (MD) sampling with dispersion-corrected DFT (DFT-D3) refinement, we systematically evaluate the adsorption of 5-fluorouracil, an anticancer drug, across four representative systems: Na–, Ca–, Na–Ca–, and Na–Ca–K–clinoptilolite. Our results reveal a clear and reproducible trend in adsorption strength: Na–Ca–K &gt; Na &gt; Ca &gt; Na–Ca, with the most favorable configuration reaching an adsorption energy of − 430.6 kJ/mol. The strongest binding occurs when the molecule coordinates with only one surface cation (typically Ca 2+ or closely spaced Na + ); the presence of additional, non-coordinating cations on the surface (e.g., K + ) nevertheless enhances adsorption by modulating the local electrostatic field. In contrast, direct mixed coordination to different cation types reduces adsorption strength. We also show that asymmetric Al distributions and accessible cation positions near the outer regions of the slab further amplify adsorption via favorable hydrogen bonding and spatial confinement. This study closes a crucial gap in the literature by providing quantitative insights and a mechanistic understanding of how surface cation composition and arrangement influence adsorption. Our findings offer valuable design principles for tailoring clinoptilolite surfaces and lay the groundwork for cation engineering in pharmaceutical loading, ion-exchange, and selective adsorption applications. Adsorption ; Clinoptilolite ; Steric effects ; Molecule ; Density functional theory ; Molecular dynamics ; Context (archaeology) Zeolite Catalysis and Synthesis ; Clay minerals and soil interactions ; Mesoporous Materials and Catalysis
Authors: Debika Barman | Retwik Parui | Parameswar Krishnan Iyer
Source: Chemical Science (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Stepwise functionalization-induced molecular tweak unveiling multi-level thermochromic data encryption and fingerprint monitoring system Protecting hierarchical data <i>via</i> multi-level encryption and authenticating high-contrast touch traces represents an emerging frontier demanding technological innovation in molecular materials. Herein, <i>via</i> precise molecular interventions, three D-A-A' (donor-acceptor-acceptor) type aggregation induced emission (AIE)-active positional isomers (<i>p</i>-TPy, <i>m</i>-TPy, and <i>o</i>-TPy) are designed by varying the pyridine ring position in the acceptor. Their systematic investigation reveals key photophysical and structure-property insights, revealing their potential in advanced security and encryption. Positional modulation regulates electron-accepting strength and molecular packing, leading to red-shifted solid-state emission and influencing PLQY, transient PL, solvatochromism, and thermal stability as supported by crystal analysis and theoretical calculations. These stimuli-adaptive isomers address two critical challenges in advanced security systems. First, thermochromic luminescent materials (TLMs) exhibiting multiple temperature-dependent luminescent states are formulated as security inks by doping the <i>para</i>-isomer into phase-change matrices, enabling a multi-level security system. Second, a red-emissive, water-soluble amphiphilic fluorescent probe is obtained by functionalizing the <i>para</i>-isomer into a pyridinium emitter (<i>p</i>-TPyMe), capable of detecting latent fingerprints on diverse substrates and revealing level-3 ridge details with an exceptional contrast value of 5.39. These results demonstrate how molecular design in single chromophores translates into strategic AIE-active stimuli-adaptive positional isomers with intricate structure-property relationships, highlighting their potential for next-generation anti-counterfeiting, data encryption, and forensic technologies. Fingerprint (computing) ; Encryption ; Thermochromism ; Frontier ; Protocol (science) Luminescence and Fluorescent Materials ; Forensic Fingerprint Detection Methods ; Supramolecular Chemistry and Complexes
Authors: Caiyuan Guo | Juan Zhang | Yanyan Li | Tingting Zhang | Yuehua Liang | Jiuzhi Wei | Xinxian Ma | Xinning Han
Source: ChemistrySelect (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Single‐Molecule White‐Light Emission Based on the ESIPT Mechanism ABSTRACT This work presents the design of a novel Schiff‐base fluorescent molecule PR, which exhibits excited‐state intramolecular proton transfer (ESIPT). It is demonstrated that PR emits white light at a concentration of 1 × 10 −5 mol/L but shows aggregation‐caused quenching (ACQ) at higher concentrations. Moreover, this molecule exhibits distinct color changes in solvents of varying polarity and demonstrates pronounced pH‐responsive behavior. Finally, a white light PVA/(1 × 10 −5 mol/L PR) gel was fabricated using polyvinyl alcohol (PVA) as a carrier. This PVA/PR gel system has been successfully utilized as a writing medium for information encryption and protection, showcasing great application potential in the field of single‐molecule white‐light‐emitting materials. Polarity (international relations) ; Molecule ; Intramolecular force ; Polyvinyl alcohol ; Quenching (fluorescence) ; Fluorescence ; White light Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes
Authors: Minghui Zhang | Frank W Heinemann | Marat M Khusniyarov
Source: ChemRxiv (article, 2026-01-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Spin-crossover iron(II) complexes featuring boronic acid and boronic ester groups: synthesis and magnetic properties A series of bis(pyrazol-1-yl)pyridine (1-BPP)-based iron(II) complexes bearing either a boronic acid group or boronic monoester groups, with the general formula [Fe II (1-BPP)2](ClO4)2, have been synthesized and characterized in the solid state. The boronic acid or boronic monoester substituents are introduced at the 4-position of the pyridine ring. Despite their close structural similarity, the four iron(II) complexes exhibit markedly different magnetic properties. Complex 1a, which contains a boronic acid group, undergoes an incomplete, thermally induced spin-crossover in the solid state. Conversion of the boronic acid group into monomethyl or monoethyl esters stabilizes the high-spin state in 1b and 1c, respectively. Further substitution with electron-donating tert-butyl groups in 2b enforces a pure low-spin state. Boronic acid ; Pyridine ; Suzuki reaction ; Solid-state ; Borylation Magnetism in coordination complexes ; Organic Light-Emitting Diodes Research ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Nobuhiro Sato | Kosuke Toki | T. Tateishi | Masaya Tsumura | Ryojun Toyoda | Shinya Takaishi | Yuki Kurashige | Kunihisa Sugimoto | Ryota Sakamoto
Source: Inorganic Chemistry Frontiers (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Nickel(II) porphyrin/fullerene C70 porous molecular cocrystal featuring a robust one-dimensional channel Molecular cocrystals are crystalline materials composed of multiple types of molecular components held together by noncovalent interactions. Among these, porphyrin-fullerene cocrystals represent a well-studied class of supramolecular assemblies. The close... Cocrystal ; Supramolecular chemistry ; Non-covalent interactions ; Crystal engineering ; Molecule ; Supramolecular assembly Fullerene Chemistry and Applications ; Surface Chemistry and Catalysis ; Synthesis and Properties of Aromatic Compounds
Authors: Hyokyum Ahn | Yunwoo Nam | Taeyeon Kang | Hyun S. Ahn
Source: Nanoscale (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Thermoelectrochemistry-enabled phase and morphology control of metal phosphide nanocrystals Precise control over nanocrystal morphology remains a challenge in direct electrochemical synthesis of transition metal phosphides (TMPs), typically requiring post-synthetic thermal treatment. This study exploits selective surface heating during electrochemical synthesis to overcome kinetic barriers for crystallization, enabling the preparation of highly ordered cobalt and nickel phosphide nanostructures. Systematic voltage modulation yielded Co<sub>2</sub>P nanostructures with controlled morphologies including single nanorods, branched rods, and bundled rods with tunable dimensions and facet orientation. Extension to nickel precursors produced Ni<sub>2</sub>P with octahedral and plate-like morphologies, suggesting the generalizability of this approach. Electrochemical characterization unveiled important structure-activity relationships: Co<sub>2</sub>P nanorod bundles exhibiting superior electrocatalysis (for both hydrogen and oxygen evolution reactions) compared to single nanorods, owing to the overexpressed active facets. This straightforward electrochemical synthetic platform enables rational design of catalysts through direct morphological engineering without complex post-treatment and is readily extensible to other transition metal compounds. Phosphide ; Nanorod ; Electrocatalyst ; Electrochemistry ; Cobalt ; Nanocrystal ; Nickel ; Transition metal ; Nanostructure Advanced Thermoelectric Materials and Devices ; Electrocatalysts for Energy Conversion ; Ammonia Synthesis and Nitrogen Reduction
Authors: Kevin Hagmann | Carina Schneider | Stephanie Ihmann | Frank Böhme | Regine von Klitzing
Source: ArXiv.org (article, 2026-01-08)
Field: Materials Science — Polymers and Plastics

Exploring structure-property relationship on a nanoscale for tailoring films of amphiphilic polymer co-networks Amphiphilic polymer co-networks (APCNs) provide a large toolbox for tuning coatings important for applications such as bio-interfaces. Therefore, we investigate the influence of network composition and environmental conditions on the structure and mechanical and adhesive properties of thin films composed of hydrophobic tetra-PCL and hydrophilic tetra-PEG stars of varying sizes. State-of-the-art atomic force microscopy (AFM) techniques, including phase imaging, fast quantitative static indentation and dynamic indentation, provide insights into the structure-property-relationship on various length scales. PEG-rich networks exhibit amorphous morphologies with spherical nanodomains and elastic moduli of a few MPa, while PCL-rich networks form semicrystalline cylindrical arrangements with moduli up to several hundred MPa in water. Temperature-dependent measurements in water revealed a strong hysteresis of elastic moduli while shifting the melting/crystallization transitions or preventing crystallization in PEG-rich networks. All networks displayed predominantly elastic behavior. Co-networks in non-selective solvent conditions are overall softer, less adhesive and structurally more homogeneous. These results establish a predictable correlation of network composition, physical and chemical environment, structure and properties, which makes them suitable for a rational design of amphiphilic systems for various applications. Amphiphile ; Polymer ; Elastic modulus ; Nanoscopic scale ; Amorphous solid ; Adhesive ; Crystallinity ; Modulus ; Viscoelasticity ; Crystallization Polymer composites and self-healing ; Polymer Surface Interaction Studies ; Hydrogels: synthesis, properties, applications