jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mohammad Zubair | Fohad Mabood Husain | Zahid Hameed Siddiqui | Altaf Khan Athar | Marai Alamri | Shoug Faisal Muhammad Ali Albudair
Source: Frontiers in Microbiology (article, 2026-01-21)
Field: Materials Science — Biomaterials

Synthesis and characterization of curcumin-loaded cellulose nanoparticles targeting bacterial quorum sensing and biofilms in foodborne bacteria Over the past 25 years, antimicrobial resistance (AMR) has become a significant global health threat and a major cause of mortality. Foodborne diseases caused by drug-resistant bacteria capable of forming biofilms present serious health risks, necessitating innovative solutions for infectious disease management. Cellulose nanoparticles (CNPs), biocompatible and biodegradable, have found applications in targeted drug delivery, regenerative medicine, and tissue engineering. This study focuses on the synthesis and characterization of curcumin-loaded cellulose nanoparticles (CLCN) and their effects on quorum sensing (QS) and biofilm formation in both Gram-negative and Gram-positive foodborne bacteria (<i>Escherichia coli, Pseudomonas aeruginosa, Serratia marcescens</i>, <i>Chromobacterium violaceum</i>, and <i>Listeria monocytogenes</i>). FTIR confirmed molecular interactions between cellulose hydroxyl groups and curcumin. Thermal analysis (TGA/DSC) demonstrated enhanced structural stability with a gradual mass loss profile. Further, elemental composition analysis showed presence of carbon (50.6%) and oxygen (49.4%) in CLCN. CLCN exhibited MICs of 2 mg/mL against all test strains except in <i>L. monocytogenes</i> (8 mg/mL). At highest tested sub-MIC, violacein pigment was inhibited by over 58% in <i>C. violaceum</i> 12,472. CLCN disrupted pyocyanin, pyoverdin, LasB elastase, and rhamnolipid production by 53, 44, 39, and 47%, respectively. Exoprotease activity in test pathogens decreased by up to 58%. Biofilm production in all pathogens was significantly inhibited in the range of 48-68% at 0.5xMICs. Also, CLCN effectively removed preformed biofilms up to 46%. This study demonstrates that CLCN disrupt QS-regulated virulence traits and destabilizing biofilm architecture. By targeting virulence rather than growth, CLCN minimize the likelihood of resistance development and may serve as an adjunct or alternative to conventional antibiotic therapy. Thus, CLCN offer a biocompatible and sustainable antimicrobial strategy for food packaging systems, that limits surface-associated contamination and enhance food safety. Biofilm ; Quorum sensing ; Pyocyanin ; Cellulose ; Bacteria ; Virulence ; Pseudomonas aeruginosa ; Extracellular polymeric substance Advanced Cellulose Research Studies ; Nanocomposite Films for Food Packaging ; Bacterial biofilms and quorum sensing
Authors: Poovizhi Umasankar | Krishnan Lakshmanan | T. Sivaramakrishnan | Ganesh Elango
Source: Asian Journal of Chemistry (article, 2026-04-08)
Field: Materials Science — Polymers and Plastics

Development of Chalcone-Derived Polyurethane and Hybrid Composites with Superior Thermal and Corrosion Resistance Properties A chalcone-derived diol was synthesised and utilised for the production of polyurethane and its acrylic- and garnet-modified derivatives. The structural characteristics of the synthesised systems were elucidated via FT-IR and NMR studies, confirming the effective integration of urethane linkages, acrylic groups and garnet fillers. UV–Vis spectral study indicated π–π* and n–π* transitions in chalcone polyurethane, a bathochromic shift in acrylic polyurethane attributed to the extended conjugation and increased absorption in garnet polyurethane resulting from interfacial charge-transfer interactions. Thermal analyses (DSC, TGA and DTA) revealed that acrylic modification and garnet insertion enhanced crosslinking density, postponed degradation and elevated char yield, with garnet polyurethane displaying enhanced thermal resistance. Wettability study revealed a systematic transition from moderate hydrophilicity in chalcone polyurethane to increase the hydrophobicity in acrylic and garnet systems, due to surface alteration and filler-induced roughness. Electrochemical impedance spectroscopy validated the superior anticorrosive properties of garnet polyurethane, demonstrated by elevated charge transfer resistance and diminished ion diffusion. The findings collectively demonstrate that chalcone-derived polyurethanes, especially the garnet-reinforced composite, exhibit superior thermal stability, optical absorption, surface hydrophobicity and corrosion resistance, highlighting their potential as multifunctional protective coatings for advanced applications. Polyurethane ; Bathochromic shift ; Wetting ; Dielectric spectroscopy ; Corrosion ; Contact angle ; Acrylic resin ; Thermal stability ; Acrylic acid Polymer composites and self-healing ; Polymer Nanocomposites and Properties ; Flame retardant materials and properties
Authors: Ruijie Zhu | Ling Ai | Zhou Zhou | Jie Gao | Yuanlong Zhong | Qiang Zhang | Weijie Song
Source: RSC Advances (article, 2026-01-01)
Field: Materials Science — Polymers and Plastics

Photothermal-responsive self-healing PDMS-based elastomers for stretchable strain sensors The modification of traditional self-healing elastomers is typically accompanied by a loss of both strength and self-healing efficiency, limiting their long-term reliability. Developing multifunctional polydimethylsiloxane (PDMS)-based systems capable of overcoming this trade-off is thus critical for practical sensor applications. In this work, a photothermal-responsive self-healing PDMS elastomer (PUSE) was designed by constructing an elastomeric network from PDMS and isophorone diisocyanate (IPDI), with 4, 4'-dithiobisdiphenylamine (APDS) and epoxy-functionalized 2, 4, 6, 8 -tetramethyl - 2, 4, 6, 8 - tetra [3 - (hydroxyphenylmethoxy) propyl] cyclotetrasiloxane (TEC) as chain extenders. The synergistic effect of dynamic disulfide bonds and hydrogen bonds endowed the elastomer with reversible self-healing ability, while rigid phenyl and siloxane rings enhanced mechanical robustness. The optimized PUS<sub>3</sub>E elastomer exhibited a tensile strength of 4.2 MPa, a toughness of 9.85 MJ m<sup>-3</sup>, and a resilience of 364.70%, Moreover, the self-healing efficiency reached 94.76% under UV irradiation within 24 h, surpassing 74.90% achieved at 70 °C, demonstrating the effectiveness of photo-thermal-assisted healing. The elastomer also showed hydrophobicity (water contact angle >100°) and optical transparency (<i>T</i> <sub>550nm</sub> = 87.5%). PUS<sub>3</sub>E was also utilized as the substrate for preparing resistive strain sensors that can accurately detect signals from the natural movements of the human body, making them highly valuable in the field of flexible sensors. Elastomer ; Epoxy ; Toughness ; Strain (injury) ; Photothermal therapy Polymer composites and self-healing ; Advanced Sensor and Energy Harvesting Materials ; Hydrogels: synthesis, properties, applications
Authors: Jiani Yang | Shihuan Gao | Zhenyang Zhao | Xiaohui Xu | Siyuan Liu | Min Xu | Weichao Xue | Fan Dong | Shuang Li | Arne Thomas | Chong Cheng
Source: Journal of the American Chemical Society (article, 2026-03-09)
Field: Materials Science — Materials Chemistry

Conjugation Lock-In Reinforced Sulfur-Heteropolycyclic Covalent Organic Frameworks with Asymmetric Electron Distribution for Photocatalytic Aerobic Oxidation Reactions The development of robust heterogeneous photocatalysts capable of operating under harsh chemical conditions remains a critical yet challenging goal in materials science. Here, we present a postcyclization strategy based on conjugation lock-in reinforcement to construct sulfur-heteropolycyclic covalent organic frameworks (COFs) with asymmetric electron distribution for superior photocatalytic reactions, which is achieved through a consecutive thionation-cyclization-oxidation transformation of <i>N</i>-acylhydrazone precursors using Lawesson's reagent. Systematic characterization reveals that sulfur incorporation endows the framework with enhanced chemical stability, localized asymmetric electron density, rapid charge carrier migration, efficient exciton dissociation, extended π-conjugation, and a well-defined donor-acceptor architecture, collectively leading to significantly improved photocatalytic activity and durability compared to the original hydrazone-linked COF. Consequently, the modified COF exhibits a H<sub>2</sub>O<sub>2</sub> evolution rate of 5270 μmol g<sup>-1</sup> h<sup>-1</sup> in pure water, representing a 3-fold enhancement over the precursor COF (1878 μmol g<sup>-1</sup> h<sup>-1</sup>) and surpassing most reported organic and inorganic competitors. Moreover, it achieves complete conversion of benzylamine within 1 h under mild blue light-emitting diode irradiation, demonstrating high efficiency in aerobic oxidation catalysis. These findings establish the lock-in reinforcement strategy coupled with electronic structure modulation as a versatile route to designing durable and highly active photocatalysts for demanding synthetic and energy-conversion applications. Photocatalysis ; Covalent bond ; Benzylamine ; Covalent organic framework ; Catalysis ; Polymer ; Exciton ; Diode Covalent Organic Framework Applications ; Oxidative Organic Chemistry Reactions ; Advanced Photocatalysis Techniques
Authors: James J. P. Stewart
Source: Journal of Molecular Modeling (article, 2026-03-13)
Field: Materials Science — Materials Chemistry

Computational chemistry methods based on MNDO and tools for improving their accuracy A summary of the history of MNDO-based methods will be given, followed by a description of the mechanisms involved in developing some of the current methods. To assist in this, a set of files illustrating the steps and procedures involved is provided in Supporting Material; hopefully these will be useful in facilitating the development of future methods. MNDO ; Set (abstract data type) ; Development (topology) ; Computational model ; Current (fluid) Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Covalent Organic Framework Applications
Authors: Simon O. Angerer | Vincent George | Aryaman Pattanik | Gaia Carpentiero | Julia Rehbein | Burkhard König | Burkhard KÃ¶nig
Source: ChemRxiv (article, 2026-03-30)
Field: Chemistry — Organic Chemistry

Aza-Büchner–Curtius–Schlotterbeck Reaction Enables Selective Construction of Quaternary Carbon Centers Herein, we report the Aza-Bchner-Curtius-Schlotterbeck reaction (ABCS) -a novel method for the uncatalyzed C-C insertion reaction of photogenerated donor-donor diazo compounds into aryl aldimines.The transformation proceeds under very mild conditions and high chemoselectivity, favoring C-C over C-H insertion pathways.In a single step, two C(sp2)-C(sp3) bonds are formed, granting access to homologated imines bearing a newly constructed quaternary carbon center in good yields.Subsequent hydrolysis gave homologated aldehydes, enabling versatile downstream transformations.The diazo intermediate is generated using a continuous-flow microreactor, enhancing both safety and scalability.Mechanistic insights, supported by density functional theory (DFT) calculations, reveal the origins of the observed selectivity and reactivity. Quaternary ; Quaternary carbon ; Carbon fibers ; Catalysis Catalytic Cross-Coupling Reactions ; Asymmetric Hydrogenation and Catalysis ; Catalytic C–H Functionalization Methods
Authors: Gillian A. Kropp | Cassell N. McMillian | Jonathan D. Mase | Sanjana Kandagiri | Elizabeth Nowak | Michael D. Schulz
Source: Chemical Communications (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Recent developments in antimicrobial polymers for biofilm inhibition Biofilm-associated infections continue to present a formidable clinical challenge, as surface-adhered microbial communities exhibit remarkable tolerance toward conventional antibiotics. Polymeric materials have emerged as a versatile platform for combating biofilms, offering chemical tunability and enabling diverse antimicrobial strategies. This feature review article highlights recent advances in polymeric materials designed to prevent biofilm-associated infections by resisting bacterial adhesion (passive inhibition) or exerting bactericidal effects (active inhibition). These approaches include antifouling surfaces, polymer-nanoparticle composites, and bioinspired materials. Particular attention is given to how polymer structure and functionality (<i>e.g.</i>, hydrophobicity, charge, and network architecture) govern bacterial adhesion and viability at interfaces. Emerging glycomaterials are also discussed, where glycan motifs are integrated with nanoparticles or cationic domains to enhance biofilm penetration and antimicrobial efficacy. Collectively, these studies underscore the potential of polymeric materials to modulate microbe-surface interactions, thereby guiding the design of next-generation antibiofilm materials. Biofilm ; Biofouling ; Antimicrobial ; Glycan ; Polymer ; Cationic polymerization ; Adhesion Antimicrobial agents and applications ; Bacterial biofilms and quorum sensing ; Polymer Surface Interaction Studies
Authors: I.-O. Stan | T. P. Straatsma | Ria Broer | C. de Graaf | X. López
Source: Journal of Chemical Theory and Computation (article, 2026-01-20)
Field: Chemistry — Physical and Theoretical Chemistry

NOCI-F Electronic Couplings in Assemblies of Indolonaphthyridine Molecules: From Dimers to the Full Stack Key electronic processes related to molecular excitonic states of finite stacks of indolonaphthyridine molecules are analyzed via the non-orthogonal configuration interaction with fragments (NOCI-F) method. Indolonaphthyridine is an organic chromophore that can undergo several electronic photoexcitation-related intermolecular processes, such as exciton and electron transfer. The structures studied here are noncrystalline arrangements built as either ordered stacks of indolonaphthyridine or stacks extracted from molecular dynamics simulations including thermal disorder. Taking dimers or trimers from either model, we performed CASSCF and NOCI-F calculations to quantify the intermolecular electronic couplings governing singlet fission, excited singlet and triplet diffusion, and hole and electron diffusion processes. Also, comparing the results for the different models, we studied the effect of structural disorder and distortion on these couplings. Finally, we present a newly developed, advanced postanalysis tool. It takes the NOCI-F data as input to carry out a multifragment full Hamiltonian procedure that involves the complete stack, providing physical information not available from the dimer/trimer models, hence giving access to additional insight into the material's properties. Intermolecular force ; Chromophore ; Excited state ; Exciton ; Stack (abstract data type) ; Electronic structure ; Singlet state ; Hamiltonian (control theory) Photochemistry and Electron Transfer Studies ; Advanced Chemical Physics Studies ; Spectroscopy and Quantum Chemical Studies
Authors: Ajit A Sutar | Prabha Oli | Chiranjit Chowdhury
Source: Preprints.org (preprint, 2026-03-05)
Field: Chemistry — Organic Chemistry

&lt;span class="word"&gt;Mechanistic &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Insights &lt;span class="word"&gt;on &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Antibacterial &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Property &lt;span class="word"&gt;of &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Essential &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Oil &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Components &lt;span class="word"&gt;and &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Their &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Utility &lt;span class="word"&gt;in &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Preserving &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Food &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Items Foodborne diseases and food poisoning caused by bacterial pathogens is a significant global health as well as economic concern. While synthetic compounds are widely used as preservatives to ensure food safety, growing concerns regarding their potential health risks and the rise of antimicrobial resistance have driven the search for natural alternatives. Essential oils (EOs) and their individual bioactive constituents, known as essential oil components (EOCs), have emerged as promising, eco-friendly candidates for food preservation due to their robust broad-spectrum antibacterial properties. This review provides comprehensive mechanistic insights into how individual EOCs exert their antibacterial effects, detailing the disruption of bacterial cell membranes, inhibition of vital metabolic enzymes and ATP synthesis, modulation of virulence gene expression, and the prevention and eradication of biofilms. Furthermore, the review explores the practical applications and limitations of EOCs in food systems, addressing challenges such as chemical instability, toxicity at high doses, and adverse organoleptic effects. It also highlights advanced formulation strategies, such as micro/nano-encapsulation, nano-emulsions, and chemical derivatization, which significantly enhance EOC stability, bioavailability, and overall preservative efficacy. Ultimately, understanding the multifaceted mechanisms of individual EOCs paves the way for their optimized and sustainable use, ensuring global food safety. Human health ; Food safety ; Preservative ; Antimicrobial ; Food Preservatives ; Global health Antimicrobial agents and applications ; Essential Oils and Antimicrobial Activity ; Polyamine Metabolism and Applications
Authors: Noushin Rezaeivandchali | Lionel Hebbard | Craig McFarlane
Source: International Journal of Biomaterials (article, 2026-01-01)
Field: Materials Science — Biomaterials

Collagen Biomaterials: From Traditional Animal Sources to Marine and Recombinant Alternatives Collagen is the most abundant structural protein in animals and a key biomaterial due to its biocompatibility, biodegradability, and versatile functional properties. Traditionally, collagen has been obtained from land animal tissues such as bovine, porcine, and donkey skin, tendon, and bone. However, concerns regarding disease transmission, immunogenicity, and cultural restrictions have driven the exploration of alternative sources. Marine organisms, including fish, jellyfish, and sea cucumber, provide collagens that are widely reported to exhibit lower immunogenic responses compared with mammalian sources, alongside reduced zoonotic and prion‐related safety concerns, although these observations are context‐dependent and influenced by species origin, processing methods, and intended application. More recently, recombinant technologies using microbial and eukaryotic expression systems have emerged as innovative strategies to produce human‐like collagens with tailored properties and improved safety. Together, these diverse sources expand the availability of collagen for a wide range of applications, from food and beverage systems to biomedical uses in tissue engineering, wound healing, and cosmetics. By outlining the advantages and limitations of land animal, marine, and recombinant collagen sources, this review highlights the growing importance of collagen as a multifunctional biomaterial and underscores the potential of emerging sustainable alternatives. Recombinant DNA ; Biomaterial ; Donkey ; Animal health ; Animal species Collagen: Extraction and Characterization ; Seaweed-derived Bioactive Compounds ; Protein Hydrolysis and Bioactive Peptides
Authors: Luka Ciber | Helena Brodnik | Nejc Petek | Jurij Svete | Uroš Grošelj | Bogdan Štefane
Source: Organic Chemistry Frontiers (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Amine-cation-driven heteroannulation of halomaleimides with C–N cleavage: metal-free access to heterobicyclic frameworks Mild synthesis of 3,4-diamin-substituted maleimide heterobicycles in synthetically useful yields via a crucial quaternary enamine intermediate. Enamine ; Maleimide ; Total synthesis ; Reaction conditions Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Synthesis and Catalytic Reactions
Authors: Ilies Seddiki | Thierry Maris | W. G. Skene
Source: Molecules (article, 2026-03-06)
Field: Chemistry — Inorganic Chemistry

Violet Anthraquinone for Expanding the Color Palette of Electrochromes with Three Discrete Colors and Full Color Bleaching An anthraquinone chromophore displaying a vivid violet color in solution was synthesized and it was thoroughly characterized both spectroscopically and electrochemically, along with its X-ray crystallography. Single crystal X-ray analysis of the chromophore revealed a nearly planar π-conjugated framework with short intermolecular contacts. Cyclic voltammetry revealed two consecutive one-electron reductions, corresponding to the formation of its radical anion and dianion. The spectroelectrochemistry of the chromophore confirmed two distinct and reversible color changes with the stepwise electrochemical reduction. These were quantified via the CIE L a* b* color space. Large optical differences (98%) between the bleached and colored states were observed along with a coloration efficiency of 698 cm<sup>2</sup>/C. These parameters confirm the anthraquinone is an ideal electrochrome: capable of reversibly switching its colors with applied potential. The three color changes and color bleaching associated with the neutral, radical anion, dianion, and cation, respectively, are also of interest for extending the palette of colors of molecular electrochromes toward panchromatic color tuning with molecular structure for use in smart windows and displays. Chromophore ; Anthraquinone ; Magenta ; Palette (painting) ; Cyan ; Colored ; Cyclic voltammetry ; Spectral color ; Visible spectrum Pigment Synthesis and Properties ; Conducting polymers and applications ; Electrochemical sensors and biosensors
Authors: Muhammad Imran | Zhenlin Qiu | Ji Ma | Xinliang Feng
Source: National Science Review (article, 2026-03-05)
Field: Chemistry — Organic Chemistry

Carbon-based molecular qubits: a chemical pathway to ambient quantum technologies This Perspective article outlines the design principles, key challenges, and future directions for advancing carbon-based molecular quantum technologies. Quantum chemical ; Key (lock) ; Perspective (graphical) ; Quantum ; Quantum dot ; Quantum chemistry Synthesis and Properties of Aromatic Compounds ; Supramolecular Chemistry and Complexes ; Covalent Organic Framework Applications