jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Raghavendra Shetty | Shyam Kumar Vootla | Nilima Thosar | Tarun walia | Vijay Desai | Anas Al Jaada | Elias Berdouses | Kusai Baroudi | Anup Hemant Eden | Apurva Mishra | Sunaina Shetty Yadadi
Source: Frontiers in Dental Medicine (article, 2026-01-05)
Field: Materials Science — Biomaterials

Biophysical properties and antimicrobial efficacy of a novel Silk Sericin Mineral Trioxide Aggregate This research provides concrete evidence that the innovative combination of MTA and silk protein enhances antimicrobial efficacy, making it a promising biomaterial for use as a medicament in endodontic procedures. Sericin ; Antimicrobial ; Mineral trioxide aggregate ; Biomaterial ; Aggregate (composite) ; Root Canal Filling Materials Silk-based biomaterials and applications ; Endodontics and Root Canal Treatments ; Advanced Drug Delivery Systems
Authors: Soyoung Park | Hyo‐Jun Lee
Source: Bulletin of the Korean Chemical Society (article, 2026-02-01)
Field: Chemistry — Organic Chemistry

Emerging applications of the tropylium ion as reagent, catalyst, and chromophore Abstract The cycloheptatrienyl (tropylium) ion is a planar, fully conjugated seven‐membered carbocycle containing six π‐electrons. It features a delocalized positive charge, making it a one‐carbon homolog of benzene. Owing to its unique electronic structure and facile accessibility, the tropylium ion has recently attracted increasing attention as a versatile reagent in organic synthesis. It has been employed as a Lewis acid and an oxidant in various organic transformations. Furthermore, tropylium‐based compounds have emerged as functional materials, including organic dyes and stimuli‐responsive systems. This review summarizes recent developments in tropylium‐mediated organic synthesis and highlights the intriguing properties and potential applications of tropylium ion derivatives. Delocalized electron ; Chromophore ; Conjugated system ; Ion ; Reagent Synthesis and Properties of Aromatic Compounds ; Molecular Sensors and Ion Detection ; Fluorine in Organic Chemistry
Authors: Ioannis Kolotouros | Adithya Sireesh | Stuart Ferguson | Sean Thrasher | Petros Wallden | Julien Michel
Source: ArXiv.org (article, 2026-01-08)
Field: Materials Science — Materials Chemistry

Quantum Elastic Network Models and their Application to Graphene Molecular dynamics simulations are a central computational methodology in materials design for relating atomic composition to mechanical properties. However, simulating materials with atomic-level resolution on a macroscopic scale is infeasible on current classical hardware, even when using the simplest elastic network models (ENMs) that represent molecular vibrations as a network of coupled oscillators. To address this issue, we introduce Quantum Elastic Network Models (QENMs) and utilize the quantum algorithm of Babbush et al. (PRX, 2023), which offers an exponential advantage when simulating systems of coupled oscillators under some specific conditions and assumptions. Here, we demonstrate how our method enables the efficient simulation of planar materials. As an example, we apply our algorithm to the task of simulating a 2D graphene sheet. We analyze the exact complexity for initial-state preparation, Hamiltonian simulation, and measurement of this material, and provide two real-world applications: heat transfer and the out-of-plane rippling effect. We estimate that an atomistic simulation of a graphene sheet on the centimeter scale, classically requiring hundreds of petabytes of memory and prohibitive runtimes, could be encoded and simulated with as few as $\sim 160$ logical qubits. Quantum ; Planar ; Computation ; Graphene ; Hamiltonian (control theory) ; Phonon ; Computational complexity theory ; Molecular dynamics Machine Learning in Materials Science ; Quantum many-body systems ; Quantum Computing Algorithms and Architecture
Authors: Rakesh Puttreddy | Abhishek Pathak | Khai‐Nghi Truong | Sergi Burguera | Antonio Frontera | Antonio Coluccia | Giovanna Poce | Varpu Marjomäki | Kari Rissanen
Source: ChemistryEurope (article, 2026-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Halogen Bonding in Halopyridine‐Copper(II) Complexes: A Comprehensive Solid‐State and Interaction Study with Human Serum Albumin Fifty‐four halopyridines were classified into six series based on halogen substituent positions at ortho , meta , and para to the pyridinic nitrogen. Complexation of these halopyridines with CuCl 2 and CuBr 2 from acetonitrile and ethanol resulted in 158 X‐ray structures, including five mixed‐ligand‐Cu(II) complexes. The dataset provides generalizable insights into coordination structures governed by the halogen atom and position. Bonding and structural analysis across the six halopyridine series, considering bond lengths, angles, and coordination geometries, reveals no more than 19 distinct structural motifs. Across this diverse structural landscape, each halopyridine series adopts a maximum of six coordination structure motifs. The halogen position determines whether crystallization yields single crystals or non‐crystalline solids. The ortho ‐halogens display unique dual properties. Their σ ‐hole participates in the CX···Cl/BrCu (X = F, Cl, Br, I) halogen bonding, while their electron‐belt simultaneously participates in intramolecular CX···Cu interactions, influencing whether ortho ‐halogens adopt cis ‐ or trans ‐arrangements in Cu(II) complexes. The density functional theory‐computed energies of C–X···Cu interactions vary from 1 to 4 kcal mol − 1 , depending on the halogen atom identity. Docking studies with human serum albumin reveal stabilizing protein‐halopyridine‐Cu(II) interactions. These findings provide a framework for the rational design of halopyridine‐Cu(II) complexes for applications in materials and bioinorganic chemistry. Human serum albumin ; Halogen bond ; Intramolecular force ; Halogen ; Substituent ; Acetonitrile ; Density functional theory Crystallography and molecular interactions ; Metal complexes synthesis and properties ; Crystal structures of chemical compounds
Authors: Yan Gao | Zhongliang Zhu | Lianyu Wang | Jiyuan Ke | Liwen Niu
Source: Frontiers in Microbiology (article, 2026-01-14)
Field: Materials Science — Materials Chemistry

Structural basis for the allosteric regulation and catalytic mechanism of Staphylococcus aureus UMP kinase <i>Staphylococcus aureus</i> uridine monophosphate kinase (saUMPK) functions as a hexameric enzyme that catalyzes the reversible reaction: Mg<sup>2+</sup> ⋅ ATP + UMP ↔ Mg<sup>2+</sup> ⋅ ADP + UDP. As a key enzyme in pyrimidine metabolism with no detectable homologs in eukaryotes, saUMPK represents an attractive antibacterial target. In this study, we determined crystal structures of saUMPK in complex with various nucleotides, including UMP (3.26 Å), UDP (2.75 Å), GTP (2.88 Å), UTP (2.30 Å), ATP/GTP (2.88 Å), and ATP/UMP (2.57 Å), and performed complementary biochemical assays. Structurally, our analyses revealed several key findings: (1) We captured a previously unobserved apo-like conformation of saUMPK; (2) We identified key residues involved in UMP recognition and revealed the substrate-binding plasticity at the ATP donor site; (3) We uncovered that the allosteric site accommodates different nucleotides through a conserved network of basic residues (R101, R119, R122, K126, and R128). Notably, both the type and number of bound nucleotides cooperatively regulate the final conformational state of the saUMPK hexamer. GTP molecules fully occupy the allosteric sites, stabilizing the open conformation and preserving the global threefold symmetry. In contrast, UTP, ATP, or UDP only partially occupy the allosteric sites, resulting in a loss of this symmetry, while ATP or UDP binding further induces a U-shaped closed conformation of the hexamer. Site-directed mutagenesis identified key residues critical for enzymatic activity. These insights provide a foundation for designing broad-spectrum inhibitors targeting UMP kinase from <i>Staphylococcus aureus</i> and related Gram-positive bacteria. Allosteric regulation ; GTP' ; Nucleotide ; Transferase ; Mutagenesis ; Enzyme ; Kinase ; Allosteric enzyme ; Uridine diphosphate Enzyme Structure and Function ; Biochemical and Molecular Research ; Microbial Natural Products and Biosynthesis
Authors: Haiming Chen | Hui Li | Wenkai Zhao | Lan Cao | Wen Yang | Guangyi Lin
Source: Journal of Applied Polymer Science (article, 2026-02-13)
Field: Materials Science — Polymers and Plastics

Strong Interface and High Dispersion of Silica Engineered by Polydopamine and Epoxidized Elastomer ABSTRACT In the tire industry, silica is gradually replacing carbon black as a filler. However, silica has poor dispersibility in rubber and weak interfacial interactions with the matrix. Traditional silane coupling agents used to modify silica generate volatile organic compounds (VOCs). To address these challenges, this study first coated silica with polydopamine to provide an organic grafting platform for subsequent reactions, and then graft‐modified it using epoxidized solution‐polymerized styrene‐butadiene rubber (ESSBR). In this study, SiO 2 @ESSBR organic hybrid materials were prepared, and silica‐filled rubber composites without silane coupling agents were fabricated using wet mixing technology. The effects of ESSBR on the properties of the rubber composites were investigated. The results show that ESSBR was successfully grafted onto the polydopamine‐modified silica surface through covalent bonds, enhancing the interfacial interactions between the filler and the rubber matrix while improving hydrophobicity and dispersibility. With an increase in the grafting amount of ESSBR, the tensile strength and tear strength of the rubber composites improved, the Payne effect weakened, rolling resistance decreased, and wet skid resistance enhanced. Compared to ESBR/SiO 2 composites, the tensile strength, tear resistance, and wet skid resistance increased by 43.9%, 24%, and 27%, respectively, while rolling resistance decreased by 7.31%. This study provides an effective strategy for designing high‐performance rubber materials for environmentally friendly green tire treads. Natural rubber ; Tear resistance ; Ultimate tensile strength ; Elastomer ; Precipitated silica ; Silane ; Grafting ; Dispersion (optics) Polymer Nanocomposites and Properties ; Polymer Surface Interaction Studies ; Polymer composites and self-healing
Authors: Dexin Chen | Yun‐Lan Li | Ru-Yan Li | Wenwen Qin | Hai-Ling Wang | Hua-Hong Zou | Fu-Pei Liang | Zhong‐Hong Zhu
Source: Nano Research (article, 2026-01-16)
Field: Materials Science — Materials Chemistry

Dynamic conformational changes in the molecular rotor of the triangular-shaped AIEgens linker enable diversification of Ln-MOFs with a family of three-connected networks By regulating reaction conditions to manipulate the twisting angle or conformational changes of the molecular rotor modules in triangular-shaped aggregation-induced emission luminogens (AIEgens) can induce the formation of lanthanide metal-organic frameworks (<strong>Ln-MOFs</strong>) with 3,8-c, 3<sup>2</sup>,8-c, and 3<sup>3</sup>,11-c connected network structures, significantly enriching the 3-c connected network family. This work, to our knowledge, is the first to reveal that alterations in the twist angles of molecular rotor modules in triangular-shaped AIEgens can lead to a serial expansion of the family of topological networks based on 3-c connections. Surprisingly, both <strong>Eu-MOF</strong> and <strong>Tb-MOF</strong> display linear temperature responses with varying sensitivities in the high and low temperature regions, respectively, facilitating the construction of a dual-region ratiometric fluorescence thermometer. What is more noteworthy is that <strong>Tb-MOF</strong> can be easily and efficiently fabricated into thin films, maintaining stable and bright yellow-green luminescence even after multiple foldings, which demonstrates its excellent mechanical flexibility and processability potential. This study not only charts a new course for expanding the topological network structure of <strong>Ln-MOFs</strong> through dynamic AIEgens but also broadens the horizons for the optical applications of multifunctional <strong>Ln-MOFs</strong> emitters. Linker ; Flexibility (engineering) ; Molecular switch ; Luminescence ; Rotor (electric) ; Topology (electrical circuits) ; Molecular machine ; Excitation Luminescence and Fluorescent Materials ; Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications
Authors: Shohei Horike | Qingshuo Wei
Source: Synthetic Metals (article, 2026-01-21)
Field: Materials Science — Materials Chemistry

Reliable CNT thermoelectric modules enabled by flexible printed circuit board integration for self-powered IoT sensors Carbon nanotube (CNT)-based thermoelectric (TE) materials have emerged as promising candidates for low-grade heat harvesting in self-powered Internet of Things (IoT) devices. However, the practical deployment of CNT-film TE modules has been hindered by two critical fabrication challenges, namely short circuits caused by the CNT whiskers that are generated during film dicing, and structural misalignment arising from manual stacking. In this study, a reliable TE module architecture is presented, which integrates n-type CNT films with a flexible printed circuit board (F-PCB) substrate, the latter of which functions simultaneously as an electrical interconnect and an effective insulating layer. A 50-pair TE module fabricated using this approach exhibited an open-circuit voltage of >20 mV and a maximum output power of >20 μW under a temperature difference of ~50 K. When connected to a commercial direct current (DC)-to-DC converter, the module successfully powered a Bluetooth Low Energy (BLE) temperature sensor, enabling real-time wireless data transmission to a smartphone. These results demonstrate that F-PCB-integrated CNT TE modules offer a high-yield, robust, and practical solution for sustainable self-powered IoT sensing technologies. • n-Type CNT films were integrated with an F-PCB substrate to produce a TE module • F-PCB functions as an electrical interconnect and an effective insulating layer • A 50-pair TE module delivered >20 mV and >20 μW under a 50 K temperature gradient • The TE module powered a BLE temperature sensor via a commercial DC-to-DC converter • This module offers robust, practical solutions for self-powered IoT sensing applications Fabrication ; Printed circuit board ; Interconnection ; Carbon nanotube ; Thermoelectric effect ; Substrate (aquarium) ; Energy harvesting ; Electronic circuit ; Thermoelectric generator ; Bluetooth Advanced Thermoelectric Materials and Devices ; Carbon Nanotubes in Composites ; Advanced Sensor and Energy Harvesting Materials
Authors: Yunqiu Zhou | Guishan Hu | Jingsi Yuan | Xiang Zhang | Jingwei Hou | Xueli Cao | Yatao Zhang | Shi-Peng Sun | Bart Van der Bruggen | Junyong Zhu
Source: Nature Communications (article, 2026-02-27)
Field: Materials Science — Materials Chemistry

Ultramicroporous covalent organic framework membranes with fortified hydrogen-bond networks for high-performance desalination The increasing global reliance on alternative water sources underscores the critical need for enhanced desalination efficacy. Covalent organic frameworks (COFs), with their ordered porosity and tunable architectures, hold immense potential for next-generation desalination membranes. However, current COF membranes often fail in efficient seawater desalination due to pore sizes largely exceeding hydrated monovalent ion dimensions. Here we present a structurally stable, ultramicroporous COF membrane for low-pressure reverse osmosis (RO) desalination, engineered through a hydrogen-bond fortification strategy. Rational introduction of phenolic hydroxyl adjacent to aldehyde moieties yielded β-ketoenamine configurations enriched with hydrogen bonds, promoting AB-stacking and enhanced crystallinity in Tp-Bth COF membranes. The resultant COF membranes achieved 99.6% sodium chloride rejection with 1.7 L m<sup>-2</sup> h<sup>-1</sup> bar<sup>-1</sup> water permeability at 15 bar, demonstrating high-performance low-pressure RO desalination. Notably, these membranes exhibited high acid resistance, retaining their initial performance after 30 days in a solution at pH 3. This work demonstrates a hydrogen-bond-mediated strategy to precisely tailor COF pore architecture for high-performance desalination. Membrane ; Desalination ; Covalent organic framework ; Nanofiltration ; Reverse osmosis ; Porosity ; Covalent bond ; Crystallinity ; Adsorption Covalent Organic Framework Applications ; Membrane Separation Technologies ; Membrane Separation and Gas Transport
Authors: R. Fonte | Isabella Bolognino | Federica Sommonte | Simona Serratì | Rossella Fasano | Ilaria Arduino | Rosa Maria Iacobazzi | Nunzio Denora | Paola Perego | Giacomina Rossi | Diego Tosi | Letizia Porcelli | Amalia Azzariti
Source: Discover Nano (article, 2026-03-04)
Field: Materials Science — Biomaterials

Nanoparticle based siRNA therapeutics for ovarian cancer overcoming drug resistance and future directions Recently, nanomedicine has made significant advancements, opening exciting new possibilities for treating a wide range of diseases. In this field, novel drug delivery systems (DDSs) are among the most noteworthy developments. The primary objective of DDSs is to ensure that treatments reach the intended targets while minimising adverse effects. In this context, nanoparticle (NP)-based DDSs have shown remarkable potential in oncology, particularly for ovarian cancer (OC), the deadliest type of gynecological cancer due to its mortality rate and the occurrence of treatment resistance. In this review, we provide a comprehensive description of the different types of NPs being explored for OC treatment, with a special emphasis on their involvement in delivering small interfering RNA (siRNA) treatments. We review various NP platforms shedding light on how they enhance drug stability, enable controlled release, and reduce toxicity. We also explore the techniques used to synthesise these NPs, emphasizing how modifying their physical and chemical properties can improve their ability to target cancer cells effectively. We also discuss the importance of 3D-tumor models, which more accurately replicate the complexity of real tumors. This enables us to examine the ability of NPs to penetrate tumors and consequently therapies are delivered in a setting that really resembles real-life situations. Recent advances in RNA-based therapeutics through DDS offer a highly targeted approach to shutting down oncogenes and drug resistance mechanisms, making them a powerful strategy to complement conventional treatments. The analysis of clinical trials results indicate a requirement for further studies in order to refine the clinical applications of drugs based on siRNAs. Despite the ongoing challenges, NP-based DDSs are paving the way for more precise and personalized OC treatments. Ovarian cancer ; Drug resistance ; Drug ; Cancer ; Targeted drug delivery Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Extracellular vesicles in disease
Authors: Needa A. Bahkali | Rhodanne Nicole A. Lambarte | Terrence S. Sumague | Turki M. Dawoud | Khalid S. Almaary | Abdurahman A. Niazy
Source: Frontiers in Cellular and Infection Microbiology (article, 2026-01-02)
Field: Chemistry — Organic Chemistry

Busulfan inhibits Pseudomonas aeruginosa growth and reduces biofilm biomass and pyocyanin production Overall, busulfan demonstrates antimicrobial activity against <i>P. aeruginosa</i>, particularly through its effects on virulence factors. These preliminary results support the potential value of busulfan for repurposing, although further studies are needed to clarify its mechanism and therapeutic relevance. Biofilm ; Pseudomonas aeruginosa ; Busulfan ; Virulence ; Antimicrobial ; Pyocyanin ; Biomass (ecology) Antimicrobial agents and applications ; Bacterial biofilms and quorum sensing ; Antibiotic Resistance in Bacteria
Authors: Naja Hasoon K.T. | Unnikrishnan Gopalakrishna Panicker
Source: RSC Advances (article, 2026-01-01)
Field: Materials Science — Biomaterials

Beyond fossil plastics: next-generation PLA-based bio-packaging for industrial applications – advances, challenges, and data-driven insights The accumulation of conventional plastics has increased the need for sustainable alternatives, particularly those derived from renewable resources. Among these, polylactic acid (PLA)-based industrial materials have emerged as prominent candidates for replacing conventional plastics in various applications. PLA, a biodegradable and compostable polymer synthesized from renewable resources, such as cornstarch and sugarcane, offers several advantages, including environmental friendliness and lower greenhouse gas emissions. This review examines the current state of PLA-based bio-packaging materials, focusing on their features, production processes, and performance in comparison to traditional plastics. This review discusses advancements in PLA technology, including routes for enhancing its mechanical strength, thermal stability, and barrier properties, which are critical for its application in various packaging scenarios. Additionally, this review addresses the challenges associated with PLA, including its limited availability, higher cost compared to conventional plastics, and issues related to its end-of-life disposal and recycling. Fossil fuel ; Industrial Revolution ; Industrial production ; Industrial ecology biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging ; Advanced Cellulose Research Studies
Authors: Zhiyuan Xie | Nobuaki Oyamada | Francesco Ciccarello | Valeria Vento | Wen Chen | Christophe Galland
Source: ACS Photonics (article, 2026-03-23)
Field: Chemistry — Spectroscopy

Continuous-Wave, High-Resolution, Ultrabroadband Mid-Infrared Nonlinear Spectroscopy with Tunable Plasmonic Nanocavities Vibrational sum- and difference-frequency generation (SFG and DFG) spectroscopy probes the nonlinear response of interfaces at mid-infrared (MIR) wavelengths while detecting upconverted signals in the visible. Recent work has moved from large-area films and colloids to nanoscale structures using dual-resonant plasmonic nanocavities that coconfine light and matter in deep-subwavelength volumes. Here we implement high-resolution (<1 cm–1), continuous-wave ultrabroadband SFG, DFG, and four-wave mixing (FWM) coherent spectroscopy from 860 to 1670 cm–1 on dual-resonant antennas under ambient conditions. Using a commercial, broadly tunable quantum-cascade laser and eliminating geometric phase matching simplify acquisition and expand spectral reach. The resulting spectra exhibit coherent interference between resonant (vibrational) and nonresonant (electronic) contributions to the effective χ(2), previously accessible only under fs/ps excitation. Simultaneous measurement of SFG and DFG enables a ratiometric analysis that suppresses common-mode drifts and helps reveal vibrational resonances. We demonstrate versatility and reproducibility across several analytes that span distinct relative strengths of vibrational vs electronic nonlinearities. Together, these capabilities position our approach as a scalable route to multiplexed, high-resolution MIR sensing and a practical basis for chip-level, label-free coherent spectroscopy. It opens a feasible path toward single- and few-molecule optomechanical studies using nanoscale trapping strategies. Plasmon ; Spectroscopy ; Nanoscopic scale ; Sum-frequency generation ; Coherent spectroscopy ; Mixing (physics) ; Nonlinear optics ; Nonlinear system ; Laser Spectroscopy and Laser Applications ; Spectroscopy and Quantum Chemical Studies ; Plasmonic and Surface Plasmon Research