jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Marek Kerda | Daria Nawrot | Petr Šlechta | Mirek Domanský | Alan Askari | Hanieh Kamangar | Ondřej Janďourek | Klára Konečná | Pavla Paterová | Ingrid Hlbočanová | Miloslav Macháček | Matteo Mori | Fiorella Meneghetti | Martin Doležal | Jan Zítko | Ghada Bouz
Source: ChemMedChem (article, 2025-04-16)
Field: Chemistry — Organic Chemistry

Novel Quinazolinones Active against Multidrug‐Resistant <i>Mycobacterium Tuberculosis:</i> Synthesis, Antimicrobial Evaluation, and in Silico Exploration of Penicillin‐Binding Protein 1A as a Potential Target Quinazolinone derivatives have emerged as promising scaffolds in antimicrobial drug discovery. This work focuses on the design, synthesis, and evaluation of novel quinazolinone-based compounds and predicts their potential to interact with mycobacterial penicillin-binding proteins (PBPs). Relying on established structure-activity relationships of antibacterial quinazolinones, a total of 53 compounds belonging to three different structural types are synthesized and biologically evaluated for antimycobacterial, antibacterial, and antifungal activities. Biological evaluations reveal selective efficacy against Mycobacterium tuberculosis with minimum inhibitory concentrations (MICs) as low as 6.25 μg mL<sup>-1</sup> for some derivatives, and this activity is preserved against drug-resistant strains. Molecular docking studies suggest a potential allosteric binding site in mycobacterial PBP 1A (PonA1, UniProt ID: P71707), and subsequential molecular dynamics confirm stable binding with key stabilizing interaction between the carbonyl oxygen of the quinazolinone and either ARG399 or ASP474. These findings suggest quinazolinone derivatives as viable candidates for further development as non-β-lactam PBP inhibitors, addressing the urgent need for new antitubercular therapies. Quinazolinone ; Antimycobacterial ; Mycobacterium tuberculosis ; In silico ; Antimicrobial ; Penicillin binding proteins ; Chemistry ; Docking (animal) ; Allosteric regulation ; Virtual screening ; Microbiology ; Tuberculosis ; Antibiotics ; Computational biology ; Pharmacology ; Drug discovery ; Penicillin ; Biology ; Combinatorial chemistry ; Biochemistry ; Medicine ; Receptor Quinazolinone synthesis and applications ; Tuberculosis Research and Epidemiology ; Cancer therapeutics and mechanisms
Authors: Koyal Garg | Erin Whitteck
Source: ChemRxiv (preprint, 2025-05-09)
Field: Chemistry — Physical and Theoretical Chemistry

Enhancing Understanding of Biomedical Polymers through a KEEN Module: A Case Study in Organic Chemistry Education This study explores the transformative potential of experiential learning modules in engineering education by presenting a case study on implementing and evaluating a Kern Entrepreneurial Engineering Network (KEEN) module focused on the properties and application of biomedical polymers. The module aimed to enhance students’ understanding of the structure-function relationship of synthetic polymers and their relevance to biomedical applications while fostering an entrepreneurial mindset. Our findings reveal a positive impact of the module on students' quiz performance and a significant improvement in their understanding of the covered concepts. Furthermore, the study demonstrates the module's influence on students’ self-confidence. Additionally, the study highlights the positive student engagement and active participation observed throughout the module. These outcomes emphasize the importance of integrating experiential learning modules into engineering curricula to enhance critical thinking, problem-solving skills, and interdisciplinary perspectives. Polymer ; Chemistry ; Chemistry education ; Engineering ethics ; Nanotechnology ; Engineering ; Organic chemistry ; Materials science ; Epistemology ; Philosophy Various Chemistry Research Topics
Authors: Yiping Bao | J.Y. Zhuang | Minmin Zhu
Source: Journal of Advanced Ceramics (article, 2025-07-20)
Field: Materials Science — Ceramics and Composites

Humidity-assisted scalable production of colossal crack-free ceramics for electromechanical applications Electromechanical ceramics, owing to their large electrostrain and low hysteresis, have emerged as a promising approach for advancing high-precision transducer applications. Although tremendous efforts have been made to synthesize colossal, crack-free ceramics, this remains a key challenge. To address this issue, we developed a facile, time-efficient, and humidity-assisted method to synthesize a series of colossal lead-free ceramics, including BaTiO<sub>3</sub>, (Ba,Sr)TiO<sub>3</sub>, Ba(Zr,Ti)O<sub>3</sub>, (Bi,Na)TiO<sub>3</sub>, and (K,Na)NbO<sub>3</sub>. Their microstructure, as well as their dielectric and ferroelectric properties, were subsequently investigated. Our analysis reveals that humidity not only lowers the drying temperature to as low as 20 °C, but also significantly reduces the processing time, allowing for the fabrication of monolithic ceramics as large as 10 × 10 cm. Additionally, a tunable dielectric constant ranging from 489.3 to 4215.7 can be achieved simply by adjusting the porosity. Moreover, these electromechanical ceramics exhibit excellent electrostrictive performance under AC bias, with a strain of ~ 0.46%, corresponding to an electrostrictive coefficient of 125 nm2V-2. Our work offers a scalable and cost-effective strategy to achieve wafer-scale crack-free ceramics, thereby providing the new opportunity for the development of actuator, sensor, motor, and transducer. Structural material ; Materials science ; Ceramic ; Production (economics) ; Humidity ; Composite material ; Forensic engineering ; Metallurgy ; Engineering Advanced ceramic materials synthesis ; Innovations in Concrete and Construction Materials
Authors: Marcel Weichel | Martin Reder | Simon Daubner | Julian Klemens | David Burger | Philip Scharfer | Wilhelm Schabel | Britta Nestler | Daniel Schneider
Source: ArXiv.org (preprint, 2025-01-17)
Field: Materials Science — General Materials Science

Modeling the drying process in hard carbon electrodes based on the phase-field method The present work addresses the simulation of pore emptying during the drying of battery electrodes. For this purpose, a model based on the multiphase-field method (MPF) is used, since it is an established approach for modeling and simulating multiphysical problems. A model based on phase fields is introduced that takes into account fluid flow, capillary effects, and wetting behavior, all of which play an important role in drying. In addition, the MPF makes it possible to track the movement of the liquid-air interface without computationally expensive adaptive mesh generation. The presented model is used for the first time to investigate pore emptying in real hard carbon microstructures. For this purpose, the microstructures of real dried electrodes are used as input for the simulations. The simulations performed here demonstrate the importance of considering the resolved microstructural information compared to models that rely only on statistical geometry parameters such as pore size distributions. The influence of various parameters such as different microstructures, fluid viscosity, and the contact angle on pore emptying are investigated. In addition, this work establishes a correlation between the capillary number and the breakthrough time of the solvent as well as the height difference of the solvent front at the time of breakthrough. The results indicate that the drying process can be optimized by doping the particle surface, which changes the contact angle between the fluids and the particles. Process (computing) ; Field (mathematics) ; Phase (matter) ; Carbon fibers ; Electrode ; Materials science ; Process engineering ; Environmental science ; Computer science ; Engineering physics ; Engineering ; Physics ; Mathematics ; Composite material Material Properties and Applications ; Iterative Learning Control Systems ; Advanced Control Systems Optimization
Authors: Willem Gispen | Peter G. Bolhuis | Marjolein Dijkstra
Source: The Journal of Chemical Physics (article, 2025-04-01)
Field: Materials Science — Polymers and Plastics

Kinetic phase diagram for two-step nucleation in colloid–polymer mixtures Two-step crystallization via a metastable intermediate phase is often regarded as a non-classical process that lies beyond the framework of classical nucleation theory (CNT). In this work, we investigate two-step crystallization in colloid-polymer mixtures via an intermediate liquid phase. Using CNT-based seeding simulations, we construct a kinetic phase diagram that identifies regions of phase space where the critical nucleus is either liquid or crystalline. These predictions are validated using transition path sampling simulations at nine different relevant state points. When the critical nucleus is liquid, crystallization occurs stochastically during the growth phase, whereas for a crystalline critical nucleus, the crystallization process happens pre-critically at a fixed nucleus size. We conclude that CNT-based kinetic phase diagrams are a powerful tool for understanding and predicting "non-classical" crystal nucleation mechanisms. Nucleation ; Crystallization ; Phase diagram ; Metastability ; Crystallization of polymers ; Materials science ; Phase (matter) ; Colloid ; Phase transition ; Kinetic energy ; Chemical physics ; Work (physics) ; Thermodynamics ; Statistical physics ; Physics ; Chemistry ; Physical chemistry ; Classical mechanics ; Quantum mechanics Polymer crystallization and properties ; Material Dynamics and Properties ; nanoparticles nucleation surface interactions
Authors: Arya Kannathvalappil | Kaifee Sayeed | Baptiste Py | Sabiar Rahaman | Francesco Ciucci | Kavita Pandey
Source: ChemRxiv (preprint, 2025-05-22)
Field: Materials Science — Materials Chemistry

Elucidating Interfacial Charge-Transfer Dynamics of Ti3C2Tx Electrodes via Advanced Distribution of Relaxation Times (DRT) Analysis This study employs Distribution of Relaxation Times (DRT) analysis to elucidate the electrochemical charge dynamics within Ti3C2Tx MXene-based electrodes. Comprehensive electrochemical characterizations, including cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS), were systematically conducted in various electrolytes (H2SO4, Na2SO4, and KOH) and on multiple substrates (fluorine-doped tin oxide, carbon paper, and nickel foam) to evaluate charge storage mechanisms. Through DRT analysis, distinct electron-ion transport dynamics and relaxation processes were effectively differentiated, providing deeper insight into electrolyte-substrate interactions. Results demonstrated that acidic electrolytes (H2SO4) significantly enhanced charge transfer kinetics, while highly porous substrates (nickel foam and carbon paper) improved capacitive behavior. The DRT analysis specifically identified dominant charge-transfer peaks and clarified kinetic limitations, revealing slower dynamics at higher potentials, particularly in Na2SO4. Overall, this study underscores the capability of DRT analysis to systematically unravel complex electrochemical phenomena, highlighting its importance for optimizing MXene-based energy storage systems. Charge (physics) ; Relaxation (psychology) ; Dynamics (music) ; Electrode ; Materials science ; Transfer (computing) ; Distribution (mathematics) ; Chemical physics ; Statistical physics ; Physics ; Computer science ; Mathematics ; Quantum mechanics ; Acoustics ; Medicine MXene and MAX Phase Materials ; Ferroelectric and Negative Capacitance Devices ; Advanced Memory and Neural Computing
Authors: S. O. Riabinin | A. V. Zakharov | M. S. Maistat | S. L. Lihezin
Source: Scientific news of Dahl university (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Adhesive layers in ceramic armor systems: materials, mechanics, and optimization for multi-hit resistance .., Armour ; Adhesive ; Ceramic ; Composite number ; Adhesion High-Velocity Impact and Material Behavior ; Electromagnetic Launch and Propulsion Technology ; Advanced ceramic materials synthesis
Authors: Wenxue Sun | Yan Hu | Yu-Ling Song | Yuhong Huang | Shuyao Cao
Source: Molecules (article, 2025-05-09)
Field: Materials Science — Materials Chemistry

F-p Hybridization-Induced Ferromagnetism for Ultrathin Two-Dimensional Ferromagnetic Half-Metal (EuN) Monolayer: A First-Principles Study By performing first-principles calculations, we predicted a kind of novel ultrathin two-dimensional (2D) ferromagnet, single-atomic-layer EuN. EuN monolayer is a ferromagnetic half-metal with a large band gap of 1.69 eV; Eu ions in EuN are in the highest spin state and have large magnetic moments of 6 μB, much larger compared with the non-rare-earth (RE) metal ions. The magneto-crystalline anisotropy energy (MCE) of EuN monolayer is -3.72 meV per Eu ion, which is much higher than that of CrI<sub>3</sub> monolayer (0.685 meV per Cr ion); the magnetic dipolar energy (MDE) enhances magnetic anisotropy for EuN monolayer; large magnetic anisotropy energy (MAE) is beneficial to stabilizing the long-range ferromagnetic ordering. More importantly, different from many RE metal monolayers, hybridization between Eu-f and N-p orbitals induces ferromagnetism for EuN monolayer; the Curie temperature of EuN monolayer is above the liquid-nitrogen temperature (100 K). Additionally, the Curie temperature of EuN monolayer increases with increasing biaxial strain due to increased f-p hybridization. Monolayer ; Ferromagnetism ; Condensed matter physics ; Curie temperature ; Magnetic anisotropy ; Magnetic moment ; Materials science ; Anisotropy ; Chemistry ; Magnetization ; Physics ; Nanotechnology ; Magnetic field ; Optics 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Fang Wang | Zeyang Tang | Zaixin Song | E Zhou | Mingzhen Li | Xinsong Zhang
Source: Energies (article, 2025-07-25)
Field: Materials Science — Materials Chemistry

Insulation Condition Assessment of High-Voltage Single-Core Cables Via Zero-Crossing Frequency Analysis of Impedance Phase Angle To address the limitations of low detection efficiency and poor spatial resolution of traditional cable insulation diagnosis methods, a novel cable insulation diagnosis method based on impedance spectroscopy has been proposed. An impedance spectroscopy analysis model of the frequency response of high-voltage single-core cables under different aging conditions has been established. The initial classification of insulation condition is achieved based on the impedance phase deviation between the test cable and the reference cable. Under localized aging conditions, the impedance phase spectroscopy is more than twice as sensitive to dielectric changes as the amplitude spectroscopy. Leveraging this advantage, a multi-parameter diagnostic framework is developed that integrates key spectral features such as the first phase angle zero-crossing frequency, initial phase, and resonance peak amplitude. The proposed method enables quantitative estimation of aging severity, spatial extent, and location. This technique offers a non-invasive, high-resolution solution for advanced cable health diagnostics and provides a foundation for practical deployment of power system asset management. Phase angle (astronomy) ; Electrical impedance ; Dielectric spectroscopy ; Phase (matter) ; Amplitude ; Power cable ; Zero crossing ; Acoustics ; Voltage ; Impedance parameters ; Materials science ; Electrical engineering ; Engineering ; Optics ; Physics ; Composite material High voltage insulation and dielectric phenomena ; Electrical Fault Detection and Protection ; Integrated Circuits and Semiconductor Failure Analysis
Authors: Mallika Phull | Amjad Ali | J.S. Brar | Amit Mishra | Banibrata Maity
Source: Nanoscale (article, 2025-12-05)
Field: Materials Science — Materials Chemistry

Sustainable carbon dot-based fluorosensor integrated with a microcontroller-driven portable device for on-site nanomolar detection of picric acid This study reports the development of a microcontroller-based, portable fluorometric sensing device for the rapid and highly sensitive detection of picric acid (PA), a hazardous nitroaromatic explosive. The sensor utilizes biomass-derived carbon dots synthesized from watermelon extract (<i>Citrullus lanatus</i>) <i>via</i> a sustainable, hydrothermal green synthesis route, free of toxic reagents or additives. The resulting water-soluble carbon dots (W-CDs) exhibit strong cyan fluorescence under UV light with a high quantum yield of 29%. Comprehensive characterizations using FTIR, XRD, HRTEM, Raman, XPS, UV-Vis, steady-state, and time-resolved fluorescence spectroscopy, confirmed their structural, morphological, and optical properties. These W-CDs serve as an effective "turn-off" fluorescent probe for PA, achieving an ultra-low detection limit of 4.17 nM in aqueous solution. The integration of W-CDs into a portable device enables real-time, on-site detection, with results closely matching standard laboratory measurements. Selectivity studies confirmed minimal interference from other analytes in complex samples. Additionally, an AND logic gate was implemented using the fluorescence response, highlighting the system's potential for intelligent chemical sensing. This work demonstrates the integration of eco-friendly nanomaterial synthesis with low-cost device engineering, offering a practical platform for environmental monitoring and explosive detection. Picric acid ; Fluorescence ; Detection limit ; Analyte ; Carbon fibers ; Quantum dot ; Nanomaterials ; Aqueous solution ; Carbon quantum dots Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis ; Melamine detection and toxicity
Authors: Trevor T. Tuma | Margaret Johnson | Peggy Brickman
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-11-21)
Field: Chemistry — Physical and Theoretical Chemistry

How do selective serotonin reuptake inhibitors effect metabolism? A lesson for teaching non-majors about enzymes and metabolic pathways Abstract Understanding foundational concepts in molecular biology and biochemistry can be challenging for many college students. For non-science majors, an introductory biology course may be their sole exposure to college-level science and only opportunity to learn about enzymes and metabolism. Framing these topics within issues that are personally relevant can make the material more meaningful and impactful for non-majors. There is a need to develop curricula that instructors of large-enrollment introductory biology courses can use to teach non-biology majors about enzymes and metabolism. Here, we designed and implemented a lesson that integrates enzyme function and metabolism within the context of selective serotonin reuptake inhibitors (SSRIs). SSRIs are a widely prescribed class of antidepressants whose efficacy can be influenced by enzymes. Genetic polymorphisms in the genes encoding these enzymes can result in individual differences in metabolic responses and lead to medication-induced weight gain. Framing the content in this way allows non-major students to connect enzyme function to genetics, energy balance, and metabolic processes through a health-related, societally relevant issue. In our lesson, students engaged in collaborative learning activities that emphasized interpreting biological data, graphing, and scientific reasoning. Pre- and post-assessment data from a conceptual inventory showed learning gains that exceeded baseline data and were greater than those observed with the traditional curriculum. Students also reported a more coherent understanding of enzyme function and a greater appreciation of the content’s relevance to their own lives. This lesson provides an example of embedding biochemical concepts in real-world contexts for students who are non-science majors. Framing (construction) ; Metabolic pathway ; Context (archaeology) ; Metabolic network ; Function (biology) ; Enzyme Various Chemistry Research Topics ; Science Education and Pedagogy ; Innovative Teaching Methods
Authors: Inês Dias | Lurdes Gano | Sı́lvia Chaves | M. Amélia Santos
Source: Preprints.org (preprint, 2025-02-20)
Field: Materials Science — Materials Chemistry

Gadolinium Complex with a Tris-Hydroxypyridinone as an Input for New Imaging Probes: Thermodynamic Stability, Molecular Modeling and Biodistribution The development of gadolinium-based magnetic resonance imaging (MRI) contrast agents (CAs) is a highly challenging and demanding research field in metal-coordination medicinal chemistry. The recognized high capacity of hydroxypyridinone (HOPO)-based compounds to coordinate Gd(III) led us to evaluate a set of physic-chemical-biological properties of a new Gd(III)-complex with an hexadentate tripodal ligand (H3L), containing three 3,4-HOPO chelating moieties attached to an anchoring cyclohexane backbone. In particular, the thermodynamic stability constants of the complex were evaluated by potentiometry, showing the formation of a high stable (1:1) Gd-L complex (log GdL = 26.59), with full coordination even in acid-neutral pH conditions. Molecular simulations of the Gd(III) complex revealed a minimum energy structure with somehow distorted octahedral geometry, involving full metal hexa-coordination by the three bidentate moieties of the ligand arms, indicating that extra water molecules should be coordinated to the metal ion, an important feature for the CAs (required enhancement of water proton relaxivity). In vivo biodistribution studies with the 67Ga complex, as surrogate of the corresponding Gd complex, showed in vivo stability and rapid excretion from the animal body. Though deserving further investigation, these results may give an input on future perspectives towards new MRI diagnostic agents. Biodistribution ; Gadolinium ; Chemistry ; Organic chemistry ; Biochemistry Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes ; Radiopharmaceutical Chemistry and Applications
Authors: Anastasios Pateras | Luc J. Bourhis | Roger Durst | N. De Jonge | Henry N. Chapman
Source: Research Square (preprint, 2025-05-30)
Field: Materials Science — Surfaces, Coatings and Films

Revealing More with Less: Dose Efficiency in Electron Imaging Chemistry Electron and X-Ray Spectroscopy Techniques ; Nuclear Physics and Applications ; Advanced Electron Microscopy Techniques and Applications
Authors: Masaho Onose | Hidefumi Takahashi | Hajime Sagayama | Yuichi Yamasaki | Shintaro Ishiwata
Source: Institutional Repositories DataBase (IRDB) (article, 2025-05-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Exploration of Metastable A-Site-Ordered Perovskites (Ca,Ba)FeO<sub>3−δ</sub> by Computationally Guided Multistep Synthesis Fe4+イオンを含むペロブスカイト型鉄酸化物は、汎用性の高いヘリカル磁性相として注目されている。Fe4+イオンを有するAFeO3に層状Aサイト秩序構造を導入することにより、新規なヘリカル磁性相が得られる可能性があるが、高圧力領域にわたる合成経路の解明は困難である。ここでは、Fe4+イオンを持つ新しいAサイト秩序型ペロブスカイト型鉄酸化物(Ca,Ba)FeO3-δについて、第一原理計算を援用し、選択した圧力と化学組成における熱力学的安定性を評価した。酸素空孔の有無にかかわらず6種類のAサイト秩序型ペロブスカイトのうち、2種類の酸素欠損型ペロブスカイトCaBaFe2O6-δとCa(Ba0.9Ca0.1)2Fe3O9-δ(δ~1)のみが高圧合成に成功し、DFTベースのconvex-hull計算と一致した。これらのペロブスカイトの圧力に対する安定性を考慮し、常圧でオゾンを用いた低温トポタクチック酸化を行い、酸化ペロブスカイトCaBaFe2O6-δ (δ~0.4) とCa(Ba0.9Ca0.1)2Fe3O9-δ (δ~0.6) を得た。本研究は、高圧を含む多段階合成経路の計算科学的可視化により、豊富な磁性相を持つ新しい準安定ペロブスカイトの探索を加速できることを示している。 Metastability ; Perovskite (structure) ; Ferromagnetism ; Phase diagram Magnetic and transport properties of perovskites and related materials ; Multiferroics and related materials ; Layered Double Hydroxides Synthesis and Applications