jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ladislav Falat | Lucia Čiripová | František Kromka | Viera Homolová | Róbert Džunda | Marcela Motýľová
Source: Coatings (article, 2025-05-15)
Field: Materials Science — Metals and Alloys

Hydrogen Embrittlement Resistance of Ferritic–Pearlitic Pipeline Steel with Non-Electrochemically Deposited Copper- or Nickel–Phosphorus-Based Coating This work deals with the effects of a non-electrochemically deposited copper- or nickel–phosphorus-based coating on the resulting resistance of traditional X42 grade pipeline steel against hydrogen embrittlement (HE). The susceptibility to HE was determined by the evaluation of the hydrogen embrittlement index (HEI) from the results of conventional room-temperature tensile tests using cylindrical tensile specimens. Altogether, three individual material systems were studied, namely uncoated steel (X42) and two coated steels, specifically with either a copper-based coating (X42_Cu) or a nickel–phosphorus-based coating (X42_Ni-P). The HEI values were calculated as relative changes in individual mechanical properties corresponding to the non-hydrogenated and electrochemically hydrogen-precharged tensile test conditions. Both applied coatings considerably improved the hydrogen embrittlement resistance of the investigated steel in terms of decreasing the HEI values related to the changes in the yield stress, ultimate tensile strength, and reduction of area. In contrast, the hydrogenation of both coated systems had detrimental effects on the value of total elongation, which resulted in an increase in the corresponding HEI value. This behavior was likely related to the earlier onset of necking during tensile straining due to strain localizations induced by the coatings’ surface imperfections. The findings from fractographic observations indicated that both studied coatings acted like protective barriers against hydrogen permeation. However, the surface quality in terms of pores and other superficial defects in the considered coatings remains a challenging issue. Materials science ; Metallurgy ; Hydrogen embrittlement ; Copper ; Coating ; Nickel ; Hydrogen ; Composite material ; Corrosion ; Chemistry Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Welding Techniques and Residual Stresses
Authors: Keerti Mishra | Shourya Tripathi | Amrendra K. Tiwari | Rafquat Rana | Pooja Yadav | Manish K. Chourasia
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Cerium-based nanoparticles for neurodegeneration: emerging redox therapeutics beyond pharmaceuticals Delivering therapeutic agents across the blood-brain barrier (BBB) remains a formidable hurdle in the treatment of neurodegenerative diseases, which are primarily driven by mitochondrial dysfunction, oxidative stress, and neuroinflammation. Although our understanding of these disease mechanisms has advanced, effective treatments are still limited due to the restrictive nature of the BBB. In this context, nanotechnology has emerged as a promising approach, offering engineered nanocarriers capable of traversing the BBB and enabling targeted drug delivery to the brain. Amongst the various nanomaterials explored, cerium-based nanoparticles have gained particular attention as promising candidates for neurodegenerative disease therapy. Their multifunctionality stemming from reversible redox behaviour, enzyme-mimicking activity, sustained antioxidant effects, and anti-inflammatory properties, combined with their ability to penetrate the BBB and provide neuroprotection, positions them as a powerful platform for future therapeutic strategies. This review begins with a concise overview of the shared pathological mechanisms underlying neurodegenerative diseases, highlights BBB-related drug delivery challenges, and discusses nanocarrier strategies for brain targeting, focusing on cerium-based nanoparticles. We then delved into the structural features, synthesis techniques, and distinctive redox properties of cerium-based nanomaterials, with emphasis on cerium oxide and cerium vanadate. Their therapeutic potential is explored across Alzheimer's and Parkinson's diseases, as well as in stroke, multiple sclerosis, and glioblastoma. Key insights into their physicochemical properties, BBB permeability, and neuroprotective mechanisms are provided. We also address current limitations, including nanoparticle stability, toxicity, and translational barriers, and conclude with future directions for optimizing cerium-based nanozymes in neurotherapeutics. Nanocarriers ; Drug delivery ; Nanomedicine ; Neuroprotection ; Targeted drug delivery ; Cerium oxide ; Drug ; Biocompatible material Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Alzheimer's disease research and treatments
Authors: Mojdeh Mirshafiei | Ahmad Afshar | Fatemeh Yazdian | Hamid Rashedi | Abbas Rahdar | M. Ali Aboudzadeh
Source: RSC Sustainability (article, 2025-11-19)
Field: Materials Science — Biomaterials

Bacterial cellulose: a sustainable nanostructured polymer for biosensor development BC-based biosensors offer a sustainable and versatile platform for healthcare, environmental, and food safety monitoring, integrating renewable bacterial cellulose with advanced sensing and AI-driven analytical technologies. Biosensor ; Bacterial cellulose ; Cellulose ; Polymer ; Renewable energy Advanced Cellulose Research Studies ; Nanocomposite Films for Food Packaging ; Biosensors and Analytical Detection
Authors: Xuefeng Zhang | Haowei Lin | Muhan Zhang | Yuan Zhou | Jianzhu Ma
Source: Nature Communications (article, 2025-01-02)
Field: Materials Science — Materials Chemistry

A data-driven group retrosynthesis planning model inspired by neurosymbolic programming Deep generative models have garnered significant attention for their efficiency in drug discovery, yet the synthesis of proposed molecules remains a challenge. Retrosynthetic planning, a part of computer-assisted synthesis planning, addresses this challenge by recursively decomposing molecules using symbolic rules and machine-trained scoring functions. However, current methods often treat each molecule independently, missing the opportunity to utilize shared synthesis patterns and repeat pathways, which may contribute from known synthesis routes to newly emerging, similar molecules, a notable challenge with AI-generated small molecules. Our investigation reveals reusable synthesis patterns that augment the reaction template library, resulting in progressively decreasing marginal inference time as the algorithm processes more molecules. Nevertheless, expanding the library enlarges the search space, necessitating investigation into methods for effectively prediction of reactions in retrosynthesis search. Inspired by human learning, our algorithm, akin to neurosymbolic programming, builds upon commonly used multi-step concepts such as cascade and complementary reactions and can evolve from practical experiences, enhancing the prediction model for fundamental and compositional reaction templates. The evolutionary process involves wake, abstraction, and dreaming phases, alternatively extending the reaction template library and refining models for more efficient retrosynthesis. Our algorithm outperforms existing methods, discovers chemistry patterns, and significantly reduces inference time in retrosynthetic planning for a group of similar molecules, showcasing its potential in validating results from generative models. Retrosynthetic analysis ; Computer science ; Artificial intelligence ; Abstraction ; Generative grammar ; Template ; Generative model ; Modularity (biology) ; Machine learning ; Inference ; Chemical space ; Programming language ; Drug discovery ; Bioinformatics ; Chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Software Engineering Research
Authors: Mehul P. Parmar | Sujata Kashyap | Disha P. Vala | Savan S. Bhalodiya | Chirag D. Patel | Joaquina Nogales | Arijit Nandi | Sourav Banerjee | Hitendra M. Patel
Source: European Journal of Medicinal Chemistry (article, 2025-07-03)
Field: Chemistry — Organic Chemistry

Ethanol-mediated one-pot synthesis of 3-phenyl-3,4,5,12-tetrahydrobenzo[4,5]imidazo[2,1-b]quinazolin-1(2H)-ones as PDGFRA inhibitors Establishing novel kinase inhibitors with anticancer properties are key milestones in medicinal chemistry. To this end, the current work reports a new method for the synthesis of novel 3-phenyl-3,4,5,12-tetrahydrobenzo[4,5]imidazo[2,1-b]quinazolin-1(2H)-ones with compound 4p exhibiting potent activity against type III receptor tyrosine kinase PDGFRA. These analogues were designed and prepared through a one-pot three-component reaction of 2-aminobenzimidazole with aryl-/heteryl-aldehydes and 5-phenyl-cyclohexane-1,3-dione in ethanol as a green and reusable solvent at reflux temperature. Being highly cost-effective and atom-efficient, this reaction gave a moderate to excellent yield up to 99 % in pure form without requiring any additional chromatographic technique. The key feature of designed route is achieving a 95 % yield of 4d during gram-scale synthesis. A kinase screening against a panel of 137 kinases revealed that 4p exhibited inhibitory activity against Platelet-derived growth factor receptor A with IC<sub>50</sub> of 1.25 μM. The position of the methyl substituent on the imidazole ring of 4p is important for potency. In silico molecular docking, molecular dynamics simulations, and ADMET prediction reported that 4p and imatinib bind same at site of PDGFRA with potential brain bioavailability. High PDGFRA RNA expression correlates strongly with low- and high-grade glioma suggesting critical oncogenic properties in brain cancer. Compound 4p potently kills all cells including primary patient-derived glioma cell lines suggesting a novel chemical backbone with drug-like potential with improved efficacy compared to clinical PDGFRA inhibitor imatinib. Chemistry ; PDGFRA ; Stereochemistry ; Kinase ; Lead compound ; Docking (animal) ; Combinatorial chemistry ; In vitro ; Biochemistry ; Cancer research Quinazolinone synthesis and applications ; Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles
Authors: Yingxue Zhang | Qiang Wang | Dingkai Hu | Zhenyu Zhu | Dezhi Cao | Hongzhou Gong | Yali Chen | Jiaqiu Li
Source: Applied Organometallic Chemistry (article, 2025-05-14)
Field: Chemistry — Inorganic Chemistry

Adsorption Mechanism of Fluorinated Hydrocarbon Gas Tracers (R134a) on Metal–Organic Frameworks (M‐MOF‐74, M = Mg, Ni, Co) as Novel Adsorbents ABSTRACT In the process of oil and gas field development, gas tracer technology can obtain various information about oil and gas reservoirs, thereby providing a basis for the formulation and adjustment of development plans. However, the low storage efficiency and high transportation risks of gas tracers significantly impact the detection efficiency. Metal–organic frameworks (MOFs), as a class of porous materials with excellent adsorption properties, offer a potential solution to the issues associated with the storage and transportation of gas tracers. In this study, a new series of M‐MOF‐74 (M = Mg, Ni, Co) materials, exhibiting high R134a adsorption performance, were synthesized via an improved solvothermal method. The interactions between M‐MOF‐74 (M = Mg, Ni, Co) and R134a were investigated through a combination of inverse gas chromatography (IGC) and density functional theory (DFT) calculations. To assess the surface properties, a range of polar and nonpolar probes were employed to determine the surface‐dispersive free energy and Lewis acid–base constants of M‐MOF‐74 over a temperature range of 343.15–383.15 K. The results revealed that the surface dispersion free energy of M‐MOF‐74 (M = Mg, Ni, Co) decreases with increasing temperature, with the materials exhibiting amphoteric characteristics, trending toward acidity. The adsorption mechanism of M‐MOF‐74 toward R134a was further elucidated using DFT calculations. Analysis of frontier orbital distributions (HOMO–LUMO), electrostatic potential (ESP), and reduced density gradient (RDG) showed that the surface acidity and basicity of M‐MOF‐74 arise from the inhomogeneous distribution of surface charges. These findings suggest that R134a preferentially adsorbs onto the atoms surrounding the unsaturated metal sites of MOF‐74, with Ni‐MOF‐74 demonstrating a significantly stronger adsorption capacity for R134a. This work provides valuable insights into the mechanisms of R134a adsorption in MOFs. Chemistry ; Metal-organic framework ; Adsorption ; Hydrocarbon ; Inorganic chemistry ; Metal ; Chemical engineering ; Organic chemistry Inorganic Fluorides and Related Compounds ; Metal-Organic Frameworks: Synthesis and Applications ; Phase Equilibria and Thermodynamics
Authors: Luis Martín‐Encinar | Daniele Lanzoni | Andrea Fantasia | Fabrizio Rovaris | Roberto Bergamaschini | Francesco Montalenti
Source: Computational Materials Science (article, 2025-01-11)
Field: Materials Science — Materials Chemistry

Quantitative analysis of the prediction performance of a Convolutional Neural Network evaluating the surface elastic energy of a strained film Convolutional neural network ; Materials science ; Surface (topology) ; Energy (signal processing) ; Artificial neural network ; Computer science ; Artificial intelligence ; Mathematics ; Statistics Machine Learning in Materials Science ; Adhesion, Friction, and Surface Interactions ; Non-Destructive Testing Techniques
Authors: Rafael García-Meseguer | Élise Duboué-Dijon | Sergio Martı́ | J. Javier Ruiz‐Pernía | Damien Laage | Iñaki Tuñón | James T. Hynes
Source: The Journal of Chemical Physics (article, 2025-03-28)
Field: Chemistry — Physical and Theoretical Chemistry

Molecular dynamics simulations for enzymatic hydride-transfer reactions: Defining environmental reaction coordinates to capture transition state diversity It is now well established that the transition state of a chemical reaction is not a single, static structure but rather a distribution of configurations. However, the implications of this distributed nature remain incompletely characterized, particularly for quantum proton and hydride transfer reactions, where variations in donor-acceptor separations at the transition state are key: they can determine whether or not tunneling contributes to the transfer. Consequently, the transition state's characterization critically depends on the chosen reaction coordinate, and several geometry-based and energy-based coordinates have been proposed for empirical valence bond and hybrid QM/MM molecular dynamics simulations of such reactions. Here, we systematically evaluate these coordinates, using a general analytic model for proton- and hydride-transfer reactions alongside important aspects of the enzymatic hydride transfer in formate dehydrogenase as a case study. Our analysis reveals significant limitations of common geometry-based and vertical energy gap coordinates, which often fail to isolate environmental effects and can bias the description of transition states. To address these issues, we propose an equilibrium energy difference coordinate that excludes the rapid fluctuations of the transferring quantum proton or hydride, focusing instead on the environment's polarization. Additionally, we demonstrate that the broad distribution of transition state configurations implies that key reaction properties, such as rate constants and kinetic isotope effects, may not always report on the same subset of transition state configurations. This insight helps resolve some mechanistic ambiguities and highlights the importance of carefully selecting reaction coordinates for simulating reaction dynamics (especially for quantum particle transfers) in enzymatic and condensed-phase chemistry. Reaction coordinate ; Hydride ; Chemistry ; Transition state ; Chemical physics ; Transition state theory ; Kinetic isotope effect ; Molecular dynamics ; Valence bond theory ; Computational chemistry ; Reaction dynamics ; Proton ; Atomic physics ; Molecular orbital ; Physics ; Quantum mechanics ; Reaction rate constant ; Molecule ; Catalysis ; Deuterium ; Kinetics ; Organic chemistry Photochemistry and Electron Transfer Studies ; Metal-Catalyzed Oxygenation Mechanisms ; Porphyrin and Phthalocyanine Chemistry
Authors: Yuhang Wang
Source: Applied Organometallic Chemistry (article, 2025-01-14)
Field: Chemistry — Organic Chemistry

Fabrication of Fe <sub>3</sub> O <sub>4</sub> @Polypyrrole@Sulfamic Acid Composite for Efficient Adsorption of Four Cationic Dyes in Aqueous Solution ABSTRACT With the continuous development of industry, the issue of industrial wastewater emissions is increasing. Adsorption, as an effective means possessing the features of no pollution, high efficiency, and easy operation, has become one of the effective methods to treat industrial wastewater. Fe 3 O 4 @polypyrrole@sulfamic acid (Fe 3 O 4 @PPy@SA) composite is successfully prepare by hydrothermal method, in situ polymerization, and modification. Its adsorption behaviors of the composite on MG, MB, CV, and RhB are investigated by UV–Vis, and the impacts of temperature, dye concentration, and the contact time between the composite and the dyes on the adsorption efficiency are researched. The adsorption kinetics and adsorption isotherms exhibit that the adsorption of these four dyes is more in accordance with pseudo‐second‐order kinetic model and Langmuir adsorption isotherm model, the diffusion behaviors are affected through the combined effect of intraparticle diffusion and Boyd membrane diffusion, and the thermodynamic studies display that all these adsorption behaviors are spontaneous heat absorption behaviors. The prepared Fe 3 O 4 @PPy@SA is an efficient adsorbent in the field of applications. Sulfamic acid ; Chemistry ; Polypyrrole ; Aqueous solution ; Cationic polymerization ; Adsorption ; Composite number ; Fabrication ; Nuclear chemistry ; Inorganic chemistry ; Chemical engineering ; Polymer chemistry ; Organic chemistry ; Polymer ; Polymerization Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Conducting polymers and applications
Authors: Charles Sidhoum | Dris Ihiawakrim | Mohamed Haouas | Doru Constantin | F. Schosseler | Mateusz Odziomek | Kahina Vertchik | Amélie Leforestier | Clément Sánchez | Ovidiu Ersen
Source: Chemistry of Materials (article, 2025-07-22)
Field: Materials Science — Polymers and Plastics

Chimie-Douce Route to Tungsten Oxide Hydrate: Comprehensive Insight into the Formation Mechanism by Liquid-Phase Electron Microscopy Combined with Complementary Techniques The chimie-douce route has emerged as an efficient strategy for synthesizing inorganic and organic–inorganic hybrid materials under mild conditions, enabling controls over material size, structure, and functionality. While sol–gel chemistry has been extensively studies to form silicate phases in-depth studies on tungsten oxide gel growth remain scarce. Here, we take advantage of recent advances in the development of in situ techniques and methodologies, particularly in the field of the liquid-phase transmission electron microscopy (LP-TEM), to shed light on the formation of these transition metal oxide-based materials. The starting tungstic acid solution consists of the polyanion decatungstate [W10O324–], which is the most stable polyanionic tungstate species at acidic pH, as confirmed by 183W liquid nuclear magnetic resonance (NMR) spectroscopy and synchrotron small-angle X-ray scattering (SAXS). SAXS and LP-TEM revealed the presence of several types of intermediate structures, in particular specific nanometric clusters rich in tungsten, referred to as tungsten-rich aggregates [Wrich-agg], which play a key role in the nucleation and growth of the gel. The observed first-order kinetics, measured by dynamic light scattering (DLS) and 17O NMR, is attributed to the consumption of [Wrich-agg] into intermediate bigger cluster aggregates [WOA] with sizes between 20 and 30 nm. Upon prolonged aging (typically after 24 h), SAXS and ex situ TEM measurements showed the formation of a dense tungsten oxide gel network with a fractal dimension of Df ≈ 2, characteristic of reaction-limited cluster–cluster aggregation (RLCCA). From a methodological perspective, this correlative approach, combining several multiscale techniques, including microscopy, scattering, diffraction, and spectroscopy, offers insights into the growth mechanism of materials obtained via a “chimie-douce” process. Tungsten ; Hydrate ; Electron microscope ; Materials science ; Mechanism (biology) ; Tungsten oxide ; Oxide ; Phase (matter) ; Liquid phase ; Clathrate hydrate ; Chemical engineering ; Nanotechnology ; Chemistry ; Inorganic chemistry ; Mineralogy ; Metallurgy ; Organic chemistry ; Optics ; Physics ; Engineering Transition Metal Oxide Nanomaterials ; Copper-based nanomaterials and applications ; Advanced Electron Microscopy Techniques and Applications
Authors: Vinícius A. Glitz | Vinícius C. Port | Ebbe Nordlander | Rosely A. Peralta | Giovanni F. Caramori
Source: Journal of Computational Chemistry (article, 2025-10-10)
Field: Materials Science — Materials Chemistry

Choose Your Level Wisely: Assessing Density Functionals and Dispersion Corrections for Metal Carbonyl Compounds Understanding the structure of metal-ligand complexes is essential for catalyst design, materials development, and biochemical modeling. Metal carbonyls are especially relevant due to their diverse structures and electronic features. Here, we benchmarked seventeen density functionals (B3LYP, BP86, CAM-B3LYP, M06, M06L, PBE, PBE0, r<sup>2</sup>SCAN, r<sup>2</sup>SCAN-3c, revPBE, revTPSS, RPBE, TPSS, TPSS0, TPSSh, <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:semantics><mml:mrow><mml:mi>ω</mml:mi></mml:mrow> <mml:annotation>$$ \omega $$</mml:annotation></mml:semantics> </mml:math> B97, and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:semantics><mml:mrow><mml:mi>ω</mml:mi></mml:mrow> <mml:annotation>$$ \omega $$</mml:annotation></mml:semantics> </mml:math> B97X) combined with three dispersion schemes (D3zero, D3BJ, D4) and also tested calculations without dispersion correction, totaling fifty-four approaches. Their ability to reproduce geometries, structural parameters, and CO stretching frequencies was assessed for thirty-four Mn(I) and Re(I) carbonyls obtained from the CCDC. Relative electronic energies were further compared using DLPNO-CCSD(T) calculations, alongside evaluation of computational cost. Our results highlight that hybrid meta-GGA and meta-GGA functionals, particularly TPSSh(D3zero) and r<sup>2</sup>SCAN(D3BJ, D4), offer the best balance between accuracy and efficiency, providing reliable structures, vibration properties, and energetics consistent with high-level DLPNO-CCSD(T) references. Dispersion (optics) ; Metal carbonyl ; Density functional theory ; Electronic structure ; Energetics ; Metal ; Hybrid functional Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; CO2 Reduction Techniques and Catalysts