jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mazhar Haleem Awan | Sehrish Munsif | Huma Habib
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Density functional theory analysis of the structural, electronic, elastic, phonon dispersion and AIMD properties of KMgX <sub>3</sub> (X = O, S, Se) Perovskite chalcogenides have attracted significant interest due to their potential applications in optoelectronics, catalysis, and renewable energy systems. This paper examines the structural, electronic, elastic, and phononic properties of KMgX<sub>3</sub> (X = O, S, Se) using density functional theory (DFT) in the context of the full-potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) approach. Their stability in the cubic phase (<i>Pm</i>3̄<i>m</i> symmetry) is confirmed by the computed lattice parameters for KMgO<sub>3</sub> (4.1325 Å), KMgS<sub>3</sub> (5.0008 Å), and KMgSe<sub>3</sub> (5.2070 Å). KMgO<sub>3</sub> exhibits semiconducting behavior with a direct bandgap of 7.323 eV in the spin-up state, according to electronic band structure studies, whereas KMgS<sub>3</sub> and KMgSe<sub>3</sub> show metallic properties. Elastic constants (C<sub>11</sub>, C<sub>12</sub>, and C<sub>44</sub>) meet the requirements for mechanical stability, which is evaluated using the Born criterion. Upon further examination of mechanical characteristics such as Bulk modulus, Shear modulus, Young's modulus, and Poisson's ratio. Materials such as KMgO<sub>3</sub> and KMgS<sub>3</sub> exhibit ductile behavior, whereas KMgSe<sub>3</sub> exhibits brittleness. Phonon dispersion curves and <i>ab initio</i> molecular dynamics simulations confirm the dynamical and thermal stability of these compounds. The results show that KMgX<sub>3</sub> perovskites have potential uses in optoelectronic devices and spintronics. Phonon ; Density functional theory ; Dispersion (optics) ; Condensed matter physics ; Materials science ; Physics ; Quantum mechanics Inorganic Chemistry and Materials ; Solid-state spectroscopy and crystallography ; Chalcogenide Semiconductor Thin Films
Authors: Baiwen Zhao | Guy J. Clarkson | Jie Liu | Thuy X. Le | Jérôme Marrot | Franck Millange | Michel Frigoli | Richard I. Walton
Source: CrystEngComm (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Structural variety in calcium metal–organic frameworks with a tetratopic carboxylate ligand In the formation of calcium–organic frameworks with a tetracarboxylate ligand the solvent choice influences the connectivity of the metal centres. Carboxylate ; Ligand (biochemistry) ; Calcium ; Metal-organic framework ; Metal ; Variety (cybernetics) ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Computer science ; Biochemistry ; Receptor X-ray Diffraction in Crystallography ; Metal-Organic Frameworks: Synthesis and Applications ; Crystallization and Solubility Studies
Authors: Caleb Stamper | David Cortie | Abdulhakim Bake | R. A. Lewis | Dehong Yu
Source: Nano Letters (article, 2025-08-20)
Field: Materials Science — Materials Chemistry

Matrix-Embedding Effects on Nanodiamond Phonons A complete picture of the unique lattice dynamics of nanocrystals is slowly being painted with contributions from a variety of techniques. How these unique dynamics change when the nanocrystals are embedded in a matrix, however, is not well explored. We systematically compare the phonon spectra of diamond nanocrystals before and after embedding in a tin telluride matrix. Time-of-flight neutron spectroscopy captures phonons from elementally light nanocrystals dispersed in a heavy matrix across ∼0.5-250 meV, a challenge for other techniques. Classical molecular dynamics simulations aid interpretation. Upon embedding, surface phonons are quenched, core phonons soften, and line widths narrow due to new boundary conditions and tensile strain imposed by the matrix. Temperature-dependent measurements reveal suppressed anharmonic surface dynamics, with subtle differences between nanodiamonds in agglomerates vs isolated grains. These results are significant for understanding the vibrational and thermodynamic properties of a range of nanocrystal composites such as thermoelectric nanocomposites. Nanodiamond ; Phonon ; Embedding ; Matrix (chemical analysis) ; Materials science ; Nanotechnology ; Physics ; Condensed matter physics ; Diamond ; Computer science ; Composite material ; Artificial intelligence Thermal properties of materials ; Diamond and Carbon-based Materials Research ; Mechanical and Optical Resonators
Authors: Dimitris Korovesis | Christel Mérillat | Rita Derua | Steven H. L. Verhelst
Source: Communications Chemistry (article, 2025-02-05)
Field: Chemistry — Organic Chemistry

Proteome selectivity profiling of photoaffinity probes derived from imidazopyrazine-kinase inhibitors Kinases are attractive drug targets, but the design of highly selective kinase inhibitors remains challenging. Selectivity may be evaluated against a panel of kinases, or - preferred - in a complex proteome. Probes that allow photoaffinity-labeling of their targets can facilitate this process. Here, we report photoaffinity probes based on the imidazopyrazine scaffold, which is found in several kinase inhibitors and drugs or drug candidates. By chemical proteomics experiments, we find a range of off-targets, which vary between the different probes. In silico analysis suggests that differences between probes may be related to the size, spatial arrangement and rigidity of the imidazopyrazine and its substituent at the 1-position. Photoaffinity labeling ; Chemistry ; Profiling (computer programming) ; Proteome ; Selectivity ; Kinase ; Computational biology ; Biochemistry ; Biology ; Receptor ; Computer science Click Chemistry and Applications ; Computational Drug Discovery Methods ; Chemical Synthesis and Analysis
Authors: Sousa Javan Nikkhah | Matthias Vandichel
Source: Wiley Interdisciplinary Reviews Computational Molecular Science (article, 2025-03-01)
Field: Materials Science — Materials Chemistry

Dissipative Particle Dynamics Modeling in Polymer Science and Engineering ABSTRACT Polymeric materials are intricate systems with unique properties across different length and time scales, presenting challenges in understanding the hierarchical features that govern their behavior. Advancing innovative polymeric systems requires a deep comprehension of these complexities. Dissipative particle dynamics (DPD), a mesoscale simulation technique, has proven instrumental in elucidating polymer behavior. Unlike molecular dynamics, which tracks individual molecules, DPD employs a coarse‐graining approach, to describe molecular systems as particles interacting via soft potentials. Thanks to its computational efficiency, DPD has enabled researchers to numerically study several complex fluid applications in detail. Moreover, with the ever‐increasing high‐performance computing resources, it has become possible to tackle larger molecular systems beyond the nanoscale, typically micrometer‐sized systems. An in‐depth analysis of the theoretical foundations of DPD is presented, focusing on its methodology, mathematical formulations, and computational implementation. This review then explores various applications of DPD simulations for polymeric systems, demonstrating DPD's ability to accurately capture phenomena such as polymer self‐assembly, polymer behavior in solutions and blends, charged polymers, polymer interfaces, polymer rheology, polymeric membranes, polymerization reactions, and polymeric composites. Overall, this review examines the adoption of DPD as a predictive modeling tool for polymeric materials, focusing on its key features and its integration with methods such as atomistic molecular dynamics to determine the interaction parameters. Building on these advancements, future directions for DPD include its potential applications in other systems like biological membranes, macromolecules, and shape‐memory materials. Dissipative particle dynamics ; Dissipative system ; Particle dynamics ; Particle (ecology) ; Dynamics (music) ; Science and engineering ; Polymer ; Statistical physics ; Computer science ; Physics ; Materials science ; Molecular dynamics ; Engineering ; Quantum mechanics ; Engineering ethics ; Geology ; Composite material Block Copolymer Self-Assembly ; Rheology and Fluid Dynamics Studies ; Advanced Polymer Synthesis and Characterization
Authors: Ayoub El‐Mrabet | Abderrahim Diane | Rachid Haloui | Hanae El Monfalouti | Ashwag S. Alanazi | Mohamed Hefnawy | Mohammed M. Alanazi | Youssef Kandri-Rodi | Souad Elkhattabi | Ahmed Mazzah | Amal Haoudi | Nada Kheira Sebbar
Source: Antibiotics (article, 2025-08-30)
Field: Chemistry — Organic Chemistry

Hybrid 2-Quinolone–1,2,3-triazole Compounds: Rational Design, In Silico Optimization, Synthesis, Characterization, and Antibacterial Evaluation <b>Background/Objectives:</b> The rise in antibiotic resistance presents a serious and urgent global health challenge, emphasizing the need to develop new therapeutic compounds. This study focuses on the design and evaluation of a novel series of hybrid molecules that combine the 2-quinolone and 1,2,3-triazole pharmacophores, both recognized for their broad-spectrum antimicrobial properties. <b>Methods:</b> A library of 29 candidate molecules was first designed using in silico techniques, including QSAR modeling, ADMET prediction, molecular docking, and molecular dynamics simulations, to optimize antibacterial activity and drug-like properties. The most promising compounds were then synthesized and characterized by <sup>1</sup>H and <sup>13</sup>C NMR APT, mass spectrometry (MS), Fourier-transform infrared (FT-IR) spectroscopy, and UV-Vis spectroscopy. <b>Results:</b> Antibacterial evaluation revealed potent activity against both Gram-positive and Gram-negative bacterial strains, with minimum inhibitory concentration (MIC) values ranging from 0.019 to 1.25 mg/mL. <b>Conclusions:</b> These findings demonstrate the strong potential of 2-quinolone-triazole hybrids as effective antibacterial agents and provide a solid foundation for the development of next-generation antibiotics to combat the growing threat of bacterial resistance. In silico ; Quinolone ; Combinatorial chemistry ; Triazole ; Rational design ; Characterization (materials science) ; Chemistry ; Nanotechnology ; Antibiotics ; Organic chemistry ; Biochemistry ; Materials science Click Chemistry and Applications ; Synthesis and biological activity ; Cancer therapeutics and mechanisms
Authors: Samira El Omari | Abdelaziz Imgharn | Youness Abdellaoui | O. May Tzuc | Abdallah Albourine | Lahcen Bazzi | Mohamed Laabd | Karim Benhabib
Source: Materials Advances (article, 2025-01-01)
Field: Materials Science — Polymers and Plastics

A hybrid polyaniline/dolomite–palygorskite framework for environmental remediation: experimental design and molecular-level adsorption interpretation Textile and dyestuff manufacturing industries are recognized as the largest source of water contamination. Palygorskite ; Adsorption ; Environmental remediation ; Interpretation (philosophy) ; Polyaniline ; Dolomite ; Chemical engineering ; Materials science ; Environmental science ; Chemistry ; Computer science ; Metallurgy ; Engineering ; Contamination ; Composite material ; Organic chemistry ; Polymer ; Ecology Conducting polymers and applications ; Adsorption and biosorption for pollutant removal ; Electrochemical sensors and biosensors
Authors: Evgeniy V. Kovtunets | Tatyana Spiridonova | Yunna L. Tushinova | А. В. Логвинова | Ц. Т. Базарова | Б. Г. Базаров
Source: Proceedings of universities Applied chemistry and biotechnology (article, 2025-01-12)
Field: Materials Science — Materials Chemistry

Thermal expansion and ionic conductivity of K5Pb0,5Zr1,5 (MoO4)6 The present study is aimed at the directed synthesis of a new ternary molybdate K 5 Pb 0.5 Zr 1.5 (MoO 4 ) 6 isostructural to K 5 Pb 0.5 Hf 1.5 (MoO 4 ) 6 by solid-phase reaction within the temperature range of 350–550 °С (for 100 h). The compound crystallizes in the rhombohedral system with the space group R3̅ and unit cell parameters of a = 10.6604(2) Å, c = 37.9769(9) Å, and V = 3737.6(2) Å 3 . The structure was refined using the Rietveld method. The atomic positions were refined in the isotropic approximation, with soft constraints on Mo–O distances and O–Mo–O bond angles. The crystal structure constitutes a 3D scaffold comprising PbO 6 and ZrO 6 octahedrons and MoO 4 tetrahedrons sharing oxygen vertices. The thermal expansion of K 5 Pb 0.5 Zr 1.5 (MoO 4 ) 6 was studied via high-temperature X-ray powder diffraction. The calculated thermal expansion coefficients along both crystallographic axes remain positive over the entire temperature range. In this case, the value of α a remains constant, while that of α c increases with rising temperature. The obtained ternary molybdate belongs to materials with high thermal expansion (α V = 60×10 -6 °С -1 ). The significant anisotropy in the crystallographic direction c can be attributed to the soft K–O and Pb-O bonds. The electrical conductivity of K 5 Pb 0.5 Zr 1.5 (MoO 4 ) 6 was studied via impedance spectroscopy within the temperature range of 30–500 °С; at 500 °С, the conductivity amounted to 0.7×10 -4 S/cm, with E a = 0.59 eV. Thermal expansion ; Thermal conductivity ; Ionic conductivity ; Materials science ; Ionic bonding ; Thermodynamics ; Composite material ; Chemistry ; Physics ; Ion ; Electrolyte ; Physical chemistry Thermal Expansion and Ionic Conductivity ; Nuclear materials and radiation effects ; Solid-state spectroscopy and crystallography
Authors: S. Thenmozhi | J. Dhanalakshmi | Mohammed F. Albeshr | Jothi Vinoth Kumar | P. Srinivasan | V. Senthamarai Selvi
Source: Luminescence (article, 2025-06-01)
Field: Materials Science — Materials Chemistry

Fabrication and Characterization of Zinc Oxide Nanoparticles Derived From <scp> <i>Aegle marmelos</i> </scp> Fruit: Evaluation of Antioxidant, Antibacterial, and Photocatalytic Properties A green synthesis approach was employed to produce zinc oxide nanoparticles (ZnONPs) utilizing Aegle marmelos fruit extract as a natural capping agent. The resulting nanoparticles (AMF-ZnONPs) were analyzed using various characterization techniques. The findings highlighted the presence of bioactive compounds in the fruit extract, which played a key role in stabilizing and forming the nanoparticles. The AMF-ZnONPs exhibited a wurtzite crystal structure with a particle size of 52 nm and hexagonal morphology. The antibacterial activity demonstrated significant inhibition zones against Bacillus cereus and Pseudomonas aeruginosa, with maximum inhibition zones of 22 ± 0.30 and 20 ± 0.35 mm, respectively. Antioxidant properties were confirmed using a DPPH assay, showing high free radical scavenging activity. Additionally, the photocatalytic efficiency of AMF-ZnONPs was tested for the degradation of methylene blue and reactive red 120 dyes under sunlight, achieving degradation efficiencies of 95% and 93%, respectively. These results underscore the multifunctional potential of green-synthesized ZnONPs for environmental and biomedical applications, offering a sustainable approach to pollution control and antimicrobial resistance. Zinc ; Nanoparticle ; Antioxidant ; Chemistry ; Photocatalysis ; Characterization (materials science) ; Nuclear chemistry ; Fabrication ; Nanotechnology ; Materials science ; Biochemistry ; Organic chemistry ; Catalysis ; Medicine Nanoparticles: synthesis and applications ; Medicinal Plants and Neuroprotection ; Advanced Nanomaterials in Catalysis
Authors: Vishal Kumar | Khaled W. Shahwan | Wenbin Kuang | Kevin L. Simmons | Philip Taynton | Emily R. Cieslinski
Source: Journal of Composites Science (article, 2025-10-13)
Field: Materials Science — Polymers and Plastics

Pultrusion and Vitrimer Composites: Emerging Pathways for Sustainable Structural Materials Pultrusion is a manufacturing process used to produce fiber-reinforced polymer composites with excellent mechanical, thermal, and chemical properties. The resulting materials are lightweight, durable, and corrosion-resistant, making them valuable in aerospace, automotive, construction, and energy sectors. However, conventional thermoset composites remain difficult to recycle due to their infusible and insoluble cross-linked structure. This review explores integrating vitrimer technology a novel class of recyclable thermosets with dynamic covalent adaptive networks into the pultrusion process. As only limited studies have directly reported vitrimer pultrusion to date, this review provides a forward-looking perspective, highlighting fundamental principles, challenges, and opportunities that can guide future development of recyclable high-performance composites. Vitrimers combine the mechanical strength (tensile strength and modulus) of thermosets with the reprocessability and reshaping of thermoplastics through dynamic bond exchange mechanisms. These polymers offer high-temperature reprocessability, self-healing, and closed-loop recyclability, where recycling efficiency can be evaluated by the recovery yield retention of mechanical properties and reuse cycles meeting the demand for sustainable manufacturing. Key aspects discussed include resin formulation, fiber impregnation, curing cycles, and die design for vitrimer systems. The temperature-dependent bond exchange reactions present challenges in achieving optimal curing and strong fiber–matrix adhesion. Recent studies indicate that vitrimer-based composites can maintain structural integrity while enabling recycling and repair, with mechanical performance such as flexural and tensile strength comparable to conventional composites. Incorporating vitrimer materials into pultrusion could enable high-performance, lightweight products for a circular economy. The remaining challenges include optimizing curing kinetics, improving interfacial adhesion, and scaling production for widespread industrial adoption. Pultrusion ; Thermosetting polymer ; Curing (chemistry) ; Ultimate tensile strength ; Flexural strength ; Structural material ; Reuse ; Composite number Polymer composites and self-healing ; Polymer Nanocomposites and Properties ; Natural Fiber Reinforced Composites
Authors: Dan Dobrotă | Andreea-Mihaela Bărbușiu | Gabriela-Andreea Sava | Valentin Oleksik
Source: Polymers (review, 2025-08-28)
Field: Materials Science — Biomaterials

Functional Additives in Automotive Polymer Matrices: Compatibility, Mechanisms, and Industry Challenges This review supports formulation engineers in designing compatible and regulation-compliant additive systems. The integration of functional additives into polymer matrices plays a pivotal role in tailoring material properties to meet the demanding performance, safety, and sustainability criteria of the automotive industry. Key findings highlight that (1) optimal additive loadings are critical for balancing performance and mechanical integrity; (2) HALS and benzotriazole-based UV stabilizers extend service life by up to 3000 h in accelerated weathering without modulus loss; (3) bio-based plasticizers such as ESO and ATBC reduce migration rates by 30-40% compared to conventional phthalates; (4) phosphorus-based flame retardants and zinc borate synergistically achieve UL-94 V-0 ratings with minimal smoke release. This work introduces an integrative mapping of additive-polymer interactions under real-world conditions, coupled with synthesis tables that provide multi-criteria evaluations of performance, limitations, and sustainability-tools not present in prior literature. In contrast to previous reviews, this work introduces an integrative mapping of additive-polymer interactions under real-world automotive stressors, explicitly linking performance, compatibility, regulatory compliance, and sustainability. In addition, a series of synthesis consolidate multi-criteria evaluations-covering functional performance, technical limitations, regulatory risks, and sustainability potential-which provide practitioners with a decision-support tool not found in prior literature. These features constitute the primary methodological and practical contributions of this review. This review uniquely integrates an "evidence strength" assessment into synthesis tables and develops an integrative mapping of polymer-additive systems, offering actionable guidelines that go beyond prior literature reviews. Compatibility (geochemistry) ; Automotive industry ; Polymer ; Materials science ; Polymer science ; Manufacturing engineering ; Composite material ; Chemical engineering ; Engineering biodegradable polymer synthesis and properties ; Polymer Nanocomposites and Properties ; Silicone and Siloxane Chemistry
Authors: Muhammad Arslan Masood | Anamya Ajjolli Nagaraja | K. Belaid | Natalie Mesens | Hugo Ceulemans | Samuel Kaski | Dorota Herman | Markus Heinonen
Source: Journal of Cheminformatics (article, 2025-08-06)
Field: Materials Science — Materials Chemistry

VitroBert: modeling DILI by pretraining BERT on in vitro data Drug-induced liver injury (DILI) presents a significant challenge due to its complexity, small datasets, and severe class imbalance. While unsupervised pretraining is a common approach to learn molecular representations for downstream tasks, it often lacks insights into how molecules interact with biological systems. We therefore introduce VitroBERT, a bidirectional encoder representations from transformers (BERT) model pretrained on large-scale in vitro assay profiles to generate biologically informed molecular embeddings. When leveraged to predict in vivo DILI endpoints, these embeddings delivered up to a 29% improvement in biochemistry-related tasks and a 16% gain in histopathology endpoints compared to unsupervised pretraining (MolBERT). However, no significant improvement was observed in clinical tasks. Furthermore, to address the critical issue of class imbalance, we evaluated multiple loss functions-including BCE, weighted BCE, Focal loss, and weighted Focal loss-and identified weighted Focal loss as the most effective. Our findings demonstrate the potential of integrating biological context into molecular models and highlight the importance of selecting appropriate loss functions in improving model performance of highly imbalanced DILI-related tasks. Computer science ; Encoder ; Context (archaeology) ; Artificial intelligence ; Transformer ; Machine learning ; Class (philosophy) ; Labeled data ; Drug discovery ; Data mining ; Bioinformatics ; Biology Machine Learning in Materials Science ; Machine Learning and Data Classification ; Fault Detection and Control Systems