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http://dx.doi.org/10.1039/c8fd90032a | DOI Listing |
J Chem Inf Model
September 2025
Songshan Lake Materials Laboratory, Dongguan 523808, PR China.
Large language models (LLMs) have demonstrated transformative potential for materials discovery in condensed matter systems, but their full utility requires both broader application scenarios and integration with ab initio crystal structure prediction (CSP), density functional theory (DFT) methods and domain knowledge to benefit future inverse material design. Here, we develop an integrated computational framework combining language model-guided materials screening with genetic algorithm (GA) and graph neural network (GNN)-based CSP methods to predict new photovoltaic material. This LLM + CSP + DFT approach successfully identifies a previously overlooked oxide material with unexpected photovoltaic potential.
View Article and Find Full Text PDFACS Nano
September 2025
CINBIO and Departamento de Química Orgánica. Campus Lagoas-Marcosende, Universidade de Vigo, Vigo E-36310, Spain.
Archimedean spirals are architectural motifs that are found in nature. The facial asymmetry of amphiphilic molecules or macromolecules has been a key parameter in the preparation of these well-organized two-dimensional nanostructures in the laboratory. This facial asymmetry is also present in the helical grooves of chiral helical substituted poly(phenylacetylene)s (PPAs) and poly(diphenylacetylene)s (PDPAs), making them excellent candidates for self-assembly into 2D Archimedean nanospirals or nanotoroids.
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September 2025
College of Science, Nanjing Forestry University, Nanjing, 210037, China.
Inspired by the rigid exoskeleton and elastic inner tissues of crustaceans, a bilayer gel integrating high-strength rigidity and soft cushioning with high interfacial adhesion (1060 ± 40 J m ) is developed via a stepwise solid-liquid phase crosslinking strategy. Herein, a prefrozen high-concentration polyvinyl alcohol (PVA) solution forms a solid-state structural framework, while a subsequently cast low-concentration PVA solution generates a flexible layer. Partial thawing of the frozen gel during casting triggers molecular chain interpenetration at the interface, synergistically enhanced by controlled molecular penetration, freeze-thaw cycles, and salt-induced crystallization.
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September 2025
State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai, 200050, China.
Quasi-1D van der Waals materials have emerged as promising candidates for flexible electronic and thermoelectric applications due to their intrinsic anisotropy, narrow band gaps, and mechanical flexibility. Herein, MXSe (M = Nb, Ta, X = Pd, Pt) nanowires are studied to understand the bonding-directed growth mechanism. Bond valence sums and binding energy analyses reveal that weak X2-Se2 interactions perpendicular to the c-axis facilitate anisotropic growth.
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September 2025
School of Materials Science and Engineering, Beihang University, Beijing, 100191, China.
Thermoelectric technology has significant applications in waste heat harvesting and temperature control of electronic devices. PbS has long been seen as a robust candidate for large-scale thermoelectric applications due to its low cost and high mechanical strength. However, the low ZT near room temperature hinders its further application.
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