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cond-mat.mtrl-sci2026
Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey over 4000 Materials
M. L. Pereira Junior, M. G. E. da Luz, P. Cesana +7
Adequate characterization of two-dimensional materials with low energy barriers for impurity adsorption is key for advancing applications based on catalysis, sensing, and surface f…
physics.atm-clus2026
Interpretable, Physics-Informed Learning Reveals Sulfur Adsorption and Poisoning Mechanisms in 13-Atom Icosahedra Nanoclusters
Raiane Ferreira Monteiro, João Marcos T. Palheta, Tulio Gnoatto Grison +7
Transition-metal nanoclusters exhibit structural and electronic properties that depend on their size, often making them superior to bulk materials for heterogeneous catalysis. Howe…