2 papers
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…
physics.chem-ph2025
Teaching a Transformer to Think Like a Chemist: Predicting Nanocluster Stability
João Marcos T. Palheta, João Marcos T. Palheta, Octavio Rodrigues Filho +9
Atomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we com…