2 citations · 2 across the 3 of their papers we have counts for
4 papers
Correlated Low-Energy Model of Monolayer 1H-NbS: A cRPA+DMFT Study
Karollaine C. Leite, Jorge L. B. de Faria, Luiz Antonio Ribeiro Junior +3
Monolayer hosts a well-separated metallic band of predominant Nb- character, providing an ideal platform to probe electronic correlatio…
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…
GENIUS: An Agentic AI Framework for Autonomous Design and Execution of Simulation Protocols
Mohammad Soleymanibrojeni, Roland Aydin, Diego Guedes-Sobrinho +4
Predictive atomistic simulations have propelled materials discovery, yet routine setup and debugging still demand computer specialists. This know-how gap limits Integrated Computat…
Teaching a Transformer to Think Like a Chemist: Predicting Nanocluster Stability
João Marcos T. Palheta, Octavio Rodrigues Filho, Mohammad Soleymanibrojeni +6
Atomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we com…