5 papers
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…
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, 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…
Towards High-Efficiency Solar Cells: Insights into AsNCa 3 Antiperovskite as Active Layer
M. Irfan, B. D. Aparicio-Huacarpuma, C. M. de Oliveira Bastos +7
Advances in photovoltaic technology are a viable route to contribute to cleaner and more sustainable energy solutions, placing perovskite-based materials among the best candidates…