Author

M. L. Pereira

2 papers indexed here

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Preprint Sep 2026

Machine-Learning Exploration of Defect Topologies and Thermodynamic Stability in Graphene with Atomic Vacancies

Atomic vacancies and vacancy aggregates control the thermodynamic stability and the functional response of graphene, yet the configurational space spanned by many vacancies at variable concentration and separation is too large to be mapped exhaustively by first-principles methods. Here, we map and rationalize this stab...

M. V. D. da Costa, José R. da M. Lima, Kádila R. de S. Oliveira et al. · 0 citations

Review Open access Feb 2026

Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey of 4000 Materials

Adequate characterization of two-dimensional (2D) materials with low energy barriers for impurity adsorption is key for advancing applications based on catalysis, sensing, and surface functionalization. However, first-principles methods, such as density functional theory, are often computationally extremely expensive f...

M. L. Pereira, M. G. E. da Luz, P. Cesana et al. · Journal of Chemical Theory a... · 0 citations