2 papers
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…
cond-mat.mtrl-sci2025
Physicochemical Characterization of a New 2D Semiconductor Carbon Allotrope, C16: An Investigation via Density Functional Theory and Machine Learning-based Molecular Dynamics
Kleuton A. L. Lima, Rodrigo A. F. Alves, Elie A. Moujaes +4
This study comprehensively characterizes, with suggested applications, a novel two-dimensional carbon allotrope, C, using Density Functional Theory and machine learning-base…