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cond-mat.mtrl-sci2026
A Comparative Study of Structural Representations for 2D Materials: Insights from Dynamic Collision Fingerprint and Matminer
Raphael M. Tromer, Isaac M. Felix, Rafael Besse +2
In materials science, the selection of structural descriptors for machine learning protocols strongly influences predictive performance and the degree of physical interpretability…
cond-mat.mtrl-sci2019★ 93 cited
Ab initio Investigation of Structural Stability and Exfoliation Energies in Transition Metal Dichalcogenides based on Ti-, V-, and Mo-Group Elements
Carlos M. O. Bastos, Rafael Besse, Juarez L. F. Da Silva +1
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds b…