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M. J. Piotrowski

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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. · 0 citations
Open access Jul 2026

Stability of Some Ternary 13-Atom Icosahedral Clusters Assessed with Geometric, Electronic, and Thermodynamic Criteria

Superatoms are clusters with physical or chemical properties that bear certain similarities to atoms. We calculated equilibrium geometries and properties using spin-polarized density functional theory (DFT) within the generalized gradient approximation (PBE). We also performed Ab Initio Molecular Dynamics (AIMD) simula...

Anirudh Krishnadas, João Marcos Tomaz Palheta, Jonathan Bekele Mekonnen et al. · 0 citations

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