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Electronic structure of atoms, molecules and solids.


Fukui Function and Fukui Potential for Solid-State Chemistry: Application to Surface Reactivity Barrera, N; Cabezas-Escares, J.; Muñoz, F; Muriel, WA; Gómez, T.; Calatayud M.; Cardenas, C Article ISI JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2025)
Electronic structure and vibrational stability of copper-substituted lead apatite LK-99 Article ISI PHYSICAL REVIEW B (2024)
Formation of H<sub>2</sub> on polycyclic aromatic hydrocarbons under conditions of the ISM: an ab initio molecular dynamics study Barrera, Nicolas F.; Fuentealba, Patricio; Gomez, Tatiana Article ISI MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY (2023)