PDI - Resultado de Búsqueda

Electronic structure of atoms, molecules and solids.


FukuiGrid: A Python code for c-DFT in solid-state chemistry Barrera, Nicolas F.; Cabezas-Escares, Javiera; Calatayud, Monica; Munoz, Francisco; Gomez, Tatiana; Cardenas, Carlos Article ISI COMPUTER PHYSICS COMMUNICATIONS (2026)
Fukui Function and Fukui Potential for Solid-State Chemistry: Application to Surface Reactivity Barrera, N; Cabezas-Escares, J.; Muñoz, F; Muriel, WA; Gomez, T; Calatayud M.; Cárdenas, C Article ISI SCOPUS Journal of Chemical Theory and Computation (2025)
Electronic structure and vibrational stability of copper-substituted lead apatite LK-99 Article ISI SCOPUS Physical Review B (2024)
Formation of H2 on polycyclic aromatic hydrocarbons under conditions of the ISM: an ab initio molecular dynamics study Barrera, Nicolas F.; Fuentealba, Patricio; Gomez, Tatiana Article ISI SCOPUS Monthly Notices of the Royal Astronomical Society (2023)