Browsing by Author "Garza, Jorge"

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Artículo

Persistent planar tetracoordinate carbon in global minima structures of silicon-carbon clusters

Leyva Parra, Luis; Inostroza, Diego; Yáñez Osses, Osvaldo; Cruz, Julio César; Garza, Jorge; García, Víctor; Tiznado, William (MDPI, 2022)

Recently, we reported a series of global minima whose structures consist of carbon rings decorated with heavier group 14 elements. Interestingly, these structures feature planar tetracoordinate carbons (ptCs) and result ...
Artículo

Relationship between singlet-triplet excitation energies and the Kohn-Sham orbitals obtained with potentials ...

Vázquez Mayagoitia, Alvaro; Vargas, Rubicelia; Nichols, Jeï¬€rey A.; Fuentealba Rosas, Patricio; Garza, Jorge (ELSEVIER, 2006-02-15)

A linear relationship was found between the singlet-triplet excitation energy and the energy difference presented by the Kohn-Sham frontier molecular orbitals, independently of the used exchange-correlation functional and ...