Browsing by Author "Inostroza, Diego"

Now showing items 1-3 of 3

    • 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 ...
    • Proposal of a simple and effective local reactivity descriptor through a topological analysis of an ... 
      Pino Ríos, Ricardo; Yáñez, Osvaldo; Inostroza, Diego; Ruiz, Lina; Cárdenas Valencia, Carlos; Fuentealba Rosas, Patricio; Tiznado, William (Wiley, 2017)
      The prediction of reactivity is one of the long-standing objectives of chemistry, contributing to enforce the link between theory and experiment. In particular, the regioselectivity of aromatic molecules has motivated the ...
    • Structure prediction using reactivity descriptors 
      Pino Ríos, Ricardo; Yáñez, Osvaldo; Inostroza, Diego; Báez Grez, Rodrigo; Cárdenas Valencia, Carlos Alberto; Tiznado, William (Elsevier, 2023)
      This chapter reviews different approaches proposed to use a local descriptor, the Fukui function, and a global descriptor, the chemical potential, to guide the exploration of the potential energy surface of clusters and ...