Browsing by Subject "ELF"

Now showing items 1-3 of 3

    • A theoretical study of alkali metal atomic clusters: From Lin to Csn (n = 2-8) 
      Florez, Elizabeth; Fuentealba Rosas, Patricio (John Wiley and Sons Inc., 2009)
      A theoretical study of the electronic structure of the first members of the alkali metal atomic clusters series Lin to Csn (n = 2-8) has been done. The geometries of some isomers of the neutral, positive, and negative ...
    • Electron localization function as a measure of electron delocalization and aromaticity 
      Fuentealba Rosas, Patricio; Santos, Juan C. (2011)
      The Electron Localization Function (ELF) has played in the last time an important role in understanding the special characteristics of the chemical bond. The chemical interpretation of the ELF as an indicator of the regions ...
    • On understanding the chemical origin of band gaps 
      Contreras García, J.; Cárdenas Valencia, Carlos (Springer, 2017)
      Conceptual DFT and quantum chemical topology provide two different approaches based on the electron density to grasp chemical concepts. We present a model merging both approaches, in order to obtain physical properties ...