Browsing by Author "f3cdef6e-4438-4507-a04d-8bc233f89515"

Now showing items 1-2 of 2

    • In pursuit of negative Fukui functions: Molecules with very small band gaps 
      Echegaray, Eleonora; Rabi, Sandra; Cárdenas, Carlos; Zadeh, Farnaz Heidar; Rabi, Nataly; Lee, Sungmin; Anderson, James S.; Toro Labbé, Alejandro; Ayers, Paul W. (Springer Verlag, 2014)
      A justification for the likely presence of negative Fukui functions in molecules with small band gaps is given, and a computational study performed to check whether molecules with small band gaps have negative Fukui functions ...
    • Insights into the mechanism of an S N2 reaction from the reaction force and the reaction electronic flux 
      Giri, Santanab; Echegaray, Eleonora; Ayers, Paul W.; Núñez Vásquez, Álvaro; Lund Plantat, Fernando; Toro Labbé, Alejandro (American Chemical Society, 2012)
      The mechanism of a simple S N2 reaction, viz; OH - + CH 3F = CH 3OH + F - has been studied within the framework of reaction force and reaction electronic flux. We have computationally investigated three different types of ...