Browsing by Author "be9614bf-8908-45a2-900e-9ec94f1a5178"

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 ...
    • Symmetric nonlocal weighted density approximations from the exchange-correlation hole of the uniform electron gas 
      Cuevas Saavedra, Rogelio; Chakraborty, Debajit; Rabi, Sandra; Cárdenas Valencia, Carlos; Ayers, Paul W. (American Chemical Society, 2012)
      Nonlocal exchange-correlation energy functionals are constructed using the accurate model exchange-correlation hole for the uniform electron gas developed by Gori-Giorgi and Perdew. The exchange-correlation hole is constrained ...