Browsing by Author "1c3bdd9b-47cf-49cb-8fab-0bba843f22d3"

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    • 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 ...