Browsing by Author "32d87439-2cb3-487f-b928-fcf1e08f9618"

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    • Chemical reactivity descriptors for ambiphilic reagents: Dual descriptor, local hypersoftness, and electrostatic ... 
      Cárdenas, Carlos; Rabi, Nataly; Ayers, Paul W.; Morell, Christophe; Jaramillo, Paula; Fuentealba Rosas, Patricio (2009)
      The second-order response of the electron density with respect to changes in electron number, known as the dual descriptor, has been established as a key reactivity indicator for reactions like pericyclic reactions, where ...
    • 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 ...