Browsing by Author "Ayers, Paul W."

Now showing items 1-6 of 6

    • Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States 
      Bultinck, Patrick; Cárdenas Valencia, Carlos; Fuentealba Rosas, Patricio; Johnson, Paul A.; Ayers, Paul W. (American Chemical Society, 2013)
      A system in a spatially degenerate ground state responds in a qualitatively different way to positive and negative point charges. This means that the molecular electrostatic potential is ill-defined for degenerate ...
    • How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States 
      Bultinck, Patrick; Cárdenas Valencia, Carlos; Fuentealba Rosas, Patricio; Johnson, Paul A.; Ayers, Paul W. (American Chemical Society, 2014)
      A system in a spatially (quasi-)degenerate ground state responds in a qualitatively different way to a change in the external potential. Consequently, the usual method for computing the Fukui function, namely, taking ...
    • How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States 
      Bultinck, Patrick; Cárdenas Valencia, Carlos; Fuentealba Rosas, Patricio; Johnson, Paul A.; Ayers, Paul W. (ACS, 2013)
      A system in a spatially (quasi-)degenerate ground state responds in a qualitatively different way to a change in the external potential. Consequently, the usual method for computing the Fukui function, namely, taking ...
    • In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to ... 
      Echegaray, Eleonora; Cárdenas Valencia, Carlos; Rabi, Sandra; Rabi, Nataly; Lee, Sungmin; Zadeh, Farnaz Heidar; Toro Labbe, Alejandro; Anderson, James S.; Ayers, Paul W. (Springer, 2013)
      In our quest to explore molecules with chemically significant regions where the Fukui function is negative, we explored reactions where the frontier orbital that indicates the sites for electrophilic attack is not the ...
    • Molecular interactions from the density functional theory for chemical reactivity: interaction chemical ... 
      Miranda Quintana, Ramón Alain; Heidar Zadeh, Farnaz; Fias, Stijn; Chapman, Allison E. A.; Liu, Shubin; Morell, Christophe; Gómez, Tatiana; Cárdenas Valencia, Carlos Alberto; Ayers, Paul W. (Frontiers Media, 2022)
      In the first paper of this series, the authors derived an expression for the interaction energy between two reagents in terms of the chemical reactivity indicators that can be derived from density functional perturbation ...
    • Molecular interactions from the density functional theory for chemical reactivity: the interaction energy ... 
      Miranda Quintana, Ramón Alain; Heidar-Zadeh, Farnaz; Fias, Stijn; Chapman, Allison E. A.; Liu, Shubin; Morell, Christophe; Gómez, Tatiana; Cardenas Valencia, Carlos Alberto; Ayers, Paul W. (Frontiers Media, 2022)
      Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react. However, a reaction will only occur when the reagent encounters a suitable reaction partner. Determining whether a pair ...