Browsing by Subject "Conceptual density functional theory"

Now showing items 1-4 of 4

    • 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 ...
    • 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 ...
    • Orbital energies and nuclear forces in DFT: Interpretation and validation 
      Laplaza, Rubén; Cárdenas Valencia, Carlos; Chaquin, Patrick; Contreras García, Julia; Ayers, Paul W. (Wiley, 2020)
      The bonding and antibonding character of individual molecular orbitals has been previously shown to be related to their orbital energy derivatives with respect to nuclear coordinates, known as dynamical orbital forces. ...
    • Quantitative electrophilicity measures 
      González Martínez, Marco; Cárdenas Valencia, Carlos; Rodríguez, Juan, I; Liu, Shubin; Heidar Zadeh, Farnaz; Miranda Quintana, Ramon Alain; Ayers, Paul W. (Peking University Press, 2018)
      Quantitative correlation of several theoretical electrophilicity measures over different families of organic compounds are examined relative to the experimental values of Mayr et al. Notably, the ability to predict these ...