Browsing by Author "8f167f85-a8cd-440b-96af-b6c7d4344df3"

Now showing items 1-4 of 4

    • An explicit approach to conceptual density functional theory descriptors of arbitrary order 
      Heidar Zadeh, Farnaz; Richer, Michael; Fias, Stijn; Miranda Quintana, Ramón; Chan, Matthew; Franco Pérez, Marco; González Espinoza, Cristina; Kim, Taewon; Lanssens, Caitlin; Patel, Anand; Yang, Xiaotian; Vöhringer Martinez, Esteban; Cárdenas Valencia, Carlos; Verstraelen, Toon; Ayers, Paul W. (Elsevier, 2016)
      We present explicit formulas for arbitrary-order derivatives of the energy, grand potential, electron density, and higher-order response functions with respect to the number of electrons, and the chemical potential for any ...
    • An information-theoretic resolution of the ambiguity in the local hardness 
      Heidar Zadeh, Farnaz; Fuentealba Rosas, Patricio; Cardenas Valencia, Carlos; Ayers, Paul W. (Royal Society of Chemistry, 2014)
      The ambiguity of the local hardness is resolved by using information theory to select definitions of the local hardness that are as close as possible to a well-defined approximate formula for the local hardness. A condensed ...
    • Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable ... 
      Cardenas, Carlos; Heidar Zadeh, Farnaz; Ayers, Paul W. (2016)
      We present benchmark values for the electronic chemical potential and chemical hardness from reference data for ionization potentials and electron affinities. In cases where the energies needed to compute these quantities ...
    • 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 ...