Browsing by Subject "Hardness"

Now showing items 1-4 of 4

    • Local electrophilicity 
      Robles, Andrés; Franco Pérez, Marco; Gázquez, José L.; Cárdenas, Carlos; Fuentealba Rosas, Patricio (Springer Verlag, 2018)
      © 2018, Springer-Verlag GmbH Germany, part of Springer Nature. In this work some possibilities for deriving a local electrophilicity are studied. First, we consider the original definition proposed by Chattaraj, Maiti, and ...
    • Predicting deprotonation sites using alchemical derivatives 
      Muñoz, Macarena; Robles Navarro, Andrés; Fuentealba Rosas, Patricio; Cárdenas Valencia, Carlos (American Chemical Society, 2020)
      An alchemical transformation is any process, physical or fictitious, that connects two points in the chemical space. A particularly important transformation is the vanishing of a proton, whose energy can be linked to the ...
    • Relationship between solvation energy, chemical potential and hardness variations 
      Pérez, Patricia; Contreras Ramos, Renato; Aizman, Arie (Elsevier, 1997)
      Starting from a density functional theory (DFT) formalism describing the energy change from one ground state representing an isolated solute, to another one representing the same solute in the field of the solvent, it is ...
    • Some remarks on the interpretation of the local atomic reactivity indices within the Klopman Peradejordi ... 
      Gómez Jeria, Juan; Kpotin, Gaston A. (RJPBCS Research Journal Pharmaceutical, 2018)
      The Klopman-Peradejordi-Gomez method relates the variation of a biological activity, measured in vivo or in vitro, with the variation of the numerical values of a set of local atomic reactivity indices (LARIs). The ...