Browsing by Subject "Conceptual DFT"

Now showing items 1-3 of 3

    • On understanding the chemical origin of band gaps 
      Contreras García, J.; Cárdenas Valencia, Carlos (Springer, 2017)
      Conceptual DFT and quantum chemical topology provide two different approaches based on the electron density to grasp chemical concepts. We present a model merging both approaches, in order to obtain physical properties ...
    • 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 ...
    • The HSAB principle from a finite temperature grand‑canonical perspective 
      Miranda Quintana, Ramón; Kim, Taewon David; Cárdenas Valencia, Carlos; Ayers, Paul W. (Springer, 2017)
      We provide a new proof for Pearson’s hard/ soft acid/base (HSAB) principle. Unlike alternative proofs, we do not presuppose a simplified parabolic dependence on the energy of the system with respect to changes in ...