Browsing by Author "b3938f86-e21a-4201-9b5e-32d38493a9b2"

Now showing items 1-2 of 2

    • 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 ...
    • 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. ...