Browsing by Author "29770418-91e8-4ac9-8adf-06b590581938"

Now showing items 1-2 of 2

    • 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 ...
    • 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 ...