Browsing by Subject "HSAB (hard-soft-acid-base) concept"

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    • Molecular interactions from the density functional theory for chemical reactivity: interaction chemical ... 
      Miranda Quintana, Ramón Alain; Heidar Zadeh, Farnaz; Fias, Stijn; Chapman, Allison E. A.; Liu, Shubin; Morell, Christophe; Gómez, Tatiana; Cárdenas Valencia, Carlos Alberto; Ayers, Paul W. (Frontiers Media, 2022)
      In the first paper of this series, the authors derived an expression for the interaction energy between two reagents in terms of the chemical reactivity indicators that can be derived from density functional perturbation ...