Listar por tema "variational principle"
Mostrando ítems 1-1 de 1
-
Article
Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles (2024)
(Frontiers Media S.A., 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 ...