Conceptual Density Functional Theory

Within the context of Density Functional Theory (DFT), Conceptual DFT (CDFT) has proven its merit for the analysis and interpretation of both experimental and theoretical studies of chemical phenomena, especially the thermodynamics and kinetics of chemical reactions. In the first part of this chapter, CDFT is introduced from a perturbative perspective. This approach exposes the machinery necessary to approximate reactivity indicators, …