Average electronic energy is the central quantity in conceptual chemical reactivity theory

Fractional electron number, temperature, and perturbations in chemical reactions

(2016) Ramón Alain Miranda-Quintana et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic chemical response indexes at finite temperature in the canonical ensemble

(2015) Marco Franco-Pérez et al.   JOURNAL OF CHEMICAL PHYSICS

Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures

(2015) Marco Franco-Pérez et al.   JOURNAL OF CHEMICAL PHYSICS

Local and linear chemical reactivity response functions at finite temperature in density functional theory

(2015) Marco Franco-Pérez et al.   JOURNAL OF CHEMICAL PHYSICS

Revisiting the chemical reactivity indices as the state function derivatives. The role of classical chemical hardness

(2015) Ali Malek et al.   JOURNAL OF CHEMICAL PHYSICS

Conceptual DFT: chemistry from the linear response function

(2014) Paul Geerlings et al.   CHEMICAL SOCIETY REVIEWS

Computing Second-Order Functional Derivatives with Respect to the External Potential

(2010) Nick Sablon et al.   Journal of Chemical Theory and Computation

The Linear Response Kernel: Inductive and Resonance Effects Quantified

(2010) Nick Sablon et al.   Journal of Physical Chemistry Letters

Enzymatic Catalysis: The Emerging Role of Conceptual Density Functional Theory

(2009) Goedele Roos et al.   JOURNAL OF PHYSICAL CHEMISTRY B