Perturbed reactivity descriptors: the chemical hardness

An explicit approach to conceptual density functional theory descriptors of arbitrary order

(2016) Farnaz Heidar-Zadeh et al.   CHEMICAL PHYSICS LETTERS

Interpolation of property-values between electron numbers is inconsistent with ensemble averaging

(2016) Ramón Alain Miranda-Quintana et al.   JOURNAL OF CHEMICAL PHYSICS

When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory

(2016) Farnaz Heidar-Zadeh et al.   Journal of Chemical Theory and Computation

Electronegativity and redox reactions

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

Fractional electron number, temperature, and perturbations in chemical reactions

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

Systematic treatment of spin-reactivity indicators in conceptual density functional theory

(2016) Ramón Alain Miranda-Quintana et al.   THEORETICAL CHEMISTRY ACCOUNTS

Comments on “On the non-integer number of particles in molecular system domains: treatment and description”

(2016) Ramón Alain Miranda-Quintana   THEORETICAL CHEMISTRY ACCOUNTS

Charge transfer and chemical potential in 1,3-dipolar cycloadditions

(2016) Ramón Alain Miranda-Quintana et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

On the non-integer number of particles in molecular system domains: treatment and description

(2015) Roberto C. Bochicchio   THEORETICAL CHEMISTRY ACCOUNTS

Energy dependence with the number of particles: Density and reduced density matrices functionals

(2014) Ramón A. Miranda-Quintana et al.   CHEMICAL PHYSICS LETTERS

Communication: Reduced density matrices in molecular systems: Grand-canonical electron states

(2013) Roberto C. Bochicchio et al.   JOURNAL OF CHEMICAL PHYSICS

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

(2009) Qin Wu et al.   JOURNAL OF CHEMICAL PHYSICS