Finite temperature grand canonical ensemble study of the minimum electrophilicity principle

Thermodynamic electrophilicity

(2017) Ramón Alain Miranda-Quintana   JOURNAL OF CHEMICAL PHYSICS

Note: The minimum electrophilicity and the hard/soft acid/base principles

(2017) Ramón Alain Miranda-Quintana   JOURNAL OF CHEMICAL PHYSICS

Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory

(2017) Marco Franco-Pérez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case

(2017) Marco Franco-Pérez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Revisiting the definition of local hardness and hardness kernel

(2017) Carlos A. Polanco-Ramírez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

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

On the Validity of the Maximum Hardness Principle and the Minimum Electrophilicity Principle during Chemical Reactions

(2013) Sudip Pan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

How reliable is the hard–soft acid–base principle? An assessment from numerical simulations of electron transfer energies

(2013) Carlos Cárdenas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Note: Energy convexity and density matrices in molecular systems

(2012) Roberto C. Bochicchio et al.   JOURNAL OF CHEMICAL PHYSICS

Update 2 of: Electrophilicity Index

(2011) Pratim Kumar Chattaraj et al.   CHEMICAL REVIEWS

Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness

(2010) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Minimum electrophilicity principle: an analysis based upon the variation of both chemical potential and absolute hardness

(2009) Christophe Morell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS