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

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

Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series

(2016) Carlos Cárdenas 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

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

(2016) Marco Franco-Pérez et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties

(2015) Patrick Bultinck et al.   Computational and Theoretical Chemistry

Metal (copper) segregation in magmas

(2014) Jean-Louis Vigneresse et al.   LITHOS

How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States

(2013) Patrick Bultinck et al.   Journal of Chemical Theory and Computation

Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States

(2013) Patrick Bultinck et al.   Journal of Chemical Theory and Computation

Redox and Lewis acid–base activities through an electronegativity-hardness landscape diagram

(2013) Ranjita Das et al.   JOURNAL OF MOLECULAR MODELING

On the exponential model for energy with respect to number of electrons

(2012) Patricio Fuentealba et al.   JOURNAL OF MOLECULAR MODELING

Describing the chemical character of a magma

(2011) J.L. Vigneresse et al.   CHEMICAL GEOLOGY

Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory

(2011) Carlos Cárdenas et al.   JOURNAL OF CHEMICAL PHYSICS

Partition density-functional theory

(2010) Peter Elliott et al.   PHYSICAL REVIEW A

T>0ensemble-state density functional theory via Legendre transform

(2010) Helmut Eschrig   PHYSICAL REVIEW B

Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential

(2009) Christophe Morell et al.   Journal of Chemical Theory and Computation