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

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

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

Is hyper-hardness more chemically relevant than expected?

(2013) Christophe Morell et al.   JOURNAL OF MOLECULAR MODELING

Conformational Control in [22]- and [24]Pentaphyrins(1.1.1.1.1) by Meso Substituents and their N-Fusion Reaction

(2013) Mercedes Alonso et al.   JOURNAL OF ORGANIC CHEMISTRY

Evaluation of Absolute Hardness: A New Approach

(2013) Siamak Noorizadeh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Insights into the Mechanism of an SN2 Reaction from the Reaction Force and the Reaction Electronic Flux

(2012) Santanab Giri et al.   JOURNAL OF PHYSICAL CHEMISTRY A

σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel

(2012) Stijn Fias et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

The Linear Response Kernel: Inductive and Resonance Effects Quantified

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

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

(2010) Helmut Eschrig   PHYSICAL REVIEW B

Relationships between the third-order reactivity indicators in chemical density-functional theory

(2009) Carlos Cárdenas et al.   JOURNAL OF CHEMICAL PHYSICS

N-dependence of electronic energies in atoms and molecules: Mulliken and exponential interpolations

(2009) Roman F. Nalewajski   JOURNAL OF MATHEMATICAL CHEMISTRY

Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a ground-state electron density

(2008) Paul W. Ayers et al.   JOURNAL OF CHEMICAL PHYSICS

Conceptual DFT: the chemical relevance of higher response functions

(2008) P. Geerlings et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS