Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?

In pursuit of negative Fukui functions: molecules with very small band gaps

(2014) Eleonora Echegaray et al.   JOURNAL OF MOLECULAR MODELING

Computational Nanochemistry Report on the Oxicams—Conceptual DFT Indices and Chemical Reactivity

(2013) Jorge Ignacio Martínez-Araya et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Explaining Some Anomalies in Catalytic Activity Values in Some Zirconocene Methyl Cations: Local Hyper-Softness

(2013) Jorge Ignacio Martínez-Araya   Journal of Physical Chemistry C

In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity

(2012) Eleonora Echegaray et al.   JOURNAL OF MOLECULAR MODELING

Revisiting caffeate’s capabilities as a complexation agent to silver cation in mining processes by means of the dual descriptor—a conceptual DFT approach

(2012) Jorge Ignacio Martínez-Araya   JOURNAL OF MOLECULAR MODELING

Explaining reaction mechanisms using the dual descriptor: a complementary tool to the molecular electrostatic potential

(2012) Jorge Ignacio Martínez-Araya   JOURNAL OF MOLECULAR MODELING

Molecular design of aminopolynitroazole-based high-energy materials

(2011) Vikas D. Ghule et al.   JOURNAL OF MOLECULAR MODELING

The dual descriptor to measure local reactivity on Buckminster fullerenes: an analysis within the framework of conceptual DFT

(2010) Jorge Ignacio Martínez et al.   JOURNAL OF MOLECULAR MODELING

Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential

(2009) Carlos Cárdenas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Nature of the Active Site in bis(imino)Pyridyl Iron, a Catalyst for Olefin Polymerization

(2008) Jorge Martínez et al.   Journal of Physical Chemistry C

Rationalization of Diels–Alder reactions through the use of the dual reactivity descriptor Δf(r)

(2008) Christophe Morell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A conceptual DFT study of hydrazino peptides: Assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Δf(r)

(2007) Christophe Morell et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM