Introducing “UCA-FUKUI” software: reactivity-index calculations

Theoretical evaluation of corrosion inhibition performance of some pyrazine derivatives

(2014) I.B. Obot et al.   CORROSION SCIENCE

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

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

Computational nanochemistry study of the molecular structure and properties of ethambutol

(2013) Guillermo Salgado-Morán et al.   JOURNAL OF MOLECULAR MODELING

Global and local chemical reactivities of mutagen X and simple derivatives

(2013) Elizabeth Rincon et al.   JOURNAL OF MOLECULAR MODELING

A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails

(2013) Vincent Tognetti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An efficiently cobalt-catalyzed carbonylative approach to phenylacetic acid derivatives

(2013) Meng-yao She et al.   TETRAHEDRON

Condensed descriptors for reactivity: A methodological study

(2012) François Zielinski et al.   CHEMICAL PHYSICS LETTERS

Application of the condensed Fukui function to predict reactivity in core–shell transition metal nanoparticles

(2012) Thomas C. Allison et al.   ELECTROCHIMICA ACTA

Theoretical study of the protonation of [Pt3(μ-L)3(L′)3] (L=CO, SO2, CNH; L′=PH3, CNH)

(2011) Fernando Mendizabal et al.   CHEMICAL PHYSICS LETTERS

Theoretical study of the local reactivity of electrophiles of the type MPR 3 + (M = Cu, Ag, Au ;R = −H, -Me, -Ph)

(2011) Darwin Burgos et al.   JOURNAL OF MOLECULAR MODELING

Sticky complexes: carboxylic acid-functionalized N-phenylpyridin-2-ylmethanimine ligands as anchoring domains for copper and ruthenium dye-sensitized solar cells

(2010) Biljana Bozic-Weber et al.   DALTON TRANSACTIONS

Topological Analysis of the Fukui Function

(2010) Patricio Fuentealba et al.   Journal of Chemical Theory and Computation

Facile Concerted Proton−Electron Transfers in a Ruthenium Terpyridine-4′-Carboxylate Complex with a Long Distance Between the Redox and Basic Sites

(2008) Virginia W. Manner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fractional charge perspective on the band gap in density-functional theory

(2008) Aron J. Cohen et al.   PHYSICAL REVIEW B