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

The electrostatic potential: an overview

(2011) Jane S. Murray et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Topological Analysis of the Fukui Function

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

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

Average local ionization energy: A review

(2010) Peter Politzer et al.   JOURNAL OF MOLECULAR MODELING

Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

(2010) Felipe A. Bulat et al.   JOURNAL OF MOLECULAR MODELING

Local reactivity descriptors from degenerate frontier molecular orbitals

(2009) Jorge Martínez   CHEMICAL PHYSICS LETTERS

Symmetry Conservation in Fukui Functions

(2009) Roberto Flores-Moreno   Journal of Chemical Theory and Computation

Hydrolytic Deamination of 5-Methylcytosine in Protic MediumA Theoretical Study

(2009) Vanessa Labet et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Caffeic Acid Derivatives from Eupatorium perfoliatum L.

(2008) Mareike Maas et al.   MOLECULES

Formation of cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study

(2008) Vanessa Labet et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

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