Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function

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

Aromatic reactivity revealed: beyond resonance theory and frontier orbitals

(2013) James J. Brown et al.   Chemical Science

Topological analysis of tetraphosphorus oxides (P4O6+n (n = 0–4))

(2012) Nancy Y. Acelas et al.   JOURNAL OF MOLECULAR MODELING

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

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

Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions

(2011) Edison Osorio et al.   Journal of Chemical Theory and Computation

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character

(2011) Patrick Bultinck et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Topological Analysis of the Fukui Function

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

Molecular Orbital-Averaged Fukui Function for the Reactivity Description of Alkaline Earth Metal Oxide Clusters

(2009) Nick Sablon et al.   Journal of Chemical Theory and Computation

Theoretical study of the surface reactivity of alkaline earth oxides: Local density of states evaluation of the local softness

(2008) Carlos Cárdenas et al.   JOURNAL OF CHEMICAL PHYSICS