Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory

The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory

(2012) Paul Geerlings et al.   ACCOUNTS OF CHEMICAL RESEARCH

Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach

(2012) Diego R. Alcoba et al.   CHEMICAL PHYSICS LETTERS

Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices

(2012) Diego R. Alcoba et al.   CHEMICAL PHYSICS LETTERS

Spin in density-functional theory

(2012) Christoph R. Jacob et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Symmetric Nonlocal Weighted Density Approximations from the Exchange-Correlation Hole of the Uniform Electron Gas

(2012) Rogelio Cuevas-Saavedra et al.   Journal of Chemical Theory and Computation

Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods

(2012) Patrick Bultinck et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The dual descriptor: Working equations applied on electronic open-shell molecular systems

(2011) Jorge Ignacio Martínez Araya   CHEMICAL PHYSICS LETTERS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

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

Energy surface, chemical potentials, Kohn–Sham energies in spin-polarized density functional theory

(2010) T. Gál et al.   JOURNAL OF CHEMICAL PHYSICS

Regioselectivity of Radical Additions to Substituted Alkenes: Insight from Conceptual Density Functional Theory

(2010) Freija De Vleeschouwer et al.   JOURNAL OF ORGANIC CHEMISTRY

A New View on the Spectrochemical and Nephelauxetic Series on the Basis of Spin-Polarized Conceptual DFT

(2009) Jan Moens et al.   CHEMPHYSCHEM

Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems

(2009) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Universal mathematical identities in density functional theory: Results from three different spin-resolved representations

(2008) P. Pérez et al.   JOURNAL OF CHEMICAL PHYSICS

Dual descriptors within the framework of spin-polarized density functional theory

(2008) E. Chamorro et al.   JOURNAL OF CHEMICAL PHYSICS

Conceptual DFT: the chemical relevance of higher response functions

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