Analytical evaluation of Fukui functions and real-space linear response function

The linear response kernel of conceptual DFT as a measure of aromaticity

(2012) Nick Sablon et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Regaining the Woodward–Hoffmann rules for chelotropic reactions via conceptual DFT

(2010) Pablo Jaque et al.   CANADIAN JOURNAL OF CHEMISTRY

The linear response kernel of conceptual DFT as a measure of electron delocalisation

(2010) Nick Sablon et al.   CHEMICAL PHYSICS LETTERS

Computing Second-Order Functional Derivatives with Respect to the External Potential

(2010) Nick Sablon et al.   Journal of Chemical Theory and Computation

The Linear Response Kernel: Inductive and Resonance Effects Quantified

(2010) Nick Sablon et al.   Journal of Physical Chemistry Letters

Should negative electron affinities be used for evaluating the chemical hardness?

(2010) Carlos Cárdenas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Relativistic effects on the Fukui function

(2010) Nick Sablon et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

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

Enzymatic Catalysis: The Emerging Role of Conceptual Density Functional Theory

(2009) Goedele Roos et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Efficient evaluation of analytic Fukui functions

(2008) Roberto Flores-Moreno et al.   JOURNAL OF CHEMICAL PHYSICS

Auxiliary density perturbation theory

(2008) Roberto Flores-Moreno et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor

(2008) Tim Fievez et al.   Journal of Chemical Theory and Computation

Conceptual DFT: the chemical relevance of higher response functions

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

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

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

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE