The E = E[N, v] functional and the linear response function: a conceptual DFT viewpoint

The relation between delocalization, long bond order structure count and transmission: An application to molecular wires

(2015) T. Stuyver et al.   CHEMICAL PHYSICS LETTERS

Conduction of molecular electronic devices: Qualitative insights through atom-atom polarizabilities

(2015) T. Stuyver et al.   JOURNAL OF CHEMICAL PHYSICS

Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures

(2015) Marco Franco-Pérez et al.   JOURNAL OF CHEMICAL PHYSICS

Back of the Envelope Selection Rule for Molecular Transmission: A Curly Arrow Approach

(2015) T. Stuyver et al.   Journal of Physical Chemistry C

The polarisability of atoms and molecules: a comparison between a conceptual density functional theory approach and time-dependent density functional theory

(2015) Zino Boisdenghien et al.   MOLECULAR PHYSICS

Conceptual DFT: chemistry from the linear response function

(2014) Paul Geerlings et al.   CHEMICAL SOCIETY REVIEWS

The spin polarized linear response from density functional theory: Theory and application to atoms

(2014) Stijn Fias et al.   JOURNAL OF CHEMICAL PHYSICS

Preface: Special Topic on Advances in Density Functional Theory

(2014) Weitao Yang   JOURNAL OF CHEMICAL PHYSICS

Differentiable but exact formulation of density-functional theory

(2014) Simen Kvaal et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluating and interpreting the chemical relevance of the linear response kernel for atoms II: open shell

(2014) Zino Boisdenghien et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Evaluating and Interpreting the Chemical Relevance of the Linear Response Kernel for Atoms

(2013) Zino Boisdenghien et al.   Journal of Chemical Theory and Computation

The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory

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

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

(2012) Weitao Yang et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel

(2012) Stijn Fias et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Physics behind Chemistry and the Periodic Table

(2011) Pekka Pyykkö   CHEMICAL REVIEWS

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

A suggested periodic table up to Z ≤ 172, based on Dirac–Fock calculations on atoms and ions

(2010) Pekka Pyykkö   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory

(2009) Shubin Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Conceptual DFT: the chemical relevance of higher response functions

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