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

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

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

Analysis of Aromaticity in Planar Metal Systems using the Linear Response Kernel.

(2013) Stijn Fias et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

(2012) Xavier Andrade et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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 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

Arbitrary-Order Density Functional Response Theory from Automatic Differentiation

(2010) Ulf Ekström 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

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

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

Static and Frequency-Dependent Dipole–Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study

(2008) Radovan Bast et al.   CHEMPHYSCHEM

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