Conceptual DFT: chemistry from the linear response function

First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

(2013) O. Anatole von Lilienfeld   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

TD-DFT benchmarks: A review

(2013) Adèle D. Laurent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

Exploring Chemical Space with the Alchemical Derivatives

(2013) Robert Balawender et al.   Journal of Chemical Theory and Computation

Bond detectors for molecular dynamics simulations, Part I: Hydrogen bonds

(2013) Anna Stachowicz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Charge sensitivity approach to mutual polarization of reactants: molecular mechanics perspective

(2013) Anna Stachowicz et al.   JOURNAL OF MOLECULAR MODELING

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

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

Progress in Time-Dependent Density-Functional Theory

(2012) M.E. Casida et al.   Annual Review of Physical Chemistry

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

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

Higher order alchemical derivatives from coupled perturbed self-consistent field theory

(2012) Michał Lesiuk 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

Linear Response and Measures of Electron Delocalization in Molecules

(2011) Janos G. Angyan   CURRENT ORGANIC CHEMISTRY

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

(2010) Nick Sablon et al.   CHEMICAL PHYSICS LETTERS

A Test to Evaluate the Performance of Aromaticity Descriptors in All-Metal and Semimetal Clusters. An Appraisal of Electronic and Magnetic Indicators of Aromaticity

(2010) Ferran Feixas et al.   Journal of Chemical Theory and Computation

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

Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character

(2010) Ferran Feixas et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

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

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

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

On the applicability of local softness and hardness

(2009) M. Torrent-Sucarrat et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

On the performance of some aromaticity indices: A critical assessment using a test set

(2008) Ferran Feixas et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Nearsightedness of Electronic Matter As Seen by a Physicist and a Chemist

(2008) Richard F. W. Bader   JOURNAL OF PHYSICAL CHEMISTRY A

Conceptual DFT: the chemical relevance of higher response functions

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

The hardness kernel as the basis for global and local reactivity indices

(2007) Miquel Torrent-Sucarrat et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY