103 citations · 168 across the 5 of their papers we have counts for
6 papers · 1 filter
PyCDFT: A Python-scriptable library for analytical evaluation of orbital conceptual density (matrix) functional theory
Bin Wang, Paul Geerlings, Paul W. Ayers +1
Conceptual density functional theory (CDFT) defines chemical reactivity descriptors as derivatives of the electronic energy with respect to the number of electrons and the external…
Reactivity of Ambident Nucleophiles in Magnetic Fields: a Combined Conceptual DFT and Current-DFT Study
Bang C. Huynh, Meilani Wibowo-Teale, Andrew M. Wibowo-Teale +2
The influence of strong external magnetic fields (up to ) on the electronic structure and reactivity of ambident nucleophiles is investigated using the nitrite and thioc…
Symmetry and reactivity of -systems in electric and magnetic fields: a perspective from conceptual DFT
Meilani Wibowo-Teale, Bang C. Huynh, Andrew M. Wibowo-Teale +2
[Abridged] The extension of conceptual DFT to include external fields in chemical systems is utilised to investigate the effects of strong magnetic fields on the electronic charge…
A new approach to local hardness
T. Gal, P. Geerlings, F. De Proft +1
The applicability of the local hardness as defined by the derivative of the chemical potential with respect to the electron density is undermined by an essential ambiguity arising…
On the thermodynamical analogy in spin-polarized density functional theory
T. Gal, P. W. Ayers, F. De Proft +1
The thermodynamical analogy of density functional theory, which is an organic part of the spin-independent version of the theory, is reconsidered for its spin-polarized generalizat…
Electron affinities of the first- and second- row atoms: benchmark ab initio and density functional calculations
Glenisson de Oliveira, Jan M. L. Martin, Frank de Proft +1
A benchmark ab initio and density functional (DFT) study has been carried out on the electron affinities of the first- and second-row atoms. The ab initio study involves basis sets…