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The Journal of Chemical Physics|July 28, 2007
Modeling temporary anions in density functional theory: calculation of the Fukui functionDavid J Tozer, Frank De ProftThe Journal of Physical Chemistry. A|July 13, 2006
Computation of the hardness and the problem of negative electron affinities in density functional theoryDavid J Tozer, Frank De ProftJournal of Chemical Theory and Computation|September 14, 2016
Range-Separation Parameter in Tuned Exchange-Correlation Functionals: Successive Ionizations and the Fukui FunctionJonathan D Gledhill, Frank De Proft, David J TozerThe Journal of Chemical Physics|August 7, 2008
Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuityAndrew M Teale, Frank De Proft, David J TozerFaraday Discussions|March 3, 2007
Calculation of negative electron affinity and aqueous anion hardness using kohn-Sham HOMO and LUMO energiesFrank De Proft, Nick Sablon, David J Tozer, et al.Physical Chemistry Chemical Physics : PCCP|November 9, 2007
On the position of the potential wall in DFT temporary anion calculationsNick Sablon, Frank De Proft, Paul Geerlings, et al.Physical Chemistry Chemical Physics : PCCP|May 8, 2009
Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potentialAlex Borgoo, David J Tozer, Paul Geerlings, et al.Physical Chemistry Chemical Physics : PCCP|November 30, 2010
Should negative electron affinities be used for evaluating the chemical hardness?Carlos Cárdenas, Paul Ayers, Frank De Proft, et al.Physical Chemistry Chemical Physics : PCCP|November 25, 2010
Bonding in negative ions: the role of d orbitals in the heavy analogues of pyridine and furan radical anionsBalázs Hajgató, Frank De Proft, Dénes Szieberth, et al.Journal of Computational Chemistry|September 2, 2022
External fields in conceptual density functional theoryPaul Geerlings, Frank De ProftPageof 26