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The Journal of Physical Chemistry. A|April 28, 2006
Interpretation of hydrogen bonding in the weak and strong regions using conceptual DFT descriptorsAlimet Sema Ozen, Frank De Proft, Viktorya Aviyente, et al.The Journal of Chemical Physics|June 22, 2007
Computing Fukui functions without differentiating with respect to electron number. I. FundamentalsPaul W Ayers, Frank De Proft, Alex Borgoo, et al.The Journal of Chemical Physics|April 17, 2012
Analytical evaluation of Fukui functions and real-space linear response functionWeitao Yang, Aron J Cohen, Frank De Proft, et al.The Journal of Physical Chemistry Letters|March 9, 2026
Density Functional Theory with Complex Absorbing Potentials: A Fast and Accurate Way of Modeling Metastable AnionsCharlotte Titeca, Yifan Jiang, Frank De Proft, et al.The Journal of Physical Chemistry. A|December 17, 2008
Theoretical study of the regioselectivity of [2 + 2] photocycloaddition reactions of acrolein with olefinsPablo Jaque, Alejandro Toro-Labbé, Paul Geerlings, et al.The Journal of Chemical Physics|December 15, 2006
Woodward-Hoffmann rules in density functional theory: initial hardness responseFrank De Proft, Paul W Ayers, Stijn Fias, et al.Journal of Biomolecular Structure & Dynamics|April 26, 2014
How does the protein environment optimize the thermodynamics of thiol sulfenylation? Insights from model systems to QM/MM calculations on human 2-Cys peroxiredoxinJulianna Oláh, Laura van Bergen, Frank De Proft, et al.Journal of Chemical Theory and Computation|November 21, 2015
Evaluating and Interpreting the Chemical Relevance of the Linear Response Kernel for AtomsZino Boisdenghien, Christian Van Alsenoy, Frank De Proft, et al.Journal of Chemical Theory and Computation|November 20, 2015
Density Scaling of Noninteracting Kinetic Energy FunctionalsAlex Borgoo, David J TozerThe Journal of Chemical Physics|September 22, 2022
Properties of the density functional response kernels and its implications on chemistryStijn Fias, Paul W Ayers, Frank De Proft, et al.Pageof 26