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The Journal of Chemical Physics|December 13, 2022
Conceptual density functional theory for temporary anions stabilized by scaled nuclear chargesCharlotte Titeca, Frank De Proft, Thomas-C JagauThe Journal of Physical Chemistry. A|April 10, 2009
Steric effect: partitioning in atomic and functional group contributionsMiquel Torrent-Sucarrat, Shubin Liu, Frank De ProftThe Journal of Physical Chemistry. A|July 13, 2006
Comprehensive study of density functional theory based properties for group 14 atoms and functional groups, -XY3 (X = C, Si, Ge, Sn, Pb, Element 114; Y = CH3, H, F, Cl, Br, I, At)Kalathingal T Giju, Frank De Proft, Paul GeerlingsJournal of Chemical Information and Modeling|May 8, 2019
Acceleration of Inverse Molecular Design by Using Predictive TechniquesJos L Teunissen, Frank De Proft, Freija De VleeschouwerThe Journal of Physical Chemistry. A|June 12, 2008
The study of redox reactions on the basis of conceptual DFT principles: EEM and vertical quantitiesJan Moens, Pablo Jaque, Frank De Proft, et al.Physical Chemistry Chemical Physics : PCCP|January 18, 2014
On the coupling of solvent characteristics to the electronic structure of solute moleculesStuart Bogatko, Emilie Cauët, Paul Geerlings, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|October 15, 2015
Metalated Hexaphyrins: From Understanding to Rational DesignMercedes Alonso, Balazs Pinter, Paul Geerlings, et al.The Journal of Physical Chemistry. A|October 6, 2007
Silylenes: a unified picture of their stability, acid-base and spin properties, nucleophilicity, and electrophilicity via computational and conceptual density functional theoryJulianna Olah, Tamas Veszprémi, Frank De Proft, et al.Journal of the American Chemical Society|May 6, 2020
How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization PerspectiveThijs Stuyver, Frank De Proft, Paul Geerlings, et al.Physical Chemistry Chemical Physics : PCCP|March 23, 2019
Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical propertiesTom Bettens, Mercedes Alonso, Paul Geerlings, et al.Pageof 26