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Physical Chemistry Chemical Physics : PCCP|June 22, 2026
Beyond electronic stabilization: towards a multicomponent conceptual density-functional theory for positron-driven bondingEduardo Chamorro, Frank De Proft, Andrés ReyesThe Journal of Chemical Physics|December 22, 2023
Effective homogeneity of Fermi-Amaldi-containing exchange-correlation functionalsDavid J TozerChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|February 25, 2016
Molecular Property Optimizations with Boundary Conditions through the Best First Search SchemeFreija De Vleeschouwer, Paul Geerlings, Frank De ProftThe Journal of Physical Chemistry. A|July 13, 2006
Stiffness and Raman intensity: a conceptual and computational DFT studyMiquel Torrent-Sucarrat, Frank De Proft, Paul GeerlingsThe Journal of Physical Chemistry. A|November 20, 2010
Density functional steric analysis of linear and branched alkanesDaniel H Ess, Shubin Liu, Frank De ProftChemistryopen|July 16, 2019
Special Collection: Computational ChemistryMiquel Solà, Frank De Proft, F Matthias BickelhauptThe Journal of Chemical Physics|February 14, 2024
Combining extrapolated electron localization functions and Berlin's binding functions for the prediction of dissociative electron attachmentCharlotte Titeca, Thomas-C Jagau, Frank De ProftThe Journal of Physical Chemistry. A|April 30, 2015
Expanding Lone Pair···π Interactions to Nonaromatic Systems and Nitrogen Bases: Complexes of C2F3X (X = F, Cl, Br, I) and TMA-d9Yannick Geboes, Frank De Proft, Wouter A HerreboutThe Journal of Physical Chemistry. A|May 12, 2017
Effect of Fluorination on the Competition of Halogen Bonding and Hydrogen Bonding: Complexes of Fluoroiodomethane with Dimethyl Ether and TrimethylamineYannick Geboes, Frank De Proft, Wouter A HerreboutActa Crystallographica Section B, Structural Science, Crystal Engineering and Materials|April 1, 2017
Taking the halogen bonding-hydrogen bonding competition one step further: complexes of difluoroiodomethane with trimethylphosphine, dimethyl sulfide and chloromethaneYannick Geboes, Frank De Proft, Wouter A HerreboutPageof 26