| 1 |
Performance of Electronic Structure Methods for the Description of Huckel-Mobius Interconversions in Extended pi-Systems
Woller T, Banerjee A, Sylvetsky N, Santra G, Deraet X, De Proft F, Martin JML, Alonso M
Journal of Physical Chemistry A, 124(12), 2380, 2020 |
| 2 |
Understanding Chemical Selectivity through Well Selected Excited States
Guegan F, Pigeon T, De Proft F, Tognetti V, Joubert L, Chermette H, Ayers PW, Luneau D, Morell C
Journal of Physical Chemistry A, 124(4), 633, 2020 |
| 3 |
Tribute to Paul Geerlings
Ayers PW, Chattaraj PK, De Proft F, Toro-Labbe A
Journal of Physical Chemistry A, 124(25), 5061, 2020 |
| 4 |
How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective
Stuyver T, De Proft F, Geerlings P, Shaik S
Journal of the American Chemical Society, 142(22), 10102, 2020 |
| 5 |
Do Diradicals Behave Like Radicals?
Stuyver T, Chen B, Zeng T, Geerlings P, De Proft F, Hoffinann R
Chemical Reviews, 119(21), 11291, 2019 |
| 6 |
Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic Crossovers
Stuyver T, Danovich D, De Proft F, Shaik S
Journal of the American Chemical Society, 141(24), 9719, 2019 |
| 7 |
Conductance Switching in Expanded Porphyrins through Aromaticity and Topology Changes
Stuyver T, Perrin M, Geerlings P, De Proft F, Alonso M
Journal of the American Chemical Society, 140(4), 1313, 2018 |
| 8 |
Effect of Fluorination on the Competition of Halogen Bonding and Hydrogen Bonding: Complexes of Fluoroiodomethane with Dimethyl Ether and Trimethylamine
Geboes Y, De Proft F, Herrebout WA
Journal of Physical Chemistry A, 121(21), 4180, 2017 |
| 9 |
Lone pair center dot center dot center dot pi interactions involving an aromatic pi-system: Complexes of hexafluorobenzene with dimethyl ether and trimethylamine
Geboes Y, De Proft F, Herrebout WA
Chemical Physics Letters, 647, 26, 2016 |
| 10 |
Scrutinizing the Noninnocence of Quinone Ligands in Ruthenium Complexes: Insights from Structural, Electronic, Energy, and Effective Oxidation State Analyses
Skara G, Gimferrer M, De Proft F, Salvador P, Pinter B
Inorganic Chemistry, 55(5), 2185, 2016 |
