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2020 – today
- 2023
[j11]Paul Geerlings
, Frank De Proft:
External fields in conceptual density functional theory. J. Comput. Chem. 44(3): 442-455 (2023)
2010 – 2019
- 2018
- [j10]Freija De Vleeschouwer, Mats Denayer, Balázs Pintér, Paul Geerlings, Frank De Proft:
Characterization of chalcogen bonding interactions via an in-depth conceptual quantum chemical analysis. J. Comput. Chem. 39(10): 557-572 (2018)
2000 – 2009
- 2009
- [j9]Goedele Roos, Nicolas Foloppe, Koen Van Laer, Lode Wyns, Lennart Nilsson, Paul Geerlings, Joris Messens:
How Thioredoxin Dissociates Its Mixed Disulfide. PLoS Comput. Biol. 5(8) (2009) - 2008
- [j8]Gregory Van Lier, Christopher P. Ewels, Paul Geerlings:
Automated determination of chemical functionalisation addition routes based on magnetic susceptibility and nucleus independent chemical shifts. Comput. Phys. Commun. 179(1-3): 165-170 (2008) - [j7]Michel Mareschal, Paul Geerlings:
Preface. Comput. Phys. Commun. 179(1-3) (2008) - [j6]Miquel Torrent-Sucarrat, Pedro Salvador, Miquel Solà, Paul Geerlings:
The hardness kernel as the basis for global and local reactivity indices. J. Comput. Chem. 29(7): 1064-1072 (2008) - 2007
- [j5]Miquel Torrent-Sucarrat, Pedro Salvador, Paul Geerlings, Miquel Solà:
On the quality of the hardness kernel and the Fukui function to evaluate the global hardness. J. Comput. Chem. 28(2): 574-583 (2007) - [j4]Christopher P. Ewels, Gregory Van Lier, Paul Geerlings, Jean-Christophe Charlier:
Meta-Code for Systematic Analysis of Chemical Addition (SACHA): Application to Fluorination of C70 and Carbon Nanostructure Growth. J. Chem. Inf. Model. 47(6): 2208-2215 (2007) - 2003
- [j3]Frank De Proft, Ricardo Vivas-Reyes, Anik Peeters, Christian Van Alsenoy, Paul Geerlings:
Hirshfeld partitioning of the electron density: Atomic dipoles and their relation with functional group properties. J. Comput. Chem. 24(4): 463-470 (2003) - 2002
- [j2]Frank De Proft, Christian Van Alsenoy, Anik Peeters, Wilfried Langenaeker, Paul Geerlings:
Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density. J. Comput. Chem. 23(12): 1198-1209 (2002) - 2000
- [j1]Frederik J. Tielens, Wilfried Langenaeker, Ahmet R. Ocakoglu, Paul Geerlings:
Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites. J. Comput. Chem. 21(11): 909-922 (2000)
Coauthor Index
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