2008 |
7 | EE | G. Van Lier,
C. P. Ewels,
Paul Geerlings:
Automated determination of chemical functionalisation addition routes based on magnetic susceptibility and nucleus independent chemical shifts.
Computer Physics Communications 179(1-3): 165-170 (2008) |
6 | EE | Michel Mareschal,
Paul Geerlings:
Preface.
Computer Physics Communications 179(1-3): (2008) |
5 | EE | Miquel Torrent-Sucarrat,
Pedro Salvador,
Miquel Solà,
Paul Geerlings:
The hardness kernel as the basis for global and local reactivity indices.
Journal of Computational Chemistry 29(7): 1064-1072 (2008) |
2007 |
4 | EE | 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.
Journal of Computational Chemistry 28(2): 574-583 (2007) |
2003 |
3 | EE | 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.
Journal of Computational Chemistry 24(4): 463-470 (2003) |
2002 |
2 | EE | 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.
Journal of Computational Chemistry 23(12): 1198-1209 (2002) |
2000 |
1 | EE | Frederik J. Tielens,
Wilfried Langenaeker,
Ahmet R. Ocakoglu,
Paul Geerlings:
Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites.
Journal of Computational Chemistry 21(11): 909-922 (2000) |