Paul Geerlings

Publication Activity (10 Years)

Years Active: 2000-2023
Publications (10 Years): 2

Top Topics

Functional Analysis

Top Venues

J. Comput. Chem.

Publications

Paul Geerlings, Frank De Proft
External fields in conceptual density functional theory. J. Comput. Chem. 44 (3) (2023)
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) (2018)
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)
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) (2008)
Michel Mareschal, Paul Geerlings
Preface. Comput. Phys. Commun. 179 (1-3) (2008)
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) (2008)
Christopher P. Ewels, Gregory Van Lier, Paul Geerlings, Jean-Christophe Charlier
and Carbon Nanostructure Growth. J. Chem. Inf. Model. 47 (6) (2007)
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) (2007)
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) (2003)
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) (2002)
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) (2000)