Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites. - Frederik J. Tielens; Wilfried Langenaeker; Ahmet R. Ocakoglu; Paul Geerlings (J. Comput. Chem., 2000)

Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density. - Frank De Proft; Christian Van Alsenoy; Anik Peeters; Wilfried Langenaeker; Paul Geerlings (J. Comput. Chem., 2002)

Hirshfeld partitioning of the electron density: Atomic dipoles and their relation with functional group properties. - Frank De Proft; Ricardo Vivas-Reyes; Anik Peeters; Christian Van Alsenoy; Paul Geerlings (J. Comput. Chem., 2003)

On the quality of the hardness kernel and the Fukui function to evaluate the global hardness. - Miquel Torrent-Sucarrat; Pedro Salvador; Paul Geerlings; Miquel Solà (J. Comput. Chem., 2007)

Meta-Code for Systematic Analysis of Chemical Addition (SACHA): Application to Fluorination of C70 and Carbon Nanostructure Growth. - Christopher P. Ewels; Gregory Van Lier; Paul Geerlings; Jean-Christophe Charlier (J. Chem. Inf. Model., 2007)

Automated determination of chemical functionalisation addition routes based on magnetic susceptibility and nucleus independent chemical shifts. - Gregory Van Lier; Christopher P. Ewels; Paul Geerlings (Comput. Phys. Commun., 2008)

Preface. - Michel Mareschal; Paul Geerlings (Comput. Phys. Commun., 2008)

The hardness kernel as the basis for global and local reactivity indices. - Miquel Torrent-Sucarrat; Pedro Salvador; Miquel Solà; Paul Geerlings (J. Comput. Chem., 2008)

How Thioredoxin Dissociates Its Mixed Disulfide. - Goedele Roos; Nicolas Foloppe; Koen Van Laer; Lode Wyns; Lennart Nilsson; Paul Geerlings; Joris Messens (PLoS Comput. Biol., 2009)

Characterization of chalcogen bonding interactions via an in-depth conceptual quantum chemical analysis. - Freija De Vleeschouwer; Mats Denayer; Balázs Pintér; Paul Geerlings; Frank De Proft (J. Comput. Chem., 2018)

External fields in conceptual density functional theory. - Paul Geerlings; Frank De Proft (J. Comput. Chem., 2023)