Paul Geerlings

11 papers Journal 11
YearRankTypeTitle / Venue / Authors
2023 J jnl
External fields in conceptual density functional theory.
J. Comput. Chem.
Paul Geerlings, Frank De Proft
2018 J jnl
Characterization of chalcogen bonding interactions via an in-depth conceptual quantum chemical analysis.
J. Comput. Chem.
Freija De Vleeschouwer, Mats Denayer, Balázs Pintér, Paul Geerlings, Frank De Proft
2009 J jnl
How Thioredoxin Dissociates Its Mixed Disulfide.
PLoS Comput. Biol.
Goedele Roos, Nicolas Foloppe, Koen Van Laer, Lode Wyns, Lennart Nilsson, Paul Geerlings, Joris Messens
2008 J jnl
Automated determination of chemical functionalisation addition routes based on magnetic susceptibility and nucleus independent chemical shifts.
Comput. Phys. Commun.
Gregory Van Lier, Christopher P. Ewels, Paul Geerlings
2008 J jnl
Preface.
Comput. Phys. Commun.
Michel Mareschal, Paul Geerlings
2008 J jnl
The hardness kernel as the basis for global and local reactivity indices.
J. Comput. Chem.
Miquel Torrent-Sucarrat, Pedro Salvador, Miquel Solà, Paul Geerlings
2007 J jnl
Meta-Code for Systematic Analysis of Chemical Addition (SACHA): Application to Fluorination of C
J. Chem. Inf. Model.
Christopher P. Ewels, Gregory Van Lier, Paul Geerlings, Jean-Christophe Charlier
2007 J jnl
On the quality of the hardness kernel and the Fukui function to evaluate the global hardness.
J. Comput. Chem.
Miquel Torrent-Sucarrat, Pedro Salvador, Paul Geerlings, Miquel Solà
2003 J jnl
Hirshfeld partitioning of the electron density: Atomic dipoles and their relation with functional group properties.
J. Comput. Chem.
Frank De Proft, Ricardo Vivas-Reyes, Anik Peeters, Christian Van Alsenoy, Paul Geerlings
2002 J jnl
Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density.
J. Comput. Chem.
Frank De Proft, Christian Van Alsenoy, Anik Peeters, Wilfried Langenaeker, Paul Geerlings
2000 J jnl
Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites.
J. Comput. Chem.
Frederik J. Tielens, Wilfried Langenaeker, Ahmet R. Ocakoglu, Paul Geerlings