Paul Geerlings

According to our database, Paul Geerlings authored at least 11 papers between 2000 and 2023.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2023

External fields in conceptual density functional theory.

Paul Geerlings, Frank De Proft

J. Comput. Chem., January, 2023

2018

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

2009

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

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

Preface.

Michel Mareschal, Paul Geerlings

Comput. Phys. Commun., 2008

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

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

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

2003

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

2002

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

2000

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