Paul Geerlings

Orcid: 0000-0003-1897-7285

According to our database1, Paul Geerlings authored at least 11 papers between 2000 and 2023.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of four.

Timeline

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Bibliography

2023
External fields in conceptual density functional theory.
J. Comput. Chem., January, 2023

2018
Characterization of chalcogen bonding interactions via an in-depth conceptual quantum chemical analysis.
J. Comput. Chem., 2018

2009
How Thioredoxin Dissociates Its Mixed Disulfide.
PLoS Comput. Biol., 2009

2008
The hardness kernel as the basis for global and local reactivity indices.
J. Comput. Chem., 2008

Preface.
Comput. Phys. Commun., 2008

Automated determination of chemical functionalisation addition routes based on magnetic susceptibility and nucleus independent chemical shifts.
Comput. Phys. Commun., 2008

2007
Meta-Code for Systematic Analysis of Chemical Addition (SACHA): Application to Fluorination of C<sub>70</sub> and Carbon Nanostructure Growth.
J. Chem. Inf. Model., 2007

On the quality of the hardness kernel and the Fukui function to evaluate the global hardness.
J. Comput. Chem., 2007

2003
Hirshfeld partitioning of the electron density: Atomic dipoles and their relation with functional group properties.
J. Comput. Chem., 2003

2002
Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density.
J. Comput. Chem., 2002

2000
Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites.
J. Comput. Chem., 2000


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