Paul J. Geerlings

Brussels, BRU 1050, Belgium

Last Updated: 09/26/2026

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Found 89 publications

A statistical theory of reactivity based on molecular orbitals participation and its application to organic reactions.

A statistical theory of reactivity based on molecular orbitals participation and its application to organic reactions.

Journal: Physical chemistry chemical physics : PCCP

Published: August 22, 2025

Interplay between diradical character, aromaticity and conductance in oligothiophenes.

Interplay between diradical character, aromaticity and conductance in oligothiophenes.

Journal: Chemical science

Published: August 05, 2025

Slope of the Delocalization Function Is Proportional to Analytical Hardness.

Slope of the Delocalization Function Is Proportional to Analytical Hardness.

Journal: The journal of physical chemistry letters

Published: November 04, 2024

Bond Lengths and Dipole Moments of Diatomic Molecules under Isotropic Pressure with the XP-PCM and GOSTSHYP Models.

Bond Lengths and Dipole Moments of Diatomic Molecules under Isotropic Pressure with the XP-PCM and GOSTSHYP Models.

Journal: Journal of chemical theory and computation

Published: August 27, 2024

Temperature and external fields in conceptual density functional theory.

Temperature and external fields in conceptual density functional theory.

Journal: Chemical science

Published: June 25, 2024

Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT.

Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT.

Journal: Physical chemistry chemical physics : PCCP

Published: May 15, 2024

Theoretical Study on the Regioselectivity of Leapfrog B18 and B30 Boron Sheets in Electrophilic and Nucleophilic Reactions Using DFT-Based Reactivity Indices.

Theoretical Study on the Regioselectivity of Leapfrog B18 and B30 Boron Sheets in Electrophilic and Nucleophilic Reactions Using DFT-Based Reactivity Indices.

Journal: The journal of physical chemistry. A

Published: March 13, 2024

Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies.

Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies.

Journal: Journal of chemical theory and computation

Published: February 04, 2024

Wandering through quantum-mechanochemistry: from concepts to reactivity and switches.

Wandering through quantum-mechanochemistry: from concepts to reactivity and switches.

Journal: Physical chemistry chemical physics : PCCP

Published: December 12, 2023

Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules.

Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules.

Journal: Journal of chemical theory and computation

Published: May 18, 2023

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.

Journal: Physical chemistry chemical physics : PCCP

Published: October 21, 2022

Properties of the density functional response kernels and its implications on chemistry.

Properties of the density functional response kernels and its implications on chemistry.

Journal: The Journal of chemical physics

Published: September 22, 2022

Showing 1-12 of 89

Last Updated: 09/26/2026