Publications by authors named "Paul Geerlings"

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A statistical theory of reactivity based on molecular orbitals participation and its application to organic reactions.
Javier Oller, Paul Geerlings, Frank De Proft, Pablo Jaque

Phys Chem Chem Phys· September 2025

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Exploring Intrinsic Bond Properties with the Fukui Matrix from Conceptual Density Matrix Functional Theory.
Bin Wang, Paul Geerlings, Farnaz Heidar-Zadeh, Paul W Ayers, Frank De Proft

J Chem Theory Comput· February 2025

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Temperature and external fields in conceptual density functional theory.
Marco Franco-Pérez, Farnaz Heidar-Zadeh, Paul W Ayers, Frank De Proft, Alberto Vela, Paul Geerlings

Chem Sci· December 2024

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Slope of the Delocalization Function Is Proportional to Analytical Hardness.
Bin Wang, Paul Geerlings, Farnaz Heidar-Zadeh, Paul W Ayers, Frank De Proft

J Phys Chem Lett· November 2024

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Bond Lengths and Dipole Moments of Diatomic Molecules under Isotropic Pressure with the XP-PCM and GOSTSHYP Models.
Jochen Eeckhoudt, Mercedes Alonso, Paul Geerlings, Frank De Proft

J Chem Theory Comput· September 2024

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Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT.
Meilani Wibowo-Teale, Bang C Huynh, Andrew M Wibowo-Teale, Frank De Proft, Paul Geerlings

Phys Chem Chem Phys· May 2024

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Theoretical Study on the Regioselectivity of Leapfrog B and B Boron Sheets in Electrophilic and Nucleophilic Reactions Using DFT-Based Reactivity Indices.
Jules Tshishimbi Muya, Paul Geerlings

J Phys Chem A· March 2024

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Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies.
Bin Wang, Paul Geerlings, Shubin Liu, Frank De Proft

J Chem Theory Comput· February 2024

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Wandering through quantum-mechanochemistry: from concepts to reactivity and switches.
Mercedes Alonso, Tom Bettens, Jochen Eeckhoudt, Paul Geerlings, Frank De Proft

Phys Chem Chem Phys· December 2023

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Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules.
Bin Wang, Paul Geerlings, Christian Van Alsenoy, Farnaz Heider-Zadeh, Paul W Ayers

J Chem Theory Comput· June 2023

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Mechanochemical Felkin-Anh Model: Achieving Forbidden Reaction Outcomes with Mechanical Force.
Tom Bettens, Mercedes Alonso, Paul Geerlings, Frank De Proft

J Org Chem· February 2023

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External fields in conceptual density functional theory.
Paul Geerlings, Frank De Proft

J Comput Chem· January 2023

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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Andrew M Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Paul Geerlings

Phys Chem Chem Phys· December 2022

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Properties of the density functional response kernels and its implications on chemistry.
Stijn Fias, Paul W Ayers, Frank De Proft, Paul Geerlings

J Chem Phys· September 2022

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From Density Functional Theory to Conceptual Density Functional Theory and Biosystems.
Paul Geerlings

Pharmaceuticals (Basel)· September 2022

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Extending conceptual DFT to include external variables: the influence of magnetic fields.
Robin Francotte, Tom J P Irons, Andrew M Teale, Frank de Proft, Paul Geerlings

Chem Sci· May 2022

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A Combined Experimental/Quantum-Chemical Study of Tetrel, Pnictogen, and Chalcogen Bonds of Linear Triatomic Molecules.
Freija De Vleeschouwer, Frank De Proft, Özge Ergün, Wouter Herrebout, Paul Geerlings

Molecules· November 2021

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Designing Force Probes Based on Reversible 6π-Electrocyclizations in Polyenes Using Quantum Chemical Calculations.
Tom Bettens, Jochen Eeckhoudt, Marvin Hoffmann, Mercedes Alonso, Paul Geerlings

J Org Chem· June 2021

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Correction to "How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective".
Thijs Stuyver, Frank De Proft, Paul Geerlings, Sason Shaik

J Am Chem Soc· April 2021

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Mechanochemically Triggered Topology Changes in Expanded Porphyrins.
Tom Bettens, Marvin Hoffmann, Mercedes Alonso, Paul Geerlings, Andreas Dreuw

Chemistry· February 2021

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Extending conceptual DFT to include additional variables: oriented external electric field.
Tom Clarys, Thijs Stuyver, Frank De Proft, Paul Geerlings

Phys Chem Chem Phys· January 2021

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Alkaline Earth Metals Activate N and CO in Cubic Complexes Just Like Transition Metals: A Conceptual Density Functional Theory and Energy Decomposition Analysis Study.
Tom Bettens, Sudip Pan, Frank De Proft, Gernot Frenking, Paul Geerlings

Chemistry· October 2020

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How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective.
Thijs Stuyver, Frank De Proft, Paul Geerlings, Sason Shaik

J Am Chem Soc· June 2020

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Autobiography of Paul Geerlings.
Paul Geerlings

J Phys Chem A· May 2020

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Switching between Hückel and Möbius aromaticity: a density functional theory and information-theoretic approach study.
Donghai Yu, Chunying Rong, Tian Lu, Paul Geerlings, Frank De Proft

Phys Chem Chem Phys· February 2020

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