Projects per year
Personal profile
Expertise
- Quantum chemical calculations on atomic and molecular systems and molecular interactions.
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Dive into the research topics where Paul Geerlings is active. These topic labels come from the works of this person. Together they form a unique fingerprint.
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Collaborations and top research areas from the last five years
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Projects
- 69 Finished
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OZR2666: Development of a new type of molecular switches based on expanded porphyrins using a combined conceptual and computational approach (FWO)
Geerlings, P. (Administrative Promotor)
1/10/14 → 30/09/15
Project: Fundamental
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FWOTM735: Qualitative insights into conduction in molecular electronic devices using the Source-and-sink potential method and density functional theory based chemical concepts.
Stuyver, T. (Mandate), De Proft, F. (Administrative Promotor), Geerlings, P. (Co-Promotor) & Fias, S. (Co-Promotor)
1/10/14 → 30/09/18
Project: Fundamental
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FWOTM707: Conceptual and computational investigation of ligand redox-noninnocence in transition metal complexes: rational design of redox active ligands
Pintér, B. (Administrative Promotor), Geerlings, P. (Co-Promotor) & De Proft, F. (Co-Promotor)
1/10/13 → 1/03/18
Project: Fundamental
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SRP9: Strategic Research Programme: Conceptual Density Functional Theory: Towards a general treatment of chemical reactivity and design of molecules with optimal reactivity properties
De Proft, F. (Administrative Promotor), Tielens, F. (Co-Promotor), Geerlings, P. (Administrative Promotor) & De Proft, F. (Co-Promotor)
1/11/12 → 31/10/24
Project: Fundamental
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FWOTM649: Interplay between chemical reactivity and aromaticity: theoretical developments and application to large aromatic carbon compounds: from cyclacenes to graphene nanoribbons
Geerlings, P. (Co-Promotor), De Proft, F. (Co-Promotor) & Fias, S. (Administrative Promotor)
1/10/12 → 30/09/18
Project: Fundamental
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Exploring Intrinsic Bond Properties with the Fukui Matrix from Conceptual Density Matrix Functional Theory
Wang, B., Geerlings, P., Heidar-Zadeh, F., Ayers, P. W. & De Proft, F., 25 Feb 2025, In: Journal of Chemical Theory and Computation. 21, 4, p. 1695-1708 14 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile5 Citations (Scopus)15 Downloads (Pure) -
Bond Lengths and Dipole Moments of Diatomic Molecules under Isotropic Pressure with the XP-PCM and GOSTSHYP Models
Eeckhoudt, J., De Proft, F., Alonso Giner, M. & Geerlings, P., 27 Aug 2024, In: Journal of Chemical Theory and Computation. 20, 17, p. 7430-7442 13 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile3 Citations (Scopus)54 Downloads (Pure) -
Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies
Wang, B., Geerlings, P., Liu, S. & De Proft, F., 13 Feb 2024, In: Journal of Chemical Theory and Computation. 20, 3, p. 1169-1184 16 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile9 Citations (Scopus)41 Downloads (Pure) -
Slope of the Delocalization Function Is Proportional to Analytical Hardness
Wang, B., Geerlings, P., Heidar-Zadeh, F., Ayers, P. W. & De Proft, F., 14 Nov 2024, In: Journal of Physical Chemistry Letters. 15, 45, p. 11259-11267 9 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile2 Citations (Scopus)6 Downloads (Pure) -
Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT
Wibowo-Teale, M., Huynh, B. C., Wibowo-Teale, A. M., De Proft, F. & Geerlings, P., 29 May 2024, In: Physical Chemistry Chemical Physics. 26, 21, p. 15156-15180 25 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile4 Citations (Scopus)66 Downloads (Pure)
Activities
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Official graduation ceremony promotion 2013
Geerlings, P. (Speaker)
21 Feb 2014Activity: Talk or presentation › Talk or presentation at a workshop/seminar
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Official graduation ceremony promotion 2012
Geerlings, P. (Speaker)
8 Mar 2013Activity: Talk or presentation › Talk or presentation at a workshop/seminar
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Official graduation ceremony promotion 2011
Geerlings, P. (Speaker)
16 Mar 2012Activity: Talk or presentation › Talk or presentation at a workshop/seminar
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The Emerging Role of Quantum Chemistry in Environmental Science. (Journal)
Geerlings, P. (Editor)
2012Activity: Publication peer-review and editorial work › Editorial activity
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Unknown (External organisation)
Geerlings, P. (Member)
1 Jan 1997 → 31 Dec 2001Activity: Membership › Membership of external research organisation
Thesis
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Designing stable and redox active radicals through the chemical compound space via a stochastic search
Denayer, M. ((PhD) Student), De Vleeschouwer, F. (Promotor), Teunissen, J. (Advisor), Hennecke, U. (Jury) & Geerlings, P. (Jury), Sept 2019Student thesis: Master's Thesis
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DFT-gebaseerde evaluatie van de sulfeen/thiol reductiepotentiaal: van modelsystemen tot 2-Cys peroxiredoxine
Billiet, L. ((PhD) Student), Roos, G. (Promotor), Geerlings, P. (Promotor) & Messens, J. (Jury), Roos, G. (Promotor), 2009Student thesis: Master's Thesis
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Predicting global and local reactivity descriptors, the neural network approach
Jacobs, M. ((PhD) Student), De Vleeschouwer, F. (Promotor), Vermeersch, L. (Advisor), Geerlings, P. (Jury) & Elskens, M. (Jury), Sept 2022Student thesis: Master's Thesis
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Understanding the electronic and structural effects ik homogeneous and heterogeneous catalysis: a conceptual and computational approach
Tielens, F. (Jury), Geerlings, P. (Promotor), De Proft, F. (Co-promotor) & Skara, G. ((PhD) Student), 29 Apr 2016Student thesis: Doctoral Thesis