Projects per year
Personal profile
Expertise
- Quantum chemical calculations on atomic and molecular systems and molecular interactions.
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Collaborations and top research areas from the last five years
Projects
- 69 Finished
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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., De Proft, F., Geerlings, P. & Fias, S.
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., Geerlings, P. & De Proft, F.
1/10/13 → 1/03/18
Project: Fundamental
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OZR2394: Verhoging van de resolutie van paleomilieu reconstructies met behulp van stabiele isotopen: een kwantumchemische benadering.
1/10/12 → 30/09/13
Project: Fundamental
Research output
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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
3 Citations (Scopus) -
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 AccessFile3 Citations (Scopus) -
The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds
Geerlings, P., Van Alsenoy, C. & De Proft, F., Jan 2024, In: Theoretical Chemistry Accounts. 143, 1, 12 p., 3.Research output: Contribution to journal › Article › peer-review
Open AccessFile3 Citations (Scopus)31 Downloads (Pure) -
External fields in conceptual density functional theory
Geerlings, P. & De Proft, F., 30 Jan 2023, In: Journal of Computational Chemistry. 44, 3, p. 442-455 14 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile16 Citations (Scopus)31 Downloads (Pure) -
Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules
Wang, B., Geerlings, P., Van Alsenoy, C., Ayers, P. W. & De Proft, F., 13 Jun 2023, In: Journal of Chemical Theory and Computation. 19, 11, p. 3223-3236 14 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile8 Citations (Scopus)23 Downloads (Pure)
Activities
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Official graduation ceremony promotion 2013
Paul Geerlings (Speaker)
21 Feb 2014Activity: Talk or presentation › Talk or presentation at a workshop/seminar
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Official graduation ceremony promotion 2012
Paul Geerlings (Speaker)
8 Mar 2013Activity: Talk or presentation › Talk or presentation at a workshop/seminar
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Official graduation ceremony promotion 2011
Paul Geerlings (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)
Paul Geerlings (Editor)
2012Activity: Publication peer-review and editorial work › Editorial activity
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Unknown (External organisation)
Paul Geerlings (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
Author: Denayer, M., De Vleeschouwer, F., Teunissen, J., Hennecke, U. & Geerlings, P., Sep 2019Student thesis: Master's Thesis
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DFT-gebaseerde evaluatie van de sulfeen/thiol reductiepotentiaal: van modelsystemen tot 2-Cys peroxiredoxine
Author: Billiet, L., Roos, G., Geerlings, P. & Messens, J., 2009Supervisor: Roos, G. (Promotor)
Student thesis: Master's Thesis
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Predicting global and local reactivity descriptors, the neural network approach
Author: Jacobs, M., De Vleeschouwer, F., Vermeersch, L., Geerlings, P. & Elskens, M., Sep 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
Author: Tielens, F., Geerlings, P., De Proft, F. & Skara, G., 29 Apr 2016Student thesis: Doctoral Thesis