Organisation profile
Organisation profile
The objectives of the Alliance group: the bundling of the forces, insights, competencies of the three groups, into one group that exhibits the strongest expertise in theoretical computational modeling research in Flanders and Belgium, as well as internationally in terms of dimension to become. This will further strengthen the position of both universities in this domain. Although the research has a common denominator, the subdisciplines cover a very wide domain of fundamental work around density matrix theory, development of reactivity descriptors, development of power fields and applications ranging from organic and inorganic chemistry, catalysis, polymers, biomolecules to graphene. One group can not bear this, however, the union of these three groups can.
Keywords
- Quantum Chemistry
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Research output
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Extending conceptual DFT to include additional variables: oriented external electric field
Clarys, T., Stuyver, T., De Proft, F. & Geerlings, P., 14 Jan 2021, In: Physical Chemistry Chemical Physics. 23, 2, p. 990-1005 16 p., 990.Research output: Contribution to journal › Article › peer-review
Open AccessFile36 Citations (Scopus)171 Downloads (Pure) -
Mechanochemically Triggered Topology Changes in Expanded Porphyrins
Bettens, T., Hoffmann, M., Alonso Giner, M., Geerlings, P., Dreuw, A. & De Proft, F., 15 Feb 2021, In: Chemistry - a European Journal. 27, 10, p. 3397-3406 10 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile18 Citations (Scopus)169 Downloads (Pure) -
Autobiography of Paul Geerlings
Geerlings, P., 7 May 2020, In: J. Phys. Chem. A. 124, 18, p. 3503-3506 4 p., 3503.Research output: Contribution to journal › Editorial
Open Access -
Conceptual density functional theory: status, prospects, issues
Geerlings, P., Chamorro, E., Chattaraj, P. K., De Proft, F., Gazquez, J., Liu, S., Morell, C., Toro-Labbé, A., Vela, A. & Ayers, P. W., 31 Jan 2020, In: Theoretical Chemistry Accounts. 139, 2, 36.Research output: Contribution to journal › Article › peer-review
Open AccessFile369 Citations (Scopus)827 Downloads (Pure) -
How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective
Stuyver, T., De Proft, F., Geerlings, P. & Shaik, S., 3 Jun 2020, In: Journal of the American Chemical Society. 142, 22, p. 10102-10113 12 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile47 Citations (Scopus)200 Downloads (Pure)