Projects per year
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Dive into the research topics where Unit of theoretical and structural physico-chemistry is active. These topic labels come from the works of this organisation's members. Together they form a unique fingerprint.
Collaborations and top research areas from the last five years
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Profiles
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Multiresolution analysis of electron density maps
Leherte, L. (PI), Vercauteren, D. (PI) & Meurice, N. (Researcher)
1/09/95 → …
Project: Research
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Topological analysis of protein electron density maps
Leherte, L. (PI), Vercauteren, D. (PI) & Biname, J. (Researcher)
30/09/91 → …
Project: Research
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EuroCC3: National Competence Centres in the framework of EuroHPC Phase 3
Champagne, B. (PI)
1/04/26 → 31/03/29
Project: Research
Research output
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A hybrid classical-quantum algorithm to simulate ECD spectra – the case of tryptophan zwitterions in water
Hernandez, R. O., Soldera, A. & Champagne, B., 4 Feb 2026, In: Physical Chemistry Chemical Physics. 28, 5, p. 3183-3192 10 p.Research output: Contribution to journal › Article › peer-review
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Calculation of UV–Vis Absorption Spectra of Linear Perylene Diimide Oligomers by Time-Dependent Density Functional Theory Simulation
Olarte Hernandez, R., Liégeois, V., Champagne, B. & Soldera, A., Feb 2026, In: ChemPhotoChem. 10, 2, e202500256.Research output: Contribution to journal › Article › peer-review
Open AccessFile3 Downloads (Pure) -
Catalytically Active Metallic Monolayers on (101) and (001) Facets of Anatase
Rybakov, A., Vercauteren, D. & Larin, A., Apr 2026, In: Theoretical Chemistry Accounts. 145, 4, 22 p., 34.Research output: Contribution to journal › Article › peer-review
Activities
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21st International Conference on Density Functional Theory and its Applications
Beaujean, P. (Poster)
23 Aug 2026 → 26 Aug 2026Activity: Participating in or organising an event types › Participation in conference
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21st International Conference on Density Functional Theory and Its Applications (DFT 2026)
Vercauteren, D. (Contributor)
23 Aug 2026 → 27 Aug 2026Activity: Participating in or organising an event types › Participation in conference
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20th International Conference on Theoretical Aspects of Catalysis
Rubirigi, C. (Poster)
6 Jul 2026 → 10 Jul 2026Activity: Participating in or organising an event types › Participation in conference
Prizes
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best oral communication award
Meinguet, C. (Recipient), 5 Jun 2013
Prize: Prize (including medals and awards)
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Bourse de recherche scientifique de l'OTAN
Leherte, L. (Recipient), 1 Apr 1993
Prize: Fellowship awarded competitively
Press/Media
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New Brucella melitensis Findings Has Been Reported by Investigators at University of Namur (Influence of Heme and Ph On the Oligomeric States of brucella Melitensis Bacterioferritin)
30/09/26
1 item of Media coverage
Press/Media: Expert Comment
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Data on Chemical Physics Discussed by Researchers at University of Namur [Depolarization and Reversal Ratios From Diagonally Dominated (Hyper)Polarizabilities]
28/09/26
1 item of Media coverage
Press/Media: Expert Comment
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Research on Calcium-Activated Potassium Channels Detailed by Researchers at University of Liege [Further Investigations on Natural and Synthetic Bis-(1,2,3,4-tetrahydroisoquinoline) Derivatives Interacting with the Apamin-Sensitive Site of ...]
26/08/26
1 item of Media coverage
Press/Media: Expert Comment
Datasets
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CCDC 197146: Experimental Crystal Structure Determination
Bouchard, G. (Contributor), Carrupt, P.-A. (Contributor), Happaerts, T. (Contributor), Lambert, D. M. (Contributor), Ooms, F. (Contributor), Oscari, O. (Contributor), Testa, B. (Contributor) & Wouters, J. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2003
DOI: 10.5517/cc6m4kh, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc6m4kh&sid=DataCite
Dataset
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CCDC 1021629: Experimental Crystal Structure Determination
Colaço, M. (Contributor), Dubois, J. (Contributor) & Wouters, J. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2015
DOI: 10.5517/cc1392s8, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc1392s8&sid=DataCite
Dataset
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CCDC 282947: Experimental Crystal Structure Determination
Aschenbach, L. (Contributor), Castagnoli, N. (Contributor), Dumont, W. (Contributor), Frederick, R. (Contributor), Krief, A. (Contributor), Ooms, F. (Contributor), Van der Schyf, C. (Contributor) & Wouters, J. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2007
DOI: 10.5517/cc9hfbj, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc9hfbj&sid=DataCite
Dataset
Student theses
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Analyse et modélisation de nouveaux inhibiteurs non nucléosidiques de la transcriptase inverse du virus de l'immunodéficience humaine de type 1 (VIH-1)
Boland, S. (Author), Durant, F. (Supervisor), Andre, J.-M. (Jury), Hevesi, L. (Jury), Wouters, J. (Jury) & Burny, A. (Jury), 27 Feb 2004Student thesis: Doc types › Doctor of Sciences
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Apport de la chimie calculatoire à la modélisation de diagrammes de phases.
Fontaine, M. (Author), Andre, J.-M. (Supervisor), Perpete, É. (Jury), Sporken, R. (Jury), ADJIMAN, C. (Jury) & Charlot, M. (Jury), 2003Student thesis: Doc types › Doctor of Sciences
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Approche structurale et fonctionnelle de la première enzyme de la voie de la sérine: PHGDH, une cible potentielle pour le traitement du cancer
Themans, Q. (Author), Wouters, J. (Supervisor), Leherte, L. (President), Unterlass, J. (Jury), Sirigu, S. (Jury) & Röhrig, U. (Jury), 18 Oct 2019Student thesis: Doc types › Doctor of Sciences
File