Projects per year
Fingerprint
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
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
Profiles
-
Pierre Beaujean
- Namur Institute of Structured Matter
- Technological Platform High Performance Computing
- Unit of theoretical and structural physico-chemistry
Person: Temporary Scientific Staff, Scientific Staff researcher with a Term Contract
-
Andrea Bonvicini
- Technological Platform High Performance Computing
- Namur Institute of Structured Matter
- Unit of theoretical and structural physico-chemistry
Person: Scientific Staff PostDoc Scholar
-
SYNPYR: Development of an innovative SYNERGIST of botanical extracts of Dalmatian pyrethrum
1/01/23 → 30/06/24
Project: Research
Research output
-
A quantum chemical investigation of the second hyperpolarizability of p-nitroaniline
Kaka, K. S., Beaujean, P., Castet, F. & Champagne, B., 21 Sept 2023, In: J. Chem. Phys.. 159, 11, 114104.Research output: Contribution to journal › Article › peer-review
Open Access -
A Selenenium-Bridged 10-Boratriptycene Lewis Acid
Osi, A., Tumanov, N., Wouters, J., Chardon, A. & Berionni, G., 19 Jan 2023, In: Synthesis (Germany). 55, 2, p. 347-353 7 p.Research output: Contribution to journal › Article › peer-review
-
Association of Pyramidal Boron Lewis Superacids with Pyridines: Bending 2,4,6-Collidine with the 10-Sulfonium-9-boratriptycene
OSI, A., Niessen, N., Mahaut, D., Champagne, B., Chardon, A., Tumanov, N., Berionni, G. & Wouters, J., 2 May 2023, In: Zeitschrift fuer Anorganische und Allgemeine Chemie. 649, 9-10, e202300009.Research output: Contribution to journal › Article › peer-review
Activities
-
Ruthenium Complexes as a Test System to Unravel the Symmetry Effects on the Second-Order Nonlinear Optical Responses of Molecular Switches
Pierre Beaujean (Speaker)
28 Aug 2023Activity: Talk or presentation types › Oral presentation
-
Séminaire Résidentiel Interdisciplinaire 2023 de la Faculté des Sciences : le partage d'informations
Laurence Leherte (Organiser)
3 Apr 2023 → 4 Apr 2023Activity: Participating in or organising an event types › Participation in workshop, seminar, course
-
RSC Advances (Journal)
Laurence Leherte (Peer reviewer)
24 Mar 2023Activity: Publication peer-review and editorial work types › Publication peer-review
Prizes
-
best oral communication award
MEINGUET, Celine (Recipient), 5 Jun 2013
Prize: Prize (including medals and awards)
-
Bourse de recherche scientifique de l'OTAN
Leherte, Laurence (Recipient), 1 Apr 1993
Prize: Fellowship awarded competitively
-
Press/Media
-
University of Namur Reports Findings in Science (Understanding the surrounding effects on Raman optical activity signatures of a chiral cage system: Cryptophane-PP-111)
Vincent Liégeois & Lou D'HAESE
10/11/23
1 item of Media coverage
Press/Media: Expert Comment
-
University of Namur Reports Findings in Science (Three-Dimensional Rotational Averaging Using Irreducible Sets of Linearly Independent Fundamental Isotropic Cartesian Tensors: A Computational Approach)
2/11/23
1 item of Media coverage
Press/Media: Expert Comment
-
University of Namur Researcher Describes Research in Chemical Physics (Third-harmonic scattering optical activity: QED theory, symmetry considerations, and quantum chemistry applications in the framework of response theory)
Benoît Champagne & Andrea Bonvicini
3/10/23
1 item of Media coverage
Press/Media: Expert Comment
Datasets
-
CCDC 171076: Experimental Crystal Structure Determination
Le Bourdonnec, B. (Creator), Cauvin, C. (Contributor), Meulon, E. (Creator), Yous, S. (Creator), Goossens, J. (Creator), DURANT, F. (Contributor), Houssin, R. (Creator) & Henichart, J. (Creator), University of Namur, 1 Jan 2003
DOI: 10.5517/cc5r0lh, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc5r0lh&sid=DataCite
Dataset
-
3D structure of a Brucella melitensis porin: molecular modelling in lipid membranes
LOPES RODRIGUES, M. (Contributor), Zanuy, D. (Creator), Alemán, C. (Creator), Michaux, C. (Contributor) & Perpete, E. (Contributor), University of Namur, 13 Oct 2019
DOI: 10.6084/m9.figshare.7531406.v1, https://tandf.figshare.com/articles/3D_structure_of_a_i_Brucella_melitensis_i_porin_molecular_modelling_in_lipid_membranes/7531406/1
Dataset
-
CCDC 1537421: Experimental Crystal Structure Determination
Tumanova, N. (Contributor), Tumanov, N. (Contributor), Robeyns, K. (Contributor), Fischer, F. (Contributor), Fusaro, L. (Contributor), Morelle, F. (Contributor), Ban, V. (Contributor), Hautier, G. (Contributor), Filinchuk, Y. (Contributor), Wouters, J. (Contributor), Leyssens, T. (Contributor) & Emmerling, F. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2018
DOI: 10.5517/ccdc.csd.cc1nlt79, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1nlt79&sid=DataCite
Dataset
Student theses
-
Analyse et modélisation de nouveaux inhibiteurs non nucléosidiques de la transcriptase inverse du virus de l'immunodéficience humaine de type 1 (VIH-1)
Author: Boland, S., 27 Feb 2004Supervisor: Durant, F. (Supervisor), Andre, J. (Jury), Hevesi, L. (Jury), Wouters, J. (Jury) & Burny, A. (External person) (Jury)
Student thesis: Doc types › Doctor of Sciences
File -
Apport de la chimie calculatoire à la modélisation de diagrammes de phases.
Author: Fontaine, M., 2003Supervisor: Andre, J. (Supervisor), Perpete, É. (Jury), Sporken, R. (Jury), ADJIMAN, C. (External person) (Jury) & Charlot, M. (External person) (Jury)
Student thesis: Doc types › Doctor of Sciences
-
Approche structurale et fonctionnelle de la première enzyme de la voie de la sérine: PHGDH, une cible potentielle pour le traitement du cancer
Author: Themans, Q., 18 Oct 2019Supervisor: Wouters, J. (Supervisor), Leherte, L. (President), Unterlass, J. (External person) (Jury), Sirigu, S. (External person) (Jury) & Röhrig, U. F. (External person) (Jury)
Student thesis: Doc types › Doctor of Sciences
File