Equipment renewal for the Consortium des Equipements de Calcul Intensif (CECI)

Bontempi, Gianluca (PI)
Champagne, Benoit (CoPI)
Geuzaine , Christophe (CoPI)
RIGNANESE, Gian- MARCO (CoPI)
Lazzaroni, Roberto (CoPI)

Unit of theoretical and structural physico-chemistry

Project: Research

Short title	Renouvellement d’équipements CECI
Status	Finished
Effective start/end date	1/01/22 → 31/12/23

Attachment to an Research Institute in UNAMUR

NISM

73 Article
2 Poster
1 Comment/debate

DFT Investigation of the Stereoselectivity of the Lewis-Acid-Catalyzed Diels-Alder Reaction between 2,5-Dimethylfuran and Acrolein
Chellegui, M., Trabelsi, M., Champagne, B. & Liégeois, V., 14 Jan 2025, In: ACS Omega. 10, 1, p. 833-847 15 p.
Research output: Contribution to journal › Article › peer-review

Open Access
Investigating Impacts of Local Pressure and Temperature on CVD Growth of Hexagonal Boron Nitride on Ge(001)/Si
Franck, M., Dabrowski, J., Schubert, M. A., Vignaud, D., Achehboune, M., Colomer, J. F., Henrard, L., Wenger, C. & Lukosius, M., 6 Jan 2025, In: Advanced Materials Interfaces. 12, 1, 9 p., 2400467.
Research output: Contribution to journal › Article › peer-review
Modeling second harmonic generation at alcohol/air interfaces. A molecular multi-layer approach
Ramos, T. N. & Champagne, B., 2025, In: Journal of Molecular Liquids. 428, p. 127499
Research output: Contribution to journal › Article › peer-review

1 Active
2 Finished

Molecular Cages
Colasson, B. (PI) & Leherte, L. (Researcher)
30/06/23 → …
Project: Research
Metal complexes of calixarenes
Reynaud, O. (PI), Jabin, I. (PI), Wouters, J. (PI), Leherte, L. (Researcher), Nyssen, N. (Researcher) & Giraud, N. (Researcher)
15/06/22 → 30/10/23
Project: Research
Charge transferability in proteins
Lecomte, C. (PI), Guillot, B. (Researcher), Jelsch, C. (Researcher), Leherte, L. (Researcher) & Vercauteren, D. (CoI)
1/01/05 → 30/12/06
Project: Research

10 Publication peer-review
6 Participation in workshop, seminar, course
5 Participation to a Symposium, a study Day
5 Oral presentation
More
- 2 Membership of committee
- 1 Membership of board

ACS Applied Nano Materials (Journal)
Leherte, L. (Peer reviewer)
9 Mar 2025
Activity: Publication peer-review and editorial work types › Publication peer-review
Controlling Spin by Materials Design in Light-Emitting Applications: a Computational Perspective
Olivier, Y. (Speaker)
14 Nov 2024
Activity: Talk or presentation types › Oral presentation
Molecules (Journal)
Leherte, L. (Peer reviewer)
1 Oct 2024
Activity: Publication peer-review and editorial work types › Publication peer-review