Density Functional Theory Study of 1,3-Dipolar Cycloadditions Reactions

CHAMPAGNE, Benoit (PI)
Adjieufack, Abel Idrice (PI)

Project: Research

Description

projet de recherche dans le cadre de la bourse de doctorat mixte CERUNA de Mr. Abel Idrice ADJOIEUFACK

Status	Finished
Effective start/end date	1/11/17 → 31/12/20

5 Article

Density functional theory investigation of the electronic and optical properties of metallo-phthalocyanine derivatives
Zouaghi, M. O., Arfaoui, Y. & Champagne, B., Oct 2021, In: Optical Materials. 120, 111315.
Research output: Contribution to journal › Article › peer-review

Open Access
File
8 Downloads (Pure)
Topological investigation of the reaction mechanism of glycerol carbonate decomposition by bond evolution theory
Adjieufack, A. I., Liégeois, V., Mbouombouo Ndassa, I. & Champagne, B., 9 Mar 2021, In: RSC Advances. 11, 17, p. 10083-10093 11 p.
Research output: Contribution to journal › Article › peer-review

Open Access
File
14 Downloads (Pure)
Density Functional Theory Investigation of the Binding of ThioTEPA to Purine Bases: Thermodynamics and Bond Evolution Theory Analysis
Cherni, E., Adjieufack, A. I., Champagne, B., Abderrabba, M., Ayadi, S. & Liégeois, V., 21 May 2020, In: Journal of physical chemistry A. 124, 20, p. 4068-4080 13 p.
Research output: Contribution to journal › Article › peer-review

Open Access
File
8 Downloads (Pure)

1 Finished

CÉCI – Consortium of high performance computing centers
CHAMPAGNE, B., Lazzaroni, R., Geuzaine , C., Chatelain, P. & Knaepen, B.
1/01/18 → 31/12/22
Project: Research

High Performance Computing Technology Platform
Benoît Champagne (Manager)
Technological Platform High Performance Computing
Facility/equipment: Technological Platform