Elaboration of quantum chemistry methods for the simulation and the interpretation of nonlinear vibrational signatures of functionalized surfaces

TETSASSI FEUGMO, CONRARD GIRESSE (PI)
CHAMPAGNE, Benoit (CoI)

Unit of theoretical and structural physico-chemistry

Project: PHD

Project Details

Status	Finished
Effective start/end date	1/10/11 → 31/12/18

2 Article

Probing alkylsilane molecular structure on amorphous silica surfaces by sum frequency generation vibrational spectroscopy: First-principles calculations
Tetsassi Feugmo, C. G., Liégeois, V., Caudano, Y., Cecchet, F. & Champagne, B., 21 Feb 2019, In : The journal of chemical physics. 150, 7, p. 074703 074703.
Research output: Contribution to journal › Article › peer-review
Coupled-cluster sum-frequency generation nonlinear susceptibilities of methyl (CH3) and methylene (CH2) groups
Tetsassi Feugmo, C. G., Liégeois, V. & Champagne, B., 9 Nov 2017, In : Physical Chemistry Chemical Physics. 19, 44, p. 29822 - 29832 11 p.
Research output: Contribution to journal › Article › peer-review

1 Active

consortium des équipements de calcul intensif
CHAMPAGNE, B.
1/01/11 → 31/12/22
Project: Research

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