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

Project: PHD

StatusFinished
Effective start/end date1/10/11 → 31/12/18
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Equipment

High Performance Computing Technology Platform

Facility/equipment: Technological Platform

Research Output

Coupled-cluster sum-frequency generation nonlinear susceptibilities of methyl (CH3) and methylene (CH2) groups

Research output: Contribution to journal › Article

Probing alkylsilane molecular structure on amorphous silica surfaces by sum frequency generation vibrational spectroscopy: First-principles calculations

Research output: Contribution to journal › Article

Projects

consortium des équipements de calcul intensif

Project: Research