Sorbonne University

Sorbonne Université, the French leader scientific university, will be involved via the Theoretical Chemistry Lab. The group "Modelling materials for energy and environment" is specialized in the modelling of inorganic (nano)materials, surfaces and interfaces, applied in a wide variety of phenomena such as heterogeneous catalysis, nanoparticle stability and spectroscopic response.

Role in the Project

 The group "Modelling materials for energy and environment" lead by Prof. Calatayud will provide models for the calculation of theoretical Raman responses. The final goal is to  generate harmonised Raman spectra without measurement uncertainties to be used as reference for harmonisation. The simulated spectra can be used to design standard reference materials for calibration, training of machine learning chemometric algorithms, or design of Raman-active products. The expertise of the group in the construction of relevant structural models, their characterization by quantum-chemical tools and their application in numerous technological fields is complementary of that of the other members of the project, both theoretical and experimental.

People engaged

Prof. M. Calatayud

Dr. Beata Taudul