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Theoretical simulation of vibrational spectroscopies based on the Raman effect (VIBRAMAN)
Date du début: 1 sept. 2012, Date de fin: 31 août 2016 PROJET  TERMINÉ 

"The scientific objective of the VIBRAMAN project is to develop and apply computational strategies based on quantum chemical methods (mostly Density Functional Theory) to simulate electronic and vibrational spectroscopies. The project will focus of the theoretical description of photoabsorption, resonance Raman scattering, IR/UV sum-frequency generation and photoelectron spectroscopy. These processes will be investigated with original theoretical approaches developed by the applicant and will be employed to interpret experimental spectra in close collaboration with experimental developments. In particular, the results will provide understanding of the molecular properties and precious help in the design of new photocatalysts, sensitizers and nonlinear optical materials. The simulations will also provide fundamental assignments of spectroscopic data.An additional aim of the proposed project is to complete, maximize and enhance the scientific and management competencies of the applicant. Thus, the VIBRAMAN project is crucial for establishing the applicant as an independent researcher. It will support him in his effort to set up his own research group, to maintain lasting European collaborations and it will facilitate his integration in the Polish academic and scientific environment."