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Sujet de stage / Master 2 Internship

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Electronic relaxation in gas phase bio-relevant systems: toward a modeling of photochemical stability of life.

Contact: BRENNER Valérie, , valerie.brenner@cea.fr, +33 1 69 08 37 88
Summary:
Computational study of excited states of bio-relevant systems - Ab initio investigations of the nonradiative relaxation mechanisms - Non-adiabatic dynamics and size-extensive Coupled Cluster (CC) methods.
Possibility of continuation in PhD: Oui
Deadline for application:30/04/2018

Full description:
Many complex molecular systems absorbing light in the near UV spectral range, including those of paramount biological importance, like DNA bases or proteins, are endowed with mechanisms of excited-state deactivation following UV absorption. These mechanisms are of major importance for the photochemical stability of these species since they provide them a rapid and efficient way to dissipate the electronic energy in excess into vibration, thus avoiding photochemical processes to take place and then structural damages which affect the biological function of the system. In this context, the study of gas phase bio-relevant systems such peptides as proteins building blocks should lead to better understanding the photophysical phenomena involved in the relaxation mechanisms of life components. The focus of this work concerns the implementation of a computational strategy to both characterize the first excited states and simulate their potential energy surfaces in order to determine the relaxation pathways. This theoretical research project contains then the development, evaluation and validation of modern quantum chemical methods dedicated to excited states. It will be backed up by key gas phase experiments performed in the two partner teams of this project, experiments using recent development of the spectroscopic techniques in gas phase.
Technics/methods used during the internship:
Quantum Chemistry Simulation - Local computer and/or supercomputer

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