DRF: Thesis SL-DRF-17-0174 - instn

DRF: Thesis SL-DRF-17-0174
RESEARCH FIELD
Atomic and molecular physics / Physique de l'état condensé, chimie et nanosciences
TITLE
Electronic dynamics of bio-relevant systems: toward a modeling of the deactivation processes of excited states
ABSTRACT
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 size of
the systems, their flexibility, the existence of non-covalent interactions which governs structures and the nature of the excited states
require the use of sophisticated theoretical models in order to characterize the preferentially formed conformations in gas phase as well as
to investigate the electronic relaxation mechanisms of the first excited states. The focus of the PhD project 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 our group on flexible
molecules using recent spectroscopic techniques which provide precise data on the spectroscopic properties and electronic dynamic of
relaxation. Moreover, it will take place in the context of one ANR project, ESBODYR or "Excited States of BiO-relevant systems: towards
ultrafast conformational Dynamics with Resolution", (Coord V. Brenner, 2014-2017).
LOCATION
Institut rayonnement et matière de Saclay
Service Laboratoire Interactions, Dynamique et Lasers
Place: Saclay
Start date of the thesis: 01/10/2017
CONTACT PERSON
Valérie BRENNER
CEA
DRF/IRAMIS/LIDyL/SBM
Laboratoire Interactions, Dynamique et Lasers, UMR9222
CEA Saclay Bât 522
F91191 Gif/Yvette, France.
Phone number: +33 1 69 08 37 88
Email: [email protected]
Commissariat à l'énergie atomique et aux énergies alternatives
Institut national des sciences et techniques nucléaires
www­instn.cea.fr
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UNIVERSITY / GRADUATE SCHOOL
Paris-Saclay
Sciences Chimiques: Molécules, Matériaux, Instrumentation et Biosystèmes (2MIB)
FIND OUT MORE
http://iramis.cea.fr/Pisp/valerie.brenner/
http://iramis.cea.fr/LIDyL/SBM/
THESIS SUPERVISOR
Valérie BRENNER
CEA
DRF/IRAMIS/LIDyL/SBM
Laboratoire Interactions, Dynamique et Lasers, UMR9222
CEA Saclay Bât 522
F91191 Gif/Yvette, France.
Commissariat à l'énergie atomique et aux énergies alternatives
Institut national des sciences et techniques nucléaires
www­instn.cea.fr
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