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PhD opening ENS Lyon (No replies)

edumont-ensl
8 years ago
edumont-ensl 8 years ago

A PhD opening is funded at ENS Lyon (to begin Oct. 2016) concerning the elucidation of the nanoparticules-induced generation of radicals. Such NPs [1] are actively studied within the framework of the LabEx Primes, for their potential in hadrontherapy and radiotherapy. Modelling can unravel the mode of interaction of NPs with duplex DNA and characterize the pathways underlying generation of radicals. Our group has a strong expertise to determine interaction modes between sensitizers and DNA [2], to tackle energy transfer [2] or radical chemistry [3] and also in nanosciences.

Our calculations will also seek to assess the size effect, and provide parameters for the Monte Carlo simulations performed at the Institute of Nuclear Physics of Lyon. DFT can indeed significantly improve the data currently used in the radiochemistry codes developed by M. Beuve and coworkers.

This project will take place within the Department of Chemistry of the ENS Lyon, in close collaboration with IPNL and experimentalists from various laboratories. The project will benefit from the computational facilities offered by the PSMN cluster. Candidates are expected to have background in modeling (either DFT, classical or hybrid dynamics) is desirable. Interviews will take place early June.

References:

[1] L. Sancay et al., ACS Nano 9, 2477-2488 (2015)

[2] E. Dumont et al., J. Phys. Chem. Lett. 4, 4119-4124 (2013) and J. Phys. Chem. Lett. 6, 576-580 (2015)

[3] E. Dumont et al., Nucl. Acids Res. 44, 56-62 (2016)




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Ab initio (from electronic structure) calculation of complex processes in materials