Opening of a post-doctoral position on the topic:

«Theoretical modeling and simulations of spectral properties and dynamical processes in polyaromatic hydrocarbon (PAH) molecules, complexes and clusters »

A 2-year postdoctoral research position is opened to work on the theoretical modeling and simulations of spectral properties and dynamical processes in PAH molecules, complexes and clusters. It will typically include the theoretical studies of vibrational and electronic spectroscopy, formation, reactivity, relaxation upon energy deposit and fragmentation. This position implies one year at Laboratoire de Chimie et Physique Quantiques in Toulouse followed by one year at Institut des Sciences Moléculaires in Orsay. The 2-year position is supported by the ANR project GASPARIM concerned with the Gas Phase properties of PAHs in the Interstellar Medium, which involves the collaborative work of the theory groups in Toulouse (LCPQ/IRSAMC) and Orsay (ISMO), as well as two experimental teams in Orsay (ISMO) and Toulouse (IRAP), both involved in laboratory molecular astrophysics experiments. The theoretical groups in Toulouse and Orsay will work in close collaboration. The proposed position (theoretical part of the project) involves molecular computing developments combining molecular structure and dynamics, and simulations in connection with the experimental studies.

References: M. Rapacioli and F. Spiegelman, J. Comp. Theoret. Chem., 7, 44 (2011); M. Rapacioli, F. Calvo, F. Spiegelman, C. Joblin and D. Wales. J. Phys. Chem. A 109, 4487 (2005); M. Basire, P. Parneix, F. Calvo, T. Pino and Ph. Bréchignac, J. Phys. Chem. A, 113, 6947 (2009); M. Rapacioli, F. Calvo, C. Joblin, P. Parneix, F. Spiegelman, J. Phys. Chem. A, 111, 2999, (2007).

We look for candidates with a PhD in Theoretical Molecular Physics or Theoretical Chemistry, experienced in several of the following fields:

− ab initio calculations in the context of the DFT/TDDFT framework 

− semi-empirical methods (tight-binding) 

− molecular dynamics or Monte Carlo algorithms 

− statistical theories of reactivity and fragmentation

− numerical developments and/or programming for molecular simulation. 

The candidate should also show motivation for collaborative work. The position, available from now, will start at latest on september,1st,2011.

For application contact

Mathias Rapacioli, Laboratoire de Chimie et Physique Quantique,IRSAMC, CNRS and Université de Toulouse,

Research group Modélisation Agrégats Dynamique

Pascal Parneix, Institut des Sciences Moléculaires d'Orsay, CNRS and Université de Paris-Sud e-mail: [log in to unmask] Research group Astrophysique et Edifices Moléculaires/ISMO Website : www.ppm-u.psud.fr