Applications are invited for a fully funded 3-years PhD position to work on the electronic structure modeling of porous coordination polymers.

The project aims at computationally designing novel materials for gas separation that use light stimulus to efficiently capture and release the gas. The work will involve the understanding of the mechanism by which experimentally synthesized photoactive materials are capable to selectively adsorb certain gases. Due to their poor performance, we seek to predict how such materials should be modified in order to enhance the efficiency of the process. The candidate will learn to use several methods for this project, i.e. DFT, TDDFT, GW/BSE and classical molecular dynamics and Monte Carlo methods. The thesis will be performed at the SIMaP laboratory (http://simap.grenoble-inp.fr/) in Grenoble (France) under the supervision of Roberta Poloni (https://sites.google.com/site/robertapoloniswebpage/home) but the PhD candidate is expected to work together with other researchers involved, Claudio Attaccalite (http://www.attaccalite.com/ CNRS, Marseille, France) and Li-Chiang Lin (MIT) and Prof. Jihan Kim (http://molsim.kaist.ac.kr/KAIST, Korea).

The applicants should have a University degree in physics, chemistry or engineering.

To apply please send an application cover letter explaining briefly your motivation and interest in this position to roberta.poloni@simap.grenoble-inp.fr, also a CV including the transcript of your undergraduate degree, and name and e-mail address of two academic referees.

Applications will be considered until the position is filled.