Université Paul Sabatier - Bat. 3R1b4 - 118 route de Narbonne 31062 Toulouse Cedex 09, France

December 2020 :

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Students 2017

Jules COIGNARD, a 2nd year ’classe preparatoire’ student at INP Toulouse, is doing an internship with Aude Simon (MAD group) until mid-June. He will be working on geometry optimizations and calculation of harmonic spectra of PAH-derived molecules using DFT approaches.

Gauthier BOISSARD is doing his Master 2 intership in the PTC team under the supervision of Martial Boggio-Pasqua. His research subject is : computational study of the photoisomerization mechanism of dimethyldihydropyrene derivatives.

Sekou FADIGA is doing his Master 2 internship in the GMO team under the supervision of Thierry Leininger and Stefano Evangelisti. His research subject is: Study of Electronic Wave Function of Carbon Nanotubes: Application of the Calculation of the TPS Tensor in the Context of a Hückel and ab initio Hamiltonian.

Arthur HUGUENOT is doing his Master 2 internship in the MAD team under the supervision of Mathias Rapacioli. He is working on Transition State Search with the DFTB Method. The purpose of his intership is to implement the “Nudged Elastic Band” (NEB) method in the deMonNano code.

Timothé MELIN is a Master 2 student who is working on the following subject: X-Ray Absorption Spectroscopy and Relativity. The purpose of this internship is to simulate XANES spectra for f-block elements. His work is supervised by Trond Saue in the GMO group.

Mohammed-Amine BOUAMMALI is a Master 2 student who is working on multiferroic complexes. In particular, he is studying the magneto-electric coupling in CuCl2 using a wavefunction based approach. Suspecting the Dzyialoshinskii-Moryia term being behind this phenomenon, they aim at understanding the microscopic effects responsible for this coupling.

Sebastian SITKIEWICZ is a Master student currently working with Eduard Matito at the Donostia International Physics Center in the University of the Basque Country. His Master’s thesis focuses on improving DFT functionals performance for the calculation of linear and nonlinear optical properties (NLOP). Starting from Feb. 20th, he will spend 3 months at the LCPQ working with Pierre-Francois Loos exploring the possibilities of finding model systems with non-trivial NLOP. Do not hesitate to have a chat with him if you see him around!

For one week in February, the lab is hosting Fabio, a young high-shoool student. Fabio has already been a visitor in two other theoretical chemistry laboratories: with Vincent Robert in Strasbourg and with Yannick Carissan in Marseilles.

Jihan LOUBANI , Amara CHRAYTEH and Vicent BORRAS de LLANO are M1 Mundus TCCM students. You can find them in office 221. They plan to do their M1 internship in the lab in spring 2017.

Jesús CERDA CALATAYUD is a TCCM student who is doing his Master in the MAD team with Aude Simon. His work is untitled "Studies by ab initio molecular dynamics of asphaltenes in solution at the interface liquid water".