Phd Student Position Within The Laboratory for

Il y a 6 mois


Namur, Belgique Université de Namur Temps plein

**Responsabilities**:
**Profile**:

- have an expertise in either [or both] electronic structure calculations (Time-Dependent Density Functional Theory, wavefunction-based methods ) or [and] molecular dynamics simulations.
- be autonomous.
- be a dynamic and enthusiastic team player.
- be highly motivated by conducting a collaborative research project with experimentalists.
- have good communications skills in English (reading, writing and speaking).
- to be able to present clearly his research results.
- be familiar with Linux operating system.
- to have an experience with programming languages (C, Fortran, Python, Perl, bash, ).

**Additional information**:
**References**

[1] Morton, C. M.; Zhu, Q.; Ripberger, H.; Troian-Gautier, L.; Toa, Z. S. D.; Knowles, R. R.; Alexanian, E. J.; J. Am. Chem. Soc. 2019, 141, 13253-13260

[2] Troian-Gautier, L.; Swords, W. B.; Meyer, G. J.; Acc. Chem. Res. 2019, 52, 170-179.

[3] Aydogan, A.; Bangle, R. E.; Cadranel, A.; Turlington, M. D.; Conroy, D. T.; Cauët, E.; Singleton, M. L.; Meyer, G. J.; Sampaio, R. N.; Elias, B.; Troian-Gautier, L.; J. Am. Chem. Soc. 2021, 143, 15661-15673.

[4] Olivier, Y.; Yurash, B.; Muccioli, L.; D’Avino, G.; Mikhnenko, O.; Sancho-García, J. C.; Adachi, C.; Nguyen, T. Q.; Beljonne, D.; Physical Review Materials 2017, 1, 075602.

[5] Di Meo, F.; Fabre, G.; Berka, K.; Ossman, T.; Chantemargue, B.; Paloncýová, M.; Marquet, P.; Otyepka, M.; Trouillas, P. ; Pharmacological Research 2016, 111, 471-486.

[6] Di Meo, F. ; Lemaur, V. ; Cornil, J. ; Lazzaroni, R. ; Duroux, J.L. ; Olivier, Y. ; Trouillas, P. ; J. Phys. Chem. A 2013, 117, 2082.

**Laboratory for Computational Modeling of Functional Materials**

Prof. Yoann is heading the Laboratory for Computational Modeling of Functional Materials (LCMFM) at the University of Namur since the 1st of July 2019. The LCMFM is part of the Namur Institute for Structured Matter (NISM). The research activities within the LCMFM are focused on the theoretical description of the structural and opto-electronic properties of -conjugated organic materials in the bulk, at organic/organic interfaces as well as charged and optical excitation dynamics and transport properties. The group develops and applies multiscale computational techniques to investigate these topics, combining first principle electronic structure calculations ((Time-Dependent) Density Functional Theory, wavefunction-based methods, ), molecular dynamics simulations, Kinetic Monte Carlo techniques as well as tight-binding electronic structure calculations beyond the single molecule scale parameterized from first principle calculations. The research within the LCMFM benefits from the full access to the computing facilities from the “Consortium des Équipements de Calcul Intensif” (CÉCI), a consortium of high-performance computing centers of the Universities from the French Community of Belgium supported by the F.R.S-FNRS and the Walloon Region and the Tier-1 CENAERO supercomputer of the Fédération Wallonie-Bruxelles which are entirely used for theoretical calculations in Chemistry and Physics.

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