{ {{Address:}} } Laboratoire de Chimie et Physique Quantiques, IRSAMC, Université Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse Cedex 4, France { {{Office:}} } 221 Building 3R1B4 { {{Phone:}} } { {{Fax:}} } --- {{{SHORT CV}}}
{ {{2018 - 2021:}} } Ph.D in Theoretical chemistry Paul Sabatier University, {{Laboratoire de Chimie et Physique Quantiques (LCPQ)}}, Toulouse, FRANCE. Exploration of energetic landscapes and nuclear quantum effects: A Parallel-Tempering Path-Integral Molecular Dynamics approach. Director: Aude Simon Co-director: Jérôme Cuny
{ {{2017 - 2018}} } Master 2 in Theoretical chemistry and computational modelling, TCCM ERASMUS Mundus Master, Valencia, SPAIN.
{ {{2016 - 2017:}} } Master 1 in Theoretical chemistry and modelling, Paul Sabatier University, Toulouse, FRANCE.
{ {{2012 - 2015:}} } Bachelor in chemistry "Parcours spéciaux",
Paul Sabatier University, Toulouse, FRANCE.
- [Full curriculum vitae (french)-> doc1215 ]
- [Full curriculum vitae (english)-> doc1214 ]
{{{RESEARCH ACTIVITIES}}}
I am developping methods (Path Integral Molecular Dynamics (PIMD), asynchronous Replica Exchange Molecular Dynamics (REMD) and (Replica Exchange Path Integral Molecular Dynamics (PIREMD) to enhance Molecular Dynamic simulations on the [deMonNano->http://demon-nano.ups-tlse.fr/] code (which is a DFTB code) and the [deMon2k->http://demon-software.com/public_html/index.html] code (a DFT code). Using the right parallelization method for their implementation, they fit perfectly the architecture of supercomputers and show a great scaling peformance.
In the second part of my Ph.D I will use these methods to determine the impact of Nuclear Quantum Effects (NQEs) on:
- neutral and protonated water clusters
- proton transfer on water clusters
- the behavior of protons adsorbed on metals surfaces such as silver, gold or ruthenium
- the absorption and emission properties of simple organic molecules in aqueous solvant.
- [Full publication list -> ******* ]
{{{TEACHING}}}
{{L1 Level:}}
-{{2018-2019 Physique}} S2 Rebondir (27h Cours/TD)
{{L2 Level:}}
-{{2018-2019 Atomistique et liaison chimique I}} L2 Parcours Spéciaux (4h Cours/TD)
{{L3 Level:}}
-{{2018-2020 Structure Géométrique et Réactivité}} L3 Chimie (14h TD) -{{2018-2020 Thermodynamique et Cinétique}} L3 Chimie (20h TP)
{{Schools:}}
-{{2019 Molecular Dynamics}} TCCM Winter School\} School for advanced sciences of Luchon, Luchon-Superbagnères, FRANCE
{{{ORAL COMMUNICATIONS}}}
-{{MPI implementation of the Parallel-Tempering Molecular Dynamics (PTMD) approach in deMon2k.}}
F. Louisnard, J. Cuny, A. Simon
19th deMon developpers Workshop, Fréjus (France), May 2019\} -{{Synchronous and Asynchronous implementation of the Parallel-Tempering Molecular Dynamics method in the codes deMonNano and deMon2k}}
F. Louisnard, J. Cuny, A. Simon
Les Toulousaines du Calcul Atomique et Moléculaire" –TouCAM, Toulouse (France), November 2019\}