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


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Louisnard Fernand

Ph.D Student

E-mail : fernand.louisnard[AT]irsamc.ups-tlse.fr

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 :

ORCID iD iconorcid.org/0000-0002-7882-9156


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)

- Full curriculum vitae (english)


Since I started my Ph.D, I have impaggregates of chemical and astro-chemical interest, in particular, molecular aggregats. For instance, some recent studies were devoted to the properties and reactivity of polycyclic aromatic hydrocarbons (PAHs), water clusters, protonated water clusters and methanol clusters.

To carry out these projects, I use various quantum chemical tools, mainly based on the density functional theory (DFT) and the density functional based tight-binding (DFTB) method, molecular dynamics, metadynamics and other enhanced sampling approaches. My work is generally performed in collaboration with experimentalists for the synthesis and the characterisation of compounds.

deMon2k and deMonNano Developpers Workshop 2016 in Zhengzhou (China).
deMon2k and deMonNano Developpers Workshop 2016 in Zhengzhou (China).

I am also involved in the developpement of the deMonNano code (which is a DFTB code) in what concerns all molecular dynamics related routines. More recently, I also started to implement some fonctionalities in the deMon2k code (a DFT code) so I belong to the deMon community (see the above picture).

- Full publication list


- Maxime Morinière (2012-2013) Master 2 training period : "Ab Initio Molecular Dynamics Study of the Addition of Hydrogen to Carbon Monoxide in Water Aggregates" (Supervisor).

- Thi Thuong Nguyen (2011-2015) PhD : "First-Principles Calculations of Solid-State Transition Metal NMR Parameters in Inorganic Materials" (Co-supervisor).

- Kseniia Korchagina (2012-2016) PhD : "Molecular Dynamics Study of the Structural, Dynamic and Thermodynamic Properties of Molecular Aggregates" (Co-supervisor).

- Arthur Huguenot (2016) Master 1 training period : "Structural, dynamical and thermodynamics properties of methanol clusters" (Supervisor).

- Linjie Zheng (2017-now) PhD : "Excited States and Solvatochromism Properties of Large Organic Molecules : from in vivo cell imaging to dye-sensitized solar cells" (Supervisor).

- Fernand Louisnard (2018-now) PhD : "Energy Landscapes and Nuclear Quantum Effects : Parallel-Tempering Path-Integral Molecular Dynamics Approach" (Co-supervisor).


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)

Schoolsl :
- 2019 Molecular Dynamics TCCM Winter School School for advanced sciences of Luchon, Luchon-Superbagnères, FRANCE