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

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Cuny Jérôme

Assistant professor

E-mail: jerome.cuny[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: 210 Building 3R1B4

Phone: +33 (0)5 61 55 68 36

Fax: +33 (0)5 61 55 60 65

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


2020: Habilitation to Supervise Researches (March 2020, Université Paul Sabatier): Theoretical study of the physicochemical properties of aqueous systems: from the gas to the condensed phase.

2016-2018: Two half-years CNRS delegation at LCPQ, University Paul Sabatier, Toulouse, France.

Since 2012: Assistant professor / Maître de Conférence in the Laboratoire de Chimie et Physique Quantiques of the University Paul Sabatier, Toulouse, France.

2010 - 2012: Associate researcher in the group of Pr. Michele Parrinello at the Computational Science Department of the University of Lugano / Department of Chemistry and Applied Biosciences of the ETH Zürich.

2007 - 2010: PhD in Chemistry in the Inorganic Theoretical Chemistry Group at the Ecole Nationale Supérieure de Chimie de Rennes, France, under the supervision of Pr. Régis Gautier. "Solid-State NMR and modeling: converging tools for the development of new materials".

- Full curriculum vitae (french)

- Full curriculum vitae (english)


Propriétés thermodynamique d’agrégats d’eau

Since my two-years post-doc in the group of Pr. Michele Parrinello, my research activities aim at studying dynamical phenomena to understand how thermal and quantum fluctuations can influence the physical properties and the reactivity of chemical systems. For example, I am particularly interested in temperature dependent nuclear magnetic resonance properties of liquids and condensed matter systems.

Parrinello's group picture in 2012
Parrinello’s group picture in 2012

Since my arrival in the LCPQ in 2012, I have extended my studies to various aggregates 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).

- Nicolas Cinq (2019-now) PhD: "Influence of Impurities on Water-(solvant/gas hydrate) Interfaces Probed by Molecular Dynamics" (Co-supervisor).


L1 Level:
- 2014-2016 Responsable de l’UE chimie de la formation Cap Réussite
- 2014-2016 Chimie en Cap Réussite S0, S1a et S1b (cours/TD)
- 2013-2017 Responsable de la formation S2 Rebondir
- 2012-2020 Responsable de l’UE Chimie du S2 Rebondir
- 2012-2019 Atomistique en S2 Rebondir (cours/TD)
- 2013-2020 Accompagnement L1 Parcours Spéciaux

L2 Level:
- 2013-202à Atomistique et liaison chimique I L2 Parcours Spéciaux (Cours/TD)
- 2013-2020 Atomistique et liaison chimique II L2 Parcours Spéciaux (TD)

L3 Level:
- 2012-2020 Structure Géométrique et Réactivité L3 Chimie (TD)
- 2013-2020 Thermodynamique et Cinétique L3 Chimie (TP)

M1 Level:
- 2012-2016 Résonance magnétique nucléaire en M1 Sciences Physiques et Chimiques Fondamentale (cours/TD/TP)
- 2012-2020 Propriétés fondamentales des matériaux en M1 Sciences et Techniques de la Matière et de l’Énergie, Mention Matériaux (TP)