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Univ. Paris-Saclay


Laboratoire Interactions, Dynamiques et Lasers

Structures BioMoléculaires

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Staff researcher at the Commissariat à l'énergie atomique et aux énergies alternatives, CEA Saclay


Research activities                                                                                                                                                                                                                                                      



Ab initio quantum chemistry, Molecular physics:

- Non-covalent interactions, Excited state computations (Non-adiabatic dynamic, Size-extensive CC and MRCI linear scaling methods, Time-dependent density functional theory)

             - Intermolecular force field, Non-local methods for exploring potential energy surfaces



     Systems:       Medium-size and large molecular systems, bio-relevant systems, materials for nuclear applications 


     Tools:          Quantum chemistry codes: Academic and commercial codes - Turbomole, Gaussian, Qchem, Molcas, Newton-X;

                         «Home-made» codes: Conical intersections (CIOpt), Multireference methods (LCPQ UMR5626, Toulouse, France)




Scientific career                                                                                                                                                                                                                                                          


1994-present                        Staff researcher at the Commissariat à l'énergie atomique et aux énergies alternatives (Saclay, France).

2006-2008                            Head of the team «Theoretical chemistry», Commissariat à l'énergie atomique et aux énergies alternatives (Saclay, France).

1993-1994                            Post-doctoral researcher, Team of Gilles Ohanessian., Ecole Polytechnique, Palaiseau, (France).      



Scientific production                                                                                                                                                                                                                                                  

67 publications (ISI web of science), h-index : 23 (Sept. 2019), 71 lectures and seminars


5 recent publications:

Identification of ion pairs in solution by IR spectroscopy: crucial contributions of gas phase data and simulations. Habka S., Very T., Donon J., Vaquero-Vara V., Tardivel B., Charnay-Pouget F., Mons M., Aitken D.J., Brenner V., Gloaguen E., PCCP., 21, 12798 (2019).

Low-lying excited states of model proteins: Performances of the CC2 method versus multireference methods. N. Ben Amor, S. Hoyau, D. Maynau, V. Brenner. J. Chem. Phys. 148, 184105 (2018).

Local NH – π interactions involving aromatic residues of proteins: influence of backbone conformation and ππ* excitation on the π H-bond strength, as revealed from studies of isolated model peptides. Sohn W.Y., Brenner V., Gloaguen E., Mons M., PCCP, 18, 29969 (2016).

Intrinsic Folding Proclivities in Cyclic b-Peptide Building Blocks: Configuration and Heteroatom Effects , Analyzed by Conformer-Selective Spectroscopy and Quantum Chemistry, Alauddin, M., Gloaguen E., Brenner V.,Tardivel B., Mons M., Zehnacker-Rentien A., Declerck V., Aitken D.J., Chem. Eur. J., 21, 1 (2015).

Unravelling the Mechanisms of Radiationless Deactivation in Model Peptides Following Photoexcitation of a Phenylalanine Residue.  Malis, M., Ljubjic, I., Doslic, N., Loquais; Y., Gloaguen, E., Tardivel, B., Broquier, M., Jouvet, C., Brenner, V., Mons, M. J. Am. Chem. Soc., 134, 20340 (2012).


Researcher-ID account: http://www.researcherid.com/rid/B-8950-2013  or Orcid : http://orcid.org/0000-0002-8004-1157

See also my recent publications in the HAL-CEA basis.




M. Bertolus, DEN/DEC/SECS/LLCC, CEA Cadarache (Saint-Paul-Lez-Durance, France)

S. Hoyau, N. Ben Amor et D. Maynaud, Laboratoire de Chimie et Physique Quantique - LCPQ, Paul Sabatier University (Toulouse, France)

P. Carcabal, M. Broquier et Gilles Grégoire, Institut des Sciences Moléculaires - ISMO, Paris Sud University (Orsay, France)

G. Bernadat, Faculté de Pharmacie, Université Paris-Sud (Chatenay-Malabry, France)




Born 09 Sept. 1966, Vitry sur seine, France


1985-1987                        DEUG A (Bachelor) in Science and Structures of Matter, Paris VII University, Paris (France)

1989                                 Master degree (level 1) in Chemical Physics, Paris VII University, Paris (France).

1990                                 DEA (Master level 2) in Computationnal and Theroretical Chemistry, Paris XI University, Orsay (France).

1990-1993                        Ph.D. Thesis in Chemical Physics, Paris XI University, Orsay (France).         (With honors)

                                         “Modelisation of intermolecular forces and characterization of the potential energy surfaces in small van der Waals complexes”.

Februray 2007                  Research habilitation (HDR), Paris XI University, Orsay (France).   “Towards complex systems”    (Allowed to supervise PhD students)



Academic impact and services                                                                                                                                                           


Academic services:

- Senior Editorial Board member of General Chemistry (2019-now)

- Editorial Board member of Journal of Chemistry (2014 -2018)

- Mentor on the platform My Job Glasses (2019-now)

- Member of the work group Simulation, Chemistry Department, Paris-Saclay University (2014-now)

- Member of the Users’ Board of the Centralized computing Center TGCC/CCRT (2012- now)

- Member of the Theme Workshop « Expérience in silico : vers une modélisation explicite des systèmes réels » in the « Fédération de Chimie Physique de Paris Saclay » (CPPS, FRE3510 CNRS), 2012

- Responsible for the website of the Theoretical Chemistry Team, DSM/DRECAM/SPAM, CEA Saclay (2004-2006)


Expertises for funding agencies:

        - International projects: Project DFG « Emmy Noether Programme » (1/2018)

        - National projects: 2015/2016 ANR projects; Pre-proposals (28/15) and Proposals (12/7)


Organisation of Scientific meetings:

 - Organizer of the annual meetings of the ANR project ESBODYR (2014-2108)

 - Co-organizer of the « CFCAM Discussion meeting: Excited state from small molecules to more complex systems », April 15-16 2014, UPEM, Marne-la-Vallée University (France)

 - Member of the organizing committee of the thematic workshop « Physico-chimie des excitations électroniques et vibrationnelles : dialogue théorie-expérience » of the Fédération de Chimie Physique de Paris Saclay (CPPS,   FRE3510 CNRS),  2013, Orsay (France).

 - Member of the organizing committee of the « Séminaire Résidentiel du SPAM », 9-11 Octobre 2006, Etretat (France)

 - Organizer of the seminars of the “Service des photons, Atomes et Molécules” , 2001-2003, DSM-CEA Saclay (France)

       - Organizer of the scientific day in honor of Ph. Millié, June 21 2001, Saclay (France)





         Coordination of the ESBODYR ANR project, ANR-14-CE06-0019, 3 partners (2014-2018)
        - Advice and theoretical support in IONPAIRS (2016-2020) and TUNIFOLDS (2017-2020) ANR projects.

        - Responsible for LFP in the project NEEDS-Matériaux, “Grand défi CNRS”, (2013-2015)

        - Member of the binational projects PHC-Cogito (Croatia, 2011-2012) and PHC-STAR (Korea, 2012-2013)

        - Responsible of annual projects to access to the HPC resources .of national GENCI supercomputing center (2011-now, 1.6  M.hours per year)


Training and Teaching                                                                                                                                                                                                                                        



- Post-docs (4 supervison, 3 contribution), PhD. (2 co-supervision, 11 contribution), Master 2/Master 1/Licence (6 supervision, 4 co-supervision)


Participation in defense committees:

      - PhD. Jury member: X. Wu, Paris-Saclay University, September 2018; E. Ho, Montpellier University, July 2018 (reviewer); C. Kalai, Sorbonne Université University, July 2018; A. Perveaux, Paris-Sud University, December 2015; A. Sen, Paris-Sud University, September 2012; V.Dubois, Paris-Sud University, September 2002; P. Carcabal, Paris-Sud University, December 2000.

      - HDR Jury member: D. Scuderi, Paris-Sud University, December 2015.


Teaching :

1997-1999               Preceptorship «Bonds in Chemistry» ESPCI - Ecole Supérieure de Physique et de Chimie Industrielles (Paris, France).

1998-2003               Tutorials, «Quantum Chemistry methods», Master in Physical chemistry (level 2), Paris XI University (Orsay, France).

2002-2004               Courses, «Quantum Chemistry methods», Master in Physical chemistry (level 2), Paris XI University (Orsay, France).



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