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Laboratoire Interactions, Dynamiques et Lasers

Structures BioMoléculaires

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 Coordinator of the ANR project ESBODYR


          Staff researcher at the Commissariat à L’Energie Atomique et aux énergies alternatives, CEA Saclay.


Research activities



Methods: Non-adiabatic dynamic, Coupled cluster methods (ground and excited states), DFT and TDDFT methods.

Applications:   Photophysics of bio-relevant systems, Non-covalent interactions



Systems: Medium-size and large molecular systems, Bio-relevant systems, nuclear materials





         In the past: Intermolecular force field, Non-local methods for exploring potential energy surfaces


Scientific career

1994-present           Staff researcher at the Commissariat à L’Energie Atomique et aux énergies alternatives, CEA Saclay.

2006-2007              Head of the team «Theroretical chemistry» (DSM/IRAMIS/SPAM), Commissariat à L’Energie Atomique

                              et aux énergies alternatives, CEA Saclay

1994-1993              Post doctorant researcher at the Ecole Polytechnique (Palaiseau) in the group of Gilles Ohanessian.


Scientific production      

62 publications (ISI web of science), h-index : 22 (Nov 2016), 51 lectures and seminars

Last publications:

S. Habka, V. Brenner, M. Mons and E. Gloaguen. Gas-phase spectroscopic signatures of carboxylate-Li+ contact ion pairs: new benchmarks for characterizing ion pairing in solution. J. Chem. Phys. Letters, 7, 1192-1197 (2016).

W. Sohn, V. Brenner, E. Gloaguen and M. Mons. 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. Phys. Chem. Chem. Phys, 18, 29969 - 29978 (2016).

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

Secondary Structures in Phe-containing Isolated Dipeptide Chains: Laser Spectroscopy vs. Quantum Chemistry, Y. Loquais, E. Gloaguen, S. Habka, V. Vaquero-Vara, V. Brenner, B. Tardivel and M. Mons, J. Phys. Chem. A, 119, 5932 (2015).

Direct Spectroscopic Evidence of Hyperconjugation Unveils the Conformational Landscape of Hydrazides, Gloaguen E., Brenner V., Alauddin M., Tardivel B., Mons M.,  Zehnacker-Rentien A., Declerck V., Aitken D. J., Angew. Chem. Int. Ed., 53, 13756 (2014).

On the near UV photophysics of a phenylalanine residue: conformation-dependent pp* state deactivation revealed by laser spectroscopy of isolated neutral dipeptides, Loquais Y., Gloaguen E., Alauddin M., Brenner V., Tardivel B., M. Mons M., Phys. Chem. Chem. Phys., 16, 22192 (2014).

Non-radiative Relaxation of UV Photoexcited Phenylalanine Residues: Probing the Role of Conical Intersections by Chemical Substitution, Malis, M., Loquais, Y., Gloaguen, E., M., Jouvet, C., Brenner, V., Mons, Ljubjic, I., N. Doslic  Phys. Chem. Chem. Phys. 16, 2285 (2014).

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) .

Far/mid infrared signatures of solvent-solute interactions in a microhydrated model peptide chain. Cirtog, M.; Rijs, A.; Loquais, Y.; Brenner, V.; Tardivel, B.; Gloaguen, E.; Mons, M.  J. Phys. Chem. Lett. 3, 3307 (2012).

Assessment of density functional theory for bonds formed between rare gases and open-shell atoms: Computational study of small molecules containing He, Ar, Kr and Xe.   Bertolus M., Major M., Brenner V. Phys. Chem. Chem. Phys, 14, 553 (2012).


Full publications list:  http://www.researcherid.com/rid/B-8950-2013



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

C. Jouvet, Physique des Interactions Ioniques et Molécualires - PIIM, Aix-Marseille University (Marseille, France)



Born 09 Sept. 1966, Vitry sur seine, France



1987                        DEUG A (Bachelor) in Science and Strucutres of Matter, Paris VII University (Paris, France).

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

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

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

Februray 2007           Research habilitation (HDR), Paris Sud University (Orsay, France) - Allowed to supervises researchers


Academic impact and services

Academic services:

- Member of the Editorial Board of Journal of Chemistry (2014 –present)

- Member of the GT Simulation, Chemistry Department, Paris-Saclay University (2014-present)

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

- Member of the Evaluation Committee of pre-proposals of ANR (2014-2015)

- Member of the Scientific Evaluation Committee of the proposals CES 29 "Chimie et biotechnologies, analyse et modélisation" of ANR (2015-2016)

- 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

Organisation of Scientific meetings:

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

- Member of the organising committee of the Journée thématique « 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)

- Organiser of the Journée scientifique en l’honneur de Ph. Millié, 21 Juin 2001, Saclay (France)


Training and Teaching


- PhD. (2 co-supervision, 7 contribution), Post-doc (2 supervisor, 2 contribution), Master 2 (5 supervisor, 3 co-supervision) and Master 1 and Licence (2 supervision, 1 co-supervision)

Participation in defense committees :

- PhD. Jury member: A. Perveaux, Paris-Sud University, December 2015; A. Sen, Paris-Sud University, Orsay, September 2012; V.Dubois, Paris-Sud University, Orsay, September 2002; P. Carcabal, Paris-Sud University, Orsay, 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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