| Centre
| | | | | | | webmail : intra-extra| Accès VPN| Accès IST | English
Univ. Paris-Saclay


Laboratoire Interactions, Dynamiques et Lasers

Structures BioMoléculaires

tel.jpg +33 1 69 08 37 88
fax.png +33 1 69 08 12 13



Research director in Theoretical Chemistry at the Commissariat à L’Energie 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          



     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                                                                                                                                                                                                                                                          


2007-present                                     Research director in Theoretical Chemistry at CEA (Saclay, France).
2006-2008                                         Head of the team «Theoretical chemistry», CEA (Saclay, France)
1994-2006                                         Staff researcher in Theoretical Chemistry at CEA (Saclay, France)
1994-1993                                         Post-doctoral researcher, Team of Gilles Ohanessian, Ecole Polytechnique, Palaiseau, (France)      



Scientific production                                                                                                                                                                                                                                                  

                 80 publications, h-index : 24/ISI web of science, 26/Google SCholar (Dec. 2021), 76 lectures and seminars 


Major recent publications:
Excited states computation of models of phenylalanine protein chains: TD-DFT and composite CC2/TD-DFT protocols. Lebel, M., Very, T., Gloaguen, E., Tardivel B., Mons, M., Brenner, V., Int. J. Mol. Sci., 23, 621 (2022).
CC2 Benchmark for models of phenylalanine protein chains: 0-0 transition energies and IR signatures of the pp* excited state. Dupuy, M. S., Gloaguen E., Tardivel B., Mons M., Brenner V., J. Chem. Theo. Comput., 16, 601 (2020).
Rationalizing the diversity of amide-amide H-bonding in peptides, using the Natural Bond Orbital method. Brenner V., Gloaguen E., Mons M., Phys. Chem. Chem. Phys., 21, 24601 (2019).
Low-lying excited states of model proteins: Performances of the CC2 method versus multireference methods. Ben Amor N., Hoyau S., Maynau D., Brenner V., J. Chem. Phys., 148, 184105 (2018).
Ion pairs publications:
Ion Pair Supramolecular Structure Identified by ATR-FTIR Spectroscopy and Simulations in Explicit Solvent. Donon J., Habka S., Very T., Charney-Pouget F., Mons M., Aitken D.-J, Brenner V., Gloaguen, E., ChemPhysChem, 22, 1 (2021). 
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., Phys. Chem. Chem. Phys., 21, 12798 (2019).
Foldamers publications:
N–H···X interactions stabilize intra-residue C5 hydrogen bonded conformations in heterocyclic a-amino acid derivatives. Mundlapati, V.-R., Imani, Z., D'mello, V.-C., Brenner, V., Gloaguen, E., Baltaze, J.-P., Robin, S., Mons, M., Aitken, D.-J., Chemical Science, 12, 14826 (2021).
Intrinsic Folding Proclivities in Cyclic β-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, 16479 (2015).

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).              (Allowed to supervise PhD students)
                                           “Towards complex systems”



Academic impact and services                                                                                                                                                           


Academic services:

      - Senior Editorial Board member of International Journal of Molecular Sciences (2020-present)
      - Senior Editorial Board member of General Chemistry (2019-present)
      - Editorial Board member of Journal of Chemistry (2014-2018)
      - Mentor on the platform My Job Glasses (2019-present)
      - Member of the WATOC association « World Association of Theoretical and Computational Chemists »
      - Member of the RFCT (GDR3333) « Réseau Français de Chimie Théorique », the GDR3533 EMIE « Edifices Moléculaires Isolés et  Environnés », the GDR3675 REST
        « REncontres de Spectroscopie Théorique » and the GDR3152 SPECMO « Spectroscopie Moléculaire »
      - Member of the work group 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 Thematic 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)


      q for funding agencies:
            - International projects: DFG (German Research Foundation), «Emmy Noether Programme» (1/2018)
            - National projects: ANR (French National Research Agency)
                        - Committee member: 2015/2016 - Reviewer: Pre-proposals (28/15) and Proposals (12/7)
                        - Expert: 2015 – Proposals (2)
      q for evaluation agencies:
            - University Sorbonne, « Prime d'investissement Unique »: Reviewer, 6 application files (May 2021)
            - HCERES (High Council for the Evaluation of Research and Higher Education, France): Committee member; « DCM – Departement  
            de Chimie », Grenoble University, January 29-31 2020.
      q Participation in defense committees: 
  - PhD. Jury member: G. Breuil, Montpelier University, November 2021 (reviewer), J. Barbosa Martins, Sorbonne Univsersity, May 2021, I. Derbali, Sorbonne 
   University, November 2020 (reviewer), X. Wu, Paris-Saclay University, September 2018; E. Ho, Montpellier University, July 2018 (reviewer); C. Kalai, Sorbonne
   Universités 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: F. Bessac, Paul Sabatier – Toulouse III University, June 2020; D. Scuderi, Paris-Sud University, December 2015.


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)





      - Advice and theoretical support in IONPAIRS (2016-2021) and TUNIFOLDS (2017-2022) ANR projects.
      - Coordination of the ESBODYR ANR project, ANR-14-CE06-0019, 3 partners (2014-2018)
      - 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,  400 000 hours/y)
      - Grants for « Dissemination of  know-how, initiation of scientific collaborations », GDR3533 (2012, 2013 and 2019) and GDR3333 (2020)


Training and Teaching                                                                                                                                                                                                                                        



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



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).




Retour en haut