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DUFLOT Denis

par Denis DUFLOT - publié le , mis à jour le

Maître de conférences
Université Lille 1

Contact :
- Bâtiment P5 - Bureau 061
- Tel : +33(0)3 20 43 49 80
- Denis.DUFLOT@univ-lille1.fr
- Profil ResearchGate
- Profil GoogleScholar

Thèmes de recherche

- Chimie Quantique
- Calculs ab initio

Recherches actuelles
- Application à la formation de molécules d’intérêt astrophysique, atmosphérique et biologique
- Spectroscopie de molécules en phase gazeuse (Photo-électrons, UV et Rayons X)
- Calcul de surfaces de potentiel

Programmes de recherche
- Labex CAPPA
COST "Our Astro-Chemical history"" (2015-2019)
- COST "The Chemical Cosmos" (2009-2013)
- ANR FORCOMS (2009-2012)
- COST ECCL (2009-2013)
- COST EIPAM (2005-2009)
- COST RADAM (2004-2007)

Bibliographie récente

"White paper " :
L. Wiesenfeld, W.-F. Thi, P. Caselli, A. Faure, L. Bizzocchi, J. Brandão, D. Duflot, E. Herbst, S. J. Klippenstein, T. Komatsuzaki, C. Puzzarini, O. Roncero, H. Teramoto, M. Toda, A. van der Avoird, H. Waalkens : "Theory of Gas Phase Scattering and Reactivity for Astrochemistry"
https://arxiv.org/abs/1610.00438

J. Lovrić, D. Duflot, M. Monnerville, C. Toubin, S. Briquez : "Water Induced Organization of Palmitic Acid at the Surface of a Model Sea-Salt Particle : a Molecular Dynamics Study"
J. Phys. Chem. A. 120 (51), 10141–10149 (2016).
DOI : http://dx.doi.org/10.1021/acs.jpca.6b07792

S. Douix, D. Duflot, D. Cubaynes, J.-M. Bizau, A. Giuliani : " Photoionization of the Buckminsterfullerene Cation"
J. Phys. Chem. Lett. 8 (1), 7–12 (2017). DOI : http://dx.doi.org/10.1021/acs.jpclett.6b02558

S. Ohtomi, M. Hoshino, A. Suga, A. Kato, D. Duflot, P. Limão–Vieira, H. Tanaka : " Studies on GeF4 valence and Rydberg states by Electron Impact Spectroscopy and ab initio calculations"
J. Phys. Chem. A. 120 (46), 9170–9177 (2016).
DOI : http://dx.doi.org/10.1021/acs.jpca.6b0913810.1021

P. Limão–Vieira, D. Duflot, F. Ferreira da Silva, E. Lange, N. C. Jones, S. V. Hoffmann, M. A. Śmiałek , M. J. Brunger : "Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods"
J. Chem. Phys., 145, 034302 (2016). DOI : http://dx.doi.org/10.1063/1.4955334

S. Bailleux, D. Duflot, S. Aiba, S. Nakahama, H. Ozeki : "Nitrosyl iodide, INO, a potential trace atmospheric species : a combined theoretical and experimental study"
Chem. Phys. Lett., 650, 73–75 (2016). [ http://dx.doi.org/0.1016/j.cplett.2016.02.069]

C. Serralheiro, D. Duflot, F. Ferreira da Silva, S. V. Hoffmann, N. C. Jones, N. J. Mason, B. Mendes, P. Limão-Vieira : "Toluene Valence and Rydberg Excitations as Studied by ab initio Calculations and Vacuum Ultraviolet (VUV) Synchrotron Radiation"
J. Phys. Chem. A. 119 (34), 9059–9069 (2015). [http://dx.doi.org/10.1021/5b05080]

F. Ferreira da Silva, D. Duflot, S. V. Hoffmann, F. N. Rodrigues, G. G. B. de Souza, N. J. Mason, S. Eden, P. Limão-Vieira : "On the valence shell spectroscopy of anesthetic halothane as studied by vacuum ultraviolet (VUV) synchrotron radiation, electron scattering and ab initio calculations"
J. Phys. Chem. A. 119 (31), 8503–8511 (2015).
[ http://dx.doi.org/10.1021/acs.jpca.5b05308)

L. Hormain, M. Monnerville, C. Toubin, D. Duflot, B. Pouilly, S. Briquez, M. Bernal-Uruchurtu, R. Hernández-Lamoneda : "Ground state analytical ab initio intermolecular potential for the Cl2-water system"
J. Chem. Phys. 142, 144310 (2015). [ http://dx.doi.org/10.1063/1.4917028]

S. Bailleux, D. Duflot, K. Taniguchi, S. Sakai, H. Ozeki, T. Okabayashi, W. C. Bailey : "Fourier transform microwave and millimeter-wavespectroscopy of bromoiodomethane, CH2BrI"
J. Phys. Chem. A. 118 11744–11750 (2014). [http://dx.doi.org/10.1021/jp510119e]

D. Duflot, M. Hoshino, P. Limão-Vieira, A. Suga, H. Kato, H. Tanaka : "BF3 Valence and Rydberg States as Probed by Electron Energy Loss Spectroscopy and ab Initio Calculations".
J. Phys. Chem. A, 118 10955−10966 (2014). [ http://dx.doi.org/10.1021/jp509375y)

M. Labuda , J. Guthmuller , M.-J. Hubin-Franskin , J. Delwiche , D. Duflot , N. J. Mason , S. Vronning-Hoffmann , N. Jones , P. Limao-Vieira : "Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations"
J. Chem. Phys. 141, 104311 (2014) ; [http://dx.doi.org/10.1063/1.4894762]

P. Limão-Vieira, D. Duflot, M.-J. Hubin-Franskin, J. Delwich, S. Hoffmann, L. Chiari, D. Jones, M. Brunger, C. Lopes : "The Electronic States of Tetrahydrofurfuryl Alcohol (THFA) as Studied by VUV Spectroscopy and ab initio Calculations"
J. Phys. Chem. A, 2014, 118, 6425–6434 (Franco Gianturco Festschrift), http://dx.doi.org/10.1021/jp501634w

L. Chiari, H. Duque, D. B. Jones, P. Thorn, Z. Pettifer, G. da Silva, P. Limao-Vieira, D. Duflot, M.-J. Hubin-Franskin, J. Delwiche, F. Blanco, G. García, C. Lopes, K. Ratnavelu, R. White : "Differential cross sections for intermediate-energy electron scattering from α−tetrahydrofurfuryl alcohol : excitation of electronic-states"
J. Chem. Phys. 141 , 024301 (2014). http://dx.doi.org/10.1063/1.4885856

H. V. Duque, L. Chiari, D. B. Jones, P. A. Thorn, Z. Pettifer, G. B. da Silva, P. Limão-Vieira, D. Duflot, M.-J. Hubin-Franskin, J. Delwiche, F. Blanco, G. García, M. C. A. Lopes, K. Ratnavelu, R. D. White, M. J. Brunger : "Cross sections for electron scattering from α-tetrahydrofurfuryl alcohol"
Chem. Phys. Lett., 608 161−166 (2014). http://dx.doi.org/10.1016/j.cplett.2014.05.087

F. Dayou, D. Duflot, A. Rivero-Santamaría, M. Monnerville : "A global ab initio potential energy surface for the X2A’ ground state of the Si+OH -> SiO+H reaction"
J. Chem. Phys. 139, 204305 (2013). http://dx.doi.org/10.1063/1.4832324

P. S. Peters, D. Duflot, L. Wiesenfeld, Céline Toubin : "The H + CO ⇌ HCO reaction studied by ab initio benchmark calculations"
J. Chem. Phys. , 139 164310–(1–15) (2013). http://dx.doi.org/10.1063/1.4826171

C. Brunet, R. Antoine, P. Dugourd, D. Duflot, F. Canon, A. Giuliani, L. Nahon : "Valence shell direct double photodetachment in polyanions".
New J. Phys., 15 063024–(1–10) (2013). http://dx.doi.org/10.1088/1367-2630/15/6/063024

P. Limão-Vieira, D. Duflot, M. Hoshino, F. Ferreira da Silva, H. Tanaka : " Studies of low-lying triplet states in 1,3-C4F6, c-C4F6 and 2-C4F6 by electron energy-loss spectroscopy and ab initio calculations ".
Chem. Phys. Lett., 574 32−36 (2013). http://dx.doi.org/10.1016/j.cplett.2013.04.059

V. Taquet, P. S. Peters, C. Kahane, C. Ceccarelli, A. López-Sepulcre, C. Toubin, D. Duflot, L. Wiesenfeld : "Modelling of deuterated water ice formation".
A&A 550 A127 (2013). http://dx.doi.org/10.1051/0004-6361/201220084

Collaborations

  • P. Limão-Vieira, Laboratório de Colisões Atómicas e Moleculares, Lisbonne, Portugal
  • N. J. Mason, The Open University, Department of Physical Sciences
    Milton Keynes, Royaume-Uni
  • J. Delwiche, M.-J. Hubin-Franskin, Université de Liège, Belgique
  • M. J. Bunger, Flinders University, Adelaide, Australie
  • A. Giuliani, Synchrotron SOLEIL & CEPIA-INRA, Nantes, France
  • H. Tanaka, Sophia University, Tokyo, Japon

Éducation

  • 1994 : Thèse : "Étude ab initio du radical éthynyle et de la fragmentation du dication éthyne".
  • 1995 : Post-Doc, Laboratoire de Spectroscopie d’Electrons Diffusés, Universtité de Liège, Belgique
  • 2009 : Habilitation : "Étude ab initio de molécules en phase gazeuse : double ionisation, spectroscopies en couches de valence et de cœur".