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Portrait de Dr. Denis Hagebaum-reignier
AMU iSm2 Service 561
Campus Scientifique de St Jérôme
Marseille cedex 20

04 91 28 91 87

Keywords : Theoretical and computational chemistry, Polycyclic Aromatic Hydrocarbons, Aromaticity, Chirality, Excited states



2001: Ph.D. in Physical/Theoretical Chemistry at the University of Bordeaux, France (Prof. J.-C. Rayez and Dr. T. Stoecklin, Institut des Sciences Moléculaires de Bordeaux )
Thesis title : "Theoretical contributions to the study of triatomic reactions"
2002: Post-doc at the University of Queensland, Australia (Prof. S. Smith, Centre for Computational Molecular Science) :
- Development of new quantum scattering methodologies applied to small molecules
2003: Associate Professor, Aix-Marseille Université, Marseilles, France

  • Mathematics for chemists, physicists and engineers (1st year BSc, Portail Marie-Curie)
  • Chemical bonding and molecular symmetries for chemists (2nd-year BSc)
  • Groups and molecular symmetries for physicists and chemists (2nd-year BSc)
  • Introduction in theoretical chemistry (1st-year MSc) - Group theory for chemists (1st-year MSc)


  • Aromaticity :
  • Reactivity of organic compounds at low temperature in rare gas matrices
  • Highly excited electronic states of small molecules
  • Fitting of ab initio potential energy surfaces


Publications (19)
RéférenceRésumé graphique
Theoretical chemical ionization rate constants of the concurrent reactions of hydronium ions (H3O+) and oxygen ions (O2+) with selected organic iodides

Rafal Strekowski, Coralie Alvarez, Jeanne Petrov-Stojanović, Denis Hagebaum-Reignier, Henri Wortham, Journal of Mass Spectrometry, 2019. <hal-02094728>
Full-Dimensional Ab Initio Potential Energy Surface and Vibrational Energy Levels of Li2H

Michiko Ahn Furudate, Denis Hagebaum-Reignier, Gwang-Hi Jeung, Molecules, 2019, 24, 26. <hal-01988672>
Radical-assisted polymerisation in interstellar ice analogues : formyl radical and polyoxymethylene

T. Butscher, F. Duvernay, G. Danger, T Torro, G. Lucas, Yannick Carissan, Denis Hagebaum-Reignier, T. Chiavassa, Monthly Notices of the Royal Astronomical Society, 2019. <hal-02094727>
Study on chemical kinetics of HTO + H2 → H2O + HT for design of tritium breeding blanket

Michiko Ahn Furudate, Seungyon Cho, Denis Hagebaum-Reignier, Fusion Engineering and Design, 2018, 136, 438-441. <hal-01988705>
A generalized Brillouin theorem (GBT)-like implementation to optimize Valence Bond wave function for excited states

Julien Racine, Yannick Carissan, Denis Hagebaum-Reignier, Stéphane Humbel, Computational and Theoretical Chemistry, 2017, 1116, 184 - 189. <hal-01469404>
Weight Watchers électronique : calculez votre poids de formes résonantes

Yannick Carissan, Denis Hagebaum-Reignier, Stephane Humbel, Nicolas Goudard, L'Actualité Chimique, 2016, 406, 36-40. <hal-01347244>
Mesomerism, Ring & Substituent Effects, A Computational Chemistry Experiments

Djameleddine Khatmi, Yannick Carissan, Denis Hagebaum-Reignier, Nicolas Goudard, Stéphane Humbel, journal of laboratory chemical education, 2016, 4, 25-34. <hal-01347226>
Recasting Wave Functions into Valence Bond Structures: A Simple Projection Method to Describe Excited States

Julien Racine, Denis Hagebaum-Reignier, Yannick Carissan, Stephane Humbel, Journal of Computational Chemistry, 2016, 37, 771-779. <hal-01306875>
Potential energy surfaces of the electronic states of Li2F and Li2F−

Somnath Bhowmick, Denis Hagebaum-Reignier, Gwang-Hi Jeung, Journal of Chemical Physics, 2016, 145, 034306. <hal-01347624>
HuLiS, a program to teach mesomerism and more

Nicolas Goudard, Denis Hagebaum-Reignier, Stéphane Humbel, Yannick Carissan, Journal of Physics: Conference Series, 2016, 738, 12015 - 12015. <hal-01380727>


Communications orales et par affiche (1)
RéférenceRésumé graphique
Yannick Carissan, Denis Hagebaum-Reignier, Nicolas Goudard, Stéphane Humbel. HuLiS a program to recast molecular orbital wave functions into Lewis structures. 5th International Conference on Mathematical Modeling in Physical Sciences, May 2016, Athènes, Greece. ⟨hal-01408046⟩
Chapitres d'ouvrages (1)
RéférenceRésumé graphique
Yannick Carissan, Goudard Nicolas, Denis Hagebaum-Reignier, Stéphane Humbel. Localized Structures at the Hückel Level, a Hückel-Derived Valence Bond Method. Applications of Topological Methods in Molecular Chemistry, 2016. ⟨hal-02095737⟩