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

0491 28 9187


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


- Introduction to Quantum Mechanics (2nd-year BSc)
- Mathematics for chemists (2nd-year BSc)
- Theoretical Chemistry (1st-year MSc) - Group theory for chemists (1st-year MSc)


- Highly excited electronic states of small molecules : application to reactions of alkali and transition metals with H2, CN, N2, C2H4
- Fitting of ab initio potential energy surfaces
- Weights of resonant Lewis structures in mesomery
- Magnetic properties of diradicals

Publications (15)
RéférenceRésumé graphique
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>
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>
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>
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>
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>
Formation mechanism of glycolaldehyde and ethylene glycol in astrophysical ices from HCO • and • CH 2 OH recombination: an experimental study

T. Butscher, Fabrice Duvernay, P. Theule, G. Danger, Yannick Carissan, Denis Hagebaum-Reignier, T. Chiavassa, Monthly Notices of the Royal Astronomical Society, 2015, 453, 1587 - 1596. <hal-01208164>
Magnetic exchange coupling in bis-nitroxides: a theoretical analysis of the solvent effects

Esther Coulaud, Denis Hagebaum-Reignier, Didier Siri, Paul Tordo, Nicolas Ferré, Physical Chemistry Chemical Physics, 2012, 14, 5504--5511. <hal-01415193>
Analysis of the physical contributions to magnetic couplings in broken symmetry density functional theory approach.

Esther Coulaud, Nathalie Guihéry, Jean-Paul Malrieu, Denis Hagebaum-Reignier, Didier Siri, Nicolas Ferré, Journal of Chemical Physics, 2012, 137, 114106. <hal-00864802>
Bonding of Gold with Unsaturated Species

Paola Nava, Denis Hagebaum-Reignier, Stéphane Humbel, ChemPhysChem, 2012, 13, 2090 - 2096. <hal-01450857>


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. Proceedings, 5th International Conference on Mathematical Modeling in Physical Sciences (IC-MSQUARE 2016) (ICMSQ 16) : Athens, Greece, May 23-26, 2016. 〈hal-01408046〉