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Dr.
 
Denis
 
HAGEBAUM-REIGNIER

Dr. Denis Hagebaum-reignier's picture
Dr.
Denis
HAGEBAUM-REIGNIER
AMU iSm2 Service 561
Campus Scientifique de St Jérôme
13397
Marseille cedex 20
Phone number
Fax
04 91 28 91 87

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

 

Date of entry
01/09/2003
Career path

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

Teachings
  • 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 to theoretical chemistry (1st-year MSc)

 

Research themes
  • 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 (25)
Reference Graphical abstract HAL

Resonant Ionic, Covalent Bond, and Steric Characteristics Present in 1Σu+ States of Li2

Michiko Ahn Furudate, Denis Hagebaum-Reignier, Jin-Tae Kim, Gwang-Hi Jeung, Molecules, 2022, 27, 3514. <hal-03691922>

How constraint programming can help chemists to generate Benzenoid structures and assess the local Aromaticity of Benzenoids

yannick Carissan, Denis Hagebaum-Reignier, Nicolas Prcovic, Cyril Terrioux, Adrien Varet, Constraints, 2022. <hal-03684890>

BenzAI: A Program to Design Benzenoids With Defined Properties Using Constraint Programming

Adrien Varet, Nicolas Prcovic, Cyril Terrioux, Denis Hagebaum-Reignier, yannick Carissan, Journal of Chemical Information and Modeling, 2022. <hal-03691364>

Visualizing electron delocalization in contorted polycyclic aromatic hydrocarbons

Albert Artigas, yannick Carissan, Denis Hagebaum-Reignier, yoann Coquerel, Chemical Science, 2021. <hal-03340162>

Stereoselective Syntheses, Structures and Properties of Extremely Distorted Chiral Nanographenes Embedding Hextuple Helicenes

Myriam Roy, Veronika Berezhnaia, Marco Villa, Nicolas Vanthuyne, Michel Giorgi, Jean- Valère Naubron, Salomé Poyer, Valérie Monnier, Laurence Charles, yannick Carissan, Denis Hagebaum-Reignier, Jean Rodriguez, Marc Gingras, yoann Coquerel, Angewandte Chemie International Edition, 2020, 59, 3264-3271. <hal-03064338>

Calculating Hermitian Forms: The Importance of Considering Singular Points

Somnath Bhowmick, Denis Hagebaum-Reignier, Gwang‐hi Jeung, Bulletin- Korean Chemical Society, 2019, 41, 254-260. <hal-02369787>

Theoretical chemical ionization rate constants of the concurrent reactions of hydronium ions (H 3 O + ) and oxygen ions (O 2+) with selected organic iodides

Rafal Strekowski, Coralie Alvarez, Jeanne Petrov-Stojanović, Denis Hagebaum-Reignier, Henri Wortham, Journal of Mass Spectrometry, 2019, 54, 422-428. <hal-02155671>

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>

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, Part A, 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>

Pages

Oral or poster communication (6)
Reference Graphical abstract HAL

yannick Carissan, Denis Hagebaum-Reignier, Nicolas Prcovic, Cyril Terrioux, Adrien Varet. Exhaustive Generation of Benzenoid Structures Sharing Common Patterns. 27th International Conference on Principles and Practice of Constraint Programming, Oct 2021, Montpellier, France. ⟨10.4230/LIPIcs.CP.2021.19⟩. ⟨hal-03402690⟩

yannick Carissan, Denis Hagebaum-Reignier, Nicolas Prcovic, Cyril Terrioux, Adrien Varet. Prise en compte de motifs et génération de structures de benzénoïdes. Actes des 16èmes Journées Francophones de Programmation par Contraintes (JFPC), Jun 2021, Nice, France. ⟨hal-03270882⟩

yannick Carissan, Denis Hagebaum-Reignier, Nicolas Prcovic, Cyril Terrioux, Adrien Varet. Utiliser la PPC pour générer des structures de benzénoïdes en chimie théorique. Actes des 16èmes Journées Francophones de Programmation par Contraintes (JFPC), Jun 2021, Nice, France. ⟨hal-03270850⟩

yannick Carissan, Chisom-Adaobi Dim, Denis Hagebaum-Reignier, Nicolas Prcovic, Cyril Terrioux, et al.. Computing the Local Aromaticity of Benzenoids Thanks to Constraint Programming. 26th International Conference on Principles and Practice of Constraint Programming, Sep 2020, Louvain-la-Neuve, Belgium. pp.673-689, ⟨10.1007/978-3-030-58475-7_39⟩. ⟨hal-02931928⟩

yannick Carissan, Denis Hagebaum-Reignier, Nicolas Prcovic, Cyril Terrioux, Adrien Varet. Using Constraint Programming to Generate Benzenoid Structures in Theoretical Chemistry. 26th International Conference on Principles and Practice of Constraint Programming, Sep 2020, Louvain-la-Neuve, Belgium. pp.690-706, ⟨10.1007/978-3-030-58475-7_40⟩. ⟨hal-02931934⟩

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⟩

Chapters of books (1)
Reference Graphical abstract HAL

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⟩