Denis Hagebaum-Reignier

51
Documents
Affiliations actuelles
  • Institut des Sciences Moléculaires de Marseille (ISM2)
  • Chimie Theorique et Modèles (CTOM)
Identifiants chercheurs

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Publications

Ground and Excited State Aromaticity in Azulene-Containing Helicenes

Yannick Carissan , Amisadai Lorenzo Reyes , Fatim Ndeye Ndiaye , Albert Artigas , Yoann Coquerel et al.

International Workshop “Polycyclic Aromatic Hydrocarbons (PAHs): Theoretical and experimental challenges”v, Sandra Gómez; Tsveta Miteva; Majdi Hochlaf, Jun 2026, Champ sur Marne, France

Communication dans un congrès hal-05660577v1

Ground and Excited State Aromaticity in Azulene-Containing Helicenes

Amisadai Lorenzo Reyes , Fatim Ndeye Ndiaye , Albert Artigas , Yoann Coquerel , Cyril Terrioux et al.

The 4th European Symposium on Chemical Bonding (CBOND2024), Matthias Bickelhaupt, Sep 2024, Amsterdam, Netherlands

Communication dans un congrès hal-05660594v1
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Computing the Local Aromaticity of Benzenoids Thanks to Constraint Programming

Yannick Carissan , Chisom-Adaobi Dim , Denis Hagebaum-Reignier , Nicolas Prcovic , Cyril Terrioux et al.

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⟩

Communication dans un congrès hal-02931928v1
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Using Constraint Programming to Generate Benzenoid Structures in Theoretical Chemistry

Yannick Carissan , Denis Hagebaum-Reignier , Nicolas Prcovic , Cyril Terrioux , Adrien Varet

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⟩

Communication dans un congrès hal-02931934v1

HuLiS a program to recast molecular orbital wave functions into Lewis structures

Yannick Carissan , Denis Hagebaum-Reignier , Nicolas Goudard , Stéphane Humbel

5th International Conference on Mathematical Modeling in Physical Sciences, May 2016, Athènes, Greece

Communication dans un congrès hal-01408046v1
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Electronic properties of diastereomeric Möbius shaped cyclotris[5]helicenes

Albert Artigas , Nicolas Vanthuyne , Jean-Valère Naubron , Denis Hagebaum-Reignier , Yannick Carissan et al.

Organic Chemistry Frontiers, 2026, ⟨10.1039/d5qo01741f⟩

Article dans une revue hal-05540223v1
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Singlet and Triplet Electronic States Involved in the Reactions CO2 + O → CO3 → CO + O2

Michiko Ahn Furudate , Denis Hagebaum-Reignier , Gwang-Hi Jeung

Journal of Physical Chemistry A, 2025, 129 (18), pp.4002-4014. ⟨10.1021/acs.jpca.4c08109⟩

Article dans une revue hal-05336348v1
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Kinetics of the Reactions CO2 + O ⇆ CO + O2

Michiko Ahn Furudate , Denis Hagebaum-Reignier , Gwang-Hi Jeung

Journal of Physical Chemistry A, 2025, 129 (32), pp.7440-7450. ⟨10.1021/acs.jpca.5c00242⟩

Article dans une revue hal-05336359v1
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From Hückel to Clar: a Block-Localized Description of Aromatic Systems

Fabien Barrois , Yannick Carissan , Nicolas Goudard , Denis Hagebaum-Reignier , Stéphane Humbel

Pure and Applied Chemistry, 2025, 97 (9), pp.1033-1045. ⟨10.1515/pac-2025-0495⟩

Article dans une revue hal-05346523v1
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Ground and Excited State Aromaticity in Azulene‐Based Helicenes

Amisadai Lorenzo Reyes , Fatim Ndeye Ndiaye , Albert Artigas , Yoann Coquerel , Cyril Terrioux et al.

ChemPhysChem, 2025, ⟨10.1002/cphc.202400833⟩

Article dans une revue hal-04989716v1
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Competing pathways to aromaticity governed by amine dehydrogenation and metal–organic complexation in on-surface synthesis

Andrés Lombana , Songpol Chaunchaiyakul , Olivier Chuzel , Denis Hagebaum-Reignier , Jean-Luc Parrain et al.

Chemical Science, 2025, 16 (7), pp.3198 - 3210. ⟨10.1039/d4sc07550a⟩

Article dans une revue hal-04944948v1
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Symmetric C<sub>66</sub>H<sub>36</sub> multihelicenes

Guillaume Dauvergne , Mohammed Bin Jassar , Florian Rigoulet , Albert Artigas , Yannick Carissan et al.

Canadian Journal of Chemistry, In press, ⟨10.1139/cjc-2024-0234⟩

Article dans une revue hal-05207607v1
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Conformational, Structural, and Chiroptical Properties of an Overcrowded Triply Fused Carbo[7]helicene

Albert Artigas , Nawal Ferdi , Maxime Rémond , Florian Rigoulet , Nicolas Vanthuyne et al.

Journal of Organic Chemistry, 2024, Journal of Organic Chemistry, 89 (1), pp.498-504. ⟨10.1021/acs.joc.3c02239⟩

Article dans une revue hal-04395007v1
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Overcrowded Triply Fused Carbo[7]helicene

Albert Artigas , Florian Rigoulet , Michel Giorgi , Denis Hagebaum-Reignier , Yannick Carissan et al.

Journal of the American Chemical Society, 2023, 145 (28), pp.15084 - 15087. ⟨10.1021/jacs.3c05415⟩

Article dans une revue hal-04172611v1
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Multidimensional Isotropic Magnetic Shielding Contour Maps for the Visualization of Aromaticity in ortho-Arynes and Their Reactions

Albert Artigas , Denis Hagebaum-Reignier , Yannick Carissan , Yoann Coquerel

Synthesis: Journal of Synthetic Organic Chemistry, 2022, 54 (22), pp.4997-5002. ⟨10.1055/a-1867-0674⟩

Article dans une revue hal-03856914v1
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Synthesis, Photophysical Properties, and Aromaticity of Pyrazine-Fused Tetrazapentalenes

Vincent Gutierrez , Axel Arnault , Véronique Ferreira , Albert Artigas , Denis Hagebaum-Reignier et al.

Journal of Organic Chemistry, 2022, 87 (21), pp.13653-13662. ⟨10.1021/acs.joc.2c01308⟩

Article dans une revue hal-03856904v1
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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, 62 (11), pp.2811--2820. ⟨10.1021/acs.jcim.2c00353⟩

Article dans une revue hal-03691364v1
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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, ⟨10.1007/s10601-022-09328-x⟩

Article dans une revue hal-03684890v1
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Electronic densities and valence bond wave functions

D. Hagebaum-Reignier , J. Racine , Stéphane Humbel

The Journal of Chemical Physics, 2022, 156 (20), pp.204310. ⟨10.1063/5.0094554⟩

Article dans une revue hal-03678547v1
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Accurate computed singlet–triplet energy differences for cobalt systems: implication for two-state reactivity

Léo Chaussy , Denis Hagebaum-Reignier , Stéphane Humbel , Paola Nava

Physical Chemistry Chemical Physics, 2022, 24 (36), pp.21841-21852. ⟨10.1039/D2CP03291K⟩

Article dans une revue hal-03836748v1
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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 (11), pp.3514. ⟨10.3390/molecules27113514⟩

Article dans une revue hal-03691922v1
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Visualizing electron delocalization in contorted polycyclic aromatic hydrocarbons

Albert Artigas , Yannick Carissan , Denis Hagebaum-Reignier , Yoann Coquerel

Chemical Science, 2021, ⟨10.1039/D1SC03368A⟩

Article dans une revue hal-03340162v1
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Stereoselective Syntheses, Structures and Properties of Extremely Distorted Chiral Nanographenes Embedding Hextuple Helicenes

Myriam Roy , Veronika Berezhnaia , Marco Villa , Nicolas Vanthuyne , Michel Giorgi et al.

Angewandte Chemie International Edition, 2020, 59 (8), pp.3264-3271. ⟨10.1002/anie.201913200⟩

Article dans une revue hal-03064338v1
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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 (1), pp.26. ⟨10.3390/molecules24010026⟩

Article dans une revue hal-01988672v1
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Radical-assisted polymerisation in interstellar ice analogues: formyl radical and polyoxymethylene

T. Butscher , Fabrice Duvernay , G. Danger , R Torro , G Lucas et al.

Monthly Notices of the Royal Astronomical Society: Letters, 2019, 486 (2), pp.1953-1963. ⟨10.1093/mnras/stz879⟩

Article dans une revue hal-02151784v1

Calculating Hermitian Forms: The Importance of Considering Singular Points

Somnath Bhowmick , Denis Hagebaum-Reignier , Gwang‐hi Jeung

Bulletin of the Korean Chemical Society, 2019, 41 (3), pp.254-260. ⟨10.1002/bkcs.11871⟩

Article dans une revue hal-02369787v1
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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 (5), pp.422-428. ⟨10.1002/jms.4349⟩

Article dans une revue hal-02155671v1
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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, pp.438-441. ⟨10.1016/j.fusengdes.2018.02.083⟩

Article dans une revue hal-01988705v1
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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, pp.184 - 189. ⟨10.1016/j.comptc.2017.01.019⟩

Article dans une revue hal-01469404v1
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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 (2), pp.25-34. ⟨10.5923/j.jlce.20160402.01⟩

Article dans une revue hal-01347226v1

Potential energy surfaces of the electronic states of Li2F and Li2F−

Somnath Bhowmick , Denis Hagebaum-Reignier , Gwang-Hi Jeung

The Journal of Chemical Physics, 2016, 145 (3), pp.034306. ⟨10.1063/1.4958829⟩

Article dans une revue hal-01347624v1
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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 (8), pp.771-779. ⟨10.1002/jcc.24267⟩

Article dans une revue hal-01306875v1
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HuLiS, a program to teach mesomerism and more

Nicolas M Goudard , Denis M Hagebaum-Reignier , Stéphane Humbel , Yannick Carissan

Journal of Physics: Conference Series, 2016, 738, pp.12015 - 12015. ⟨10.1088/1742-6596/738/1/012015⟩

Article dans une revue hal-01380727v1
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Weight Watchers électronique : calculez votre poids de formes résonantes

Yannick Carissan , Denis Hagebaum-Reignier , Stephane Humbel , Nicolas Goudard

L'Actualité Chimique, 2016, L'actualité chimique, 406, pp.36-40

Article dans une revue hal-01347244v1
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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 et al.

Monthly Notices of the Royal Astronomical Society, 2015, 453 (2), pp.1587 - 1596. ⟨10.1093/mnras/stv1706⟩

Article dans une revue hal-01208164v1

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 (16), pp.5504--5511. ⟨10.1039/c2cp23845d⟩

Article dans une revue hal-01415193v1

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 et al.

The Journal of Chemical Physics, 2012, 137 (11), pp.114106. ⟨10.1063/1.4752412⟩

Article dans une revue hal-00864802v1

Bonding of Gold with Unsaturated Species

Paola Nava , Denis Hagebaum-Reignier , Stéphane Humbel

ChemPhysChem, 2012, 13 (8), pp.2090 - 2096. ⟨10.1002/cphc.201101065⟩

Article dans une revue istex hal-01450857v1

Hückel-Lewis Projection Method: A “Weights Watcher” for Mesomeric Structures †

Yannick Carissan , Denis Hagebaum-Reignier , Nicolas Goudard , Stéphane Humbel

Journal of Physical Chemistry A, 2008, 112 (50), pp.13256 - 13262. ⟨10.1021/jp803813e⟩

Article dans une revue istex hal-01447595v1

Hückel theory for Lewis structures: Hückel–Lewis Configuration Interaction (HL-CI)

Denis Hagebaum-Reignier , Raphaël Girardi , Yannick Carissan , Stéphane Humbel

Journal of Molecular Structure: THEOCHEM, 2007, 817 (1-3), pp.99 - 109. ⟨10.1016/j.theochem.2007.04.026⟩

Article dans une revue istex hal-01447600v1
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Molecular properties and potential energy surfaces of the cyanides of the groups 1 and 11 metal atoms

Dong-Ki Lee , Ivan S Lim , Yoon Sup Lee , Denis Hagebaum-Reignier , Gwang-Hi Jeung

The Journal of Chemical Physics, 2007, ⟨10.1063/1.2749504⟩

Article dans une revue hal-03561424v1

First-order correction for bond energy applied to polar molecules: Alkali halides, alkali cyanides, LiCH3, and CH3F.

Lee D.-K. , Lee Y.S. , D. Hagebaum-Reignier , Jeung G.-H.

Chemical Physics, 2006, 327, pp.406

Article dans une revue hal-00092270v1
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Experimental and theoretical studies of the quenching of Li (3p , 4p) by N2

Vivek Komaragiri , Benjamin Mccarter , Solomon Bililign , Denis Hagebaum-Reignier , Vincent Ledentu et al.

The Journal of Chemical Physics, 2005, ⟨10.1063/1.1993588⟩

Article dans une revue hal-03561384v1

Experimental and theoretical studies of the quenching of Li (3p,4p) by N2

V. Komaragiri , B. Mccarter , S. Bililign , D. Hagebaum-Reignier , V. Ledentu et al.

The Journal of Chemical Physics, 2005, 123, pp.024303

Article dans une revue hal-00017197v1
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Overcrowded Triply Fused Carbo[7]helicene

Albert Artigas , Florian Rigoulet , Michel Giorgi , Denis Hagebaum-Reignier , Yannick Carissan et al.

France. 2023

Image hal-04413916v1
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Multidimensional Isotropic Magnetic Shielding Contour Maps for the Visualization of Aromaticity in ortho-Arynes and Their Reactions

Albert Artigas , Denis Hagebaum-Reignier , Yannick Carissan , Yoann Coquerel

France. 2022

Image hal-03856916v1
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Synthesis, Photophysical Properties, and Aromaticity of Pyrazine-Fused Tetrazapentalenes

Vincent Gutierrez , Axel Arnault , Véronique Ferreira , Albert Artigas , Denis Hagebaum-Reignier et al.

France. 2022

Image hal-03856911v1
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Stereoselective Syntheses, Structures, and Properties of Extremely Distorted Chiral Nanographenes Embedding Hextuple Helicenes

Myriam Roy , Veronika Berezhnaia , Marco Villa , Nicolas Vanthuyne , Michel Giorgi et al.

Illustration. France. 2020

Image (illustration) hal-02990017v1
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Illustration de " A generalized Brillouin theorem (GBT)-like implementation to optimize Valence Bond wave function for excited states

Yannick Carissan , Denis Hagebaum-Reignier , Stéphane Humbel , Julien Racine

Illustration. France. 2017

Image (illustration) medihal-01587254v1
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HuLiS : Simple HÜckel and LewIS embedded in the Hückel theory

Nicolas Goudard , Stéphane Humbel , Yannick Carissan , Denis Hagebaum-Reignier

Drawing. Marseille, France. 2008

Image (dessin) medihal-01587424v2

Localized Structures at the Hückel Level, a Hückel-Derived Valence Bond Method

Yannick Carissan , Goudard Nicolas , Denis Hagebaum-Reignier , Stéphane Humbel

Applications of Topological Methods in Molecular Chemistry, 2016

Chapitre d'ouvrage hal-02095737v1