Denis Hagebaum-Reignier

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

Publications

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Publications

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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-04944948 v1

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-04989716 v1
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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-04395007 v1
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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-04172611 v1
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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-03678547 v1
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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
Article dans une revue hal-03684890 v1
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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-03691364 v1
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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-03856904 v1
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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-03856914 v1
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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-03836748 v1
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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-03691922 v1
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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-03340162 v1
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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-03064338 v1

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-01988672 v1
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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-02151784 v1

Calculating Hermitian Forms: The Importance of Considering Singular Points

Somnath Bhowmick , Denis Hagebaum-Reignier , Gwang‐hi Jeung
Bulletin- Korean Chemical Society, 2019, 41 (3), pp.254-260. ⟨10.1002/bkcs.11871⟩
Article dans une revue hal-02369787 v1
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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-02155671 v1
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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-01988705 v1
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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-01469404 v1
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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-01380727 v1
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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-01347226 v1
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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-01306875 v1

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-01347624 v1
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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-01347244 v1
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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-01208164 v1

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-01415193 v1

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-00864802 v1

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-01450857 v1

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-01447595 v1

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-01447600 v1
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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-03561424 v1

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-00092270 v1
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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-03561384 v1

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-00017197 v1
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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-02931928 v1
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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-02931934 v1

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-01408046 v1