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authIdHal_s : denis-hagebaum-reignier
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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⟩
Journal articles hal-03856914v1
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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 medihal-01587254v1

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⟩
Journal articles hal-01988672v1

Magnetic exchange coupling in bis-nitroxides: a theoretical analysis of the solvent effects

Esther Coulaud , Denis Hagebaum-Reignier , Didier Siri , Paul Tordo , Nicolas Ferré et al.
Physical Chemistry Chemical Physics, 2012, 14 (16), pp.5504--5511. ⟨10.1039/c2cp23845d⟩
Journal articles hal-01415193v1
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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⟩
Journal articles hal-01988705v1

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.
Journal of Chemical Physics, 2012, 137 (11), pp.114106. ⟨10.1063/1.4752412⟩
Journal articles hal-00864802v1
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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⟩
Journal articles hal-02151784v1
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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 et al.
Journal articles hal-03684890v1
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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⟩
Journal articles hal-03064338v1
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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 et al.
Journal of Chemical Information and Modeling, 2022, 62 (11), pp.2811--2820. ⟨10.1021/acs.jcim.2c00353⟩
Journal articles hal-03691364v1
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Synthesis, Photophysical Properties, and Aromaticity of Pyrazine-Fused Tetrazapentalenes

Vincent S 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⟩
Journal articles hal-03856904v1
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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
Journal articles hal-01347244v1

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
Book sections hal-02095737v1
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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⟩
Conference papers hal-02931928v1
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Electronic densities and valence bond wave functions

D. Hagebaum-Reignier , J. Racine , Stéphane Humbel
Journal of Chemical Physics, 2022, 156 (20), pp.204310. ⟨10.1063/5.0094554⟩
Journal articles hal-03678547v1
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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.
Journal of Chemical Physics, 2005, ⟨10.1063/1.1993588⟩
Journal articles hal-03561384v1
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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⟩
Journal articles hal-01306875v1
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Mesomerism, Ring & Substituent Effects, A Computational Chemistry Experiments

Djameleddine Khatmi , Yannick Carissan , Denis Hagebaum-Reignier , Nicolas Goudard , Stéphane Humbel et al.
journal of laboratory chemical education, 2016, 4 (2), pp.25-34. ⟨10.5923/j.jlce.20160402.01⟩
Journal articles hal-01347226v1

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 (3), pp.034306. ⟨10.1063/1.4958829⟩
Journal articles hal-01347624v1
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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⟩
Journal articles hal-01380727v1
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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⟩
Journal articles hal-03340162v1

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⟩
Journal articles istex hal-01447600v1

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
Conference papers hal-01408046v1
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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 medihal-01587424v2
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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⟩
Journal articles hal-01469404v1
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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 et al.
Journal of Chemical Physics, 2007, ⟨10.1063/1.2749504⟩
Journal articles hal-03561424v1
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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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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⟩
Journal articles hal-03836748v1

Bonding of Gold with Unsaturated Species

Paola Nava , Denis Hagebaum-Reignier , Stéphane Humbel
ChemPhysChem, 2012, 13 (8), pp.2090 - 2096. ⟨10.1002/cphc.201101065⟩
Journal articles istex hal-01450857v1
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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⟩
Journal articles hal-01208164v1