Synthesis, Photophysical Properties, and Aromaticity of Pyrazine-Fused Tetrazapentalenes
Vincent Gutierrez
,
Axel Arnault
,
Véronique Ferreira
,
Albert Artigas
,
Denis Hagebaum-Reignier
,
et al.
France. 2022
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hal-03856911v1
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Hückel-Lewis Projection Method: A “Weights Watcher” for Mesomeric Structures †
Yannick Carissan
,
Denis Hagebaum-Reignier
,
Nicolas Goudard
,
Stéphane Humbel
Article dans une revue
istex
hal-01447595v1
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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.
Journal of Chemical Physics , 2005, 123, pp.024303
Article dans une revue
hal-00017197v1
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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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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
Article dans une revue
hal-02155671v1
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Calculating Hermitian Forms: The Importance of Considering Singular Points
Somnath Bhowmick
,
Denis Hagebaum-Reignier
,
Gwang‐hi Jeung
Article dans une revue
hal-02369787v1
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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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HuLiS : Simple HÜckel and LewIS embedded in the Hückel theory
Nicolas Goudard
,
Stéphane Humbel
,
Yannick Carissan
,
Denis Hagebaum-Reignier
Drawing. Marseille, France. 2008
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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
Article dans une revue
hal-01469404v1
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Hückel theory for Lewis structures: Hückel–Lewis Configuration Interaction (HL-CI)
Denis Hagebaum-Reignier
,
Raphaël Girardi
,
Yannick Carissan
,
Stéphane Humbel
Article dans une revue
istex
hal-01447600v1
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Magnetic exchange coupling in bis-nitroxides: a theoretical analysis of the solvent effects
Esther Coulaud
,
Denis Hagebaum-Reignier
,
Didier Siri
,
Paul Tordo
,
Nicolas Ferré
Article dans une revue
hal-01415193v1
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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
Article dans une revue
hal-03856914v1
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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.
Article dans une revue
hal-00864802v1
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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
Article dans une revue
hal-01988705v1
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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
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medihal-01587254v1
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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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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
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Electronic densities and valence bond wave functions
D. Hagebaum-Reignier
,
J. Racine
,
Stéphane Humbel
Article dans une revue
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.
Article dans une revue
hal-03561384v1
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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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Recasting Wave Functions into Valence Bond Structures: A Simple Projection Method to Describe Excited States
Julien Racine
,
Denis Hagebaum-Reignier
,
Yannick Carissan
,
Stephane Humbel
Article dans une revue
hal-01306875v1
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Potential energy surfaces of the electronic states of Li2F and Li2F−
Somnath Bhowmick
,
Denis Hagebaum-Reignier
,
Gwang-Hi Jeung
Article dans une revue
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
Article dans une revue
hal-01380727v1
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Overcrowded Triply Fused Carbo[7]helicene
Albert Artigas
,
Florian Rigoulet
,
Michel Giorgi
,
Denis Hagebaum-Reignier
,
Yannick Carissan
,
et al.
Article dans une revue
hal-04172611v1
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Visualizing electron delocalization in contorted polycyclic aromatic hydrocarbons
Albert Artigas
,
Yannick Carissan
,
Denis Hagebaum-Reignier
,
Yoann Coquerel
Article dans une revue
hal-03340162v1
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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.
Article dans une revue
hal-04395007v1
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Mesomerism, Ring & Substituent Effects, A Computational Chemistry Experiments
Djameleddine Khatmi
,
Yannick Carissan
,
Denis Hagebaum-Reignier
,
Nicolas Goudard
,
Stéphane Humbel
Article dans une revue
hal-01347226v1
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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
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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.
Article dans une revue
hal-03856904v1
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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.
Article dans une revue
hal-03064338v1
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