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
Journal articles
hal-03856914v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Full-Dimensional Ab Initio Potential Energy Surface and Vibrational Energy Levels of Li2H
Michiko Ahn Furudate
,
Denis Hagebaum-Reignier
,
Gwang-Hi Jeung
Journal articles
hal-01988672v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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.
Journal articles
hal-01415193v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Study on chemical kinetics of HTO + H2 → H2O + HT for design of tritium breeding blanket
Michiko Ahn Furudate
,
Seungyon Cho
,
Denis Hagebaum-Reignier
Journal articles
hal-01988705v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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 articles
hal-00864802v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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.
Journal articles
hal-03064338v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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 articles
hal-03691364v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Synthesis, Photophysical Properties, and Aromaticity of Pyrazine-Fused Tetrazapentalenes
Vincent S Gutierrez
,
Axel Arnault
,
Véronique Ferreira
,
Albert Artigas
,
Denis Hagebaum-Reignier
et al.
Journal articles
hal-03856904v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Electronic densities and valence bond wave functions
D. Hagebaum-Reignier
,
J. Racine
,
Stéphane Humbel
Journal articles
hal-03678547v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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 articles
hal-03561384v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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 articles
hal-01306875v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Mesomerism, Ring & Substituent Effects, A Computational Chemistry Experiments
Djameleddine Khatmi
,
Yannick Carissan
,
Denis Hagebaum-Reignier
,
Nicolas Goudard
,
Stéphane Humbel
et al.
Journal articles
hal-01347226v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Potential energy surfaces of the electronic states of Li2F and Li2F−
Somnath Bhowmick
,
Denis Hagebaum-Reignier
,
Gwang-Hi Jeung
Journal articles
hal-01347624v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
HuLiS, a program to teach mesomerism and more
Nicolas M Goudard
,
Denis M Hagebaum-Reignier
,
Stéphane Humbel
,
Yannick Carissan
Journal articles
hal-01380727v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Visualizing electron delocalization in contorted polycyclic aromatic hydrocarbons
Albert Artigas
,
Yannick Carissan
,
Denis Hagebaum-Reignier
,
Yoann Coquerel
Journal articles
hal-03340162v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Hückel theory for Lewis structures: Hückel–Lewis Configuration Interaction (HL-CI)
Denis Hagebaum-Reignier
,
Raphaël Girardi
,
Yannick Carissan
,
Stéphane Humbel
Journal articles
istex
hal-01447600v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Journal articles
hal-01469404v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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 articles
hal-03561424v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Accurate computed singlet–triplet energy differences for cobalt systems: implication for two-state reactivity
Léo Chaussy
,
Denis Hagebaum-Reignier
,
Stéphane Humbel
,
Paola Nava
Journal articles
hal-03836748v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Bonding of Gold with Unsaturated Species
Paola Nava
,
Denis Hagebaum-Reignier
,
Stéphane Humbel
Journal articles
istex
hal-01450857v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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.
Journal articles
hal-01208164v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More