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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
Article dans une revue
hal-04395007v1
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Aromaticity in Semi‐Condensed Figure‐Eight Molecules
Albert Artigas
,
Yannick Carissan
,
Denis Hagebaum-Reignier
,
Harald Bock
,
Fabien Durola
Article dans une revue
hal-04636769v1
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A Triply [5]Helicene‐Bridged (1,3,5)Cyclophane
Frédéric Aribot
,
Amélie Merle
,
Pierre Dechambenoit
,
Harald Bock
,
Albert Artigas
Article dans une revue
hal-04128719v1
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Overcrowded Triply Fused Carbo[7]helicene
Albert Artigas
,
Florian Rigoulet
,
Michel Giorgi
,
Denis Hagebaum-Reignier
,
Yannick Carissan
Article dans une revue
hal-04172611v1
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Mechanistic insight into cobalt-mediated [2 + 2 + 2]-cycloaddition reactions with γ-alkylidenebutenolide and γ-alkylidenebuterolactam as 2π partners
Léo Chaussy
,
Marion Delorme
,
Alexander Punter
,
Yannick Carissan
,
Jean-Luc Parrain
Article dans une revue
hal-04235181v1
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Enantiospecific Syntheses of Congested Atropisomers through Chiral Bis(aryne) Synthetic Equivalents
Guillaume Dauvergne
,
Jean-Valère Naubron
,
Michel Giorgi
,
Xavier Bugaut
,
Jean Rodriguez
Article dans une revue
hal-03856902v1
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Determination of the Rate Constant of the [4 + 2] Cycloaddition Between an Aryne Atropisomer and Furan in Solution
Guillaume Dauvergne
,
Nicolas Vanthuyne
,
Michel Giorgi
,
Jean Rodriguez
,
Yannick Carissan
Article dans une revue
hal-03777717v1
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Synthesis, Photophysical Properties, and Aromaticity of Pyrazine-Fused Tetrazapentalenes
Vincent Gutierrez
,
Axel Arnault
,
Véronique Ferreira
,
Albert Artigas
,
Denis Hagebaum-Reignier
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
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
Article dans une revue
hal-03684890v1
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Synthesis and Electron Accepting Properties of Two Di(benz[f]indenone)-Fused Tetraazaanthracene Isomers
Bruno Salgues
,
Rudraditya Sarkar
,
Muhammad Fajri
,
Yatzil Avalos-Quiroz
,
Anne-Doriane Manick
Article dans une revue
hal-03594115v1
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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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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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Pseudopotential‐fragment spectroscopy for organic molecules and carbon allotropes
Alexander Punter
,
Paola Nava
,
Yannick Carissan
Article dans une revue
hal-02980288v1
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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
Article dans une revue
hal-03064338v1
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Periselectivity in the aza-Diels–Alder Cycloaddition between α-Oxoketenes and N -(5-Pyrazolyl)imines: A Combined Experimental and Theoretical Study
Juan-Carlos Castillo
,
Brian Castro Agudelo
,
Jaime Gálvez
,
Yannick Carissan
,
Jean Rodriguez
Article dans une revue
hal-02990649v1
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Cyclobishelicenes: shape-persistent figure-eight aromatic molecules with promising chiroptical properties
Antoine Robert
,
Guillaume Naulet
,
Harald Bock
,
Nicolas Vanthuyne
,
Marion Jean
Article dans une revue
hal-02265747v1
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Atomic pseudopotentials for reproducing π-orbital electron behavior in sp 2 carbon atoms
Alexander Punter
,
Paola Nava
,
Yannick Carissan
Article dans une revue
hal-02048996v1
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When cobalt-mediated [2 + 2 + 2] cycloaddition reaction dares go astray: synthesis of unprecedented cobalt( iii )-complexes
Marion Delorme
,
Alexander Punter
,
Raquel Oliveira
,
Corinne Aubert
,
Yannick Carissan
Article dans une revue
hal-02354762v1
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Experimental and theoretical studies of (4 + 1) annulations between α‐oxoketenes and stable phosphorous, nitrogen, or sulfur ylides
David Pierrot
,
Michel Rajzmann
,
Yannick Carissan
,
Jean Rodriguez
,
Damien Bonne
Article dans une revue
hal-02059903v1
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Computational insights about the dynamic behavior for the inclusion process of deprotonated and neutral aspirin in beta-cyclodextrin
Belgacem Bezzina
,
Rayenne Djémil
,
Djamel Eddine Khatmi
,
Stéphane Humbel
,
Yannick Carissan
Article dans une revue
hal-02168191v2
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Reply to the ‘Comment on “trans-1,2-Disiloxybenzocyclobutene, an adequate partner for the auto-oxidation: EPR/spin trapping and theoretical studies”’ by H.-G. Korth, P. Mulder and T. Paul, Phys. Chem. Chem. Phys., 2017, 19 , C6CP04187F
Paola Nava
,
Yannick Carissan
,
Beátrice Tuccio
,
Laurent Commeiras
,
Jean-Luc Parrain
Article dans une revue
hal-01651059v1
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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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Theoretical Studies of Autoxidation of 2‑Alkylidene-1,3- cyclohexadione Leading to Bicyclic-Hemiketal Endoperoxides
Christiane André-Barrès
,
Yannick Carissan
,
Beátrice Tuccio
Article dans une revue
hal-01587193v1
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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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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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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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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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Synthesis and Characterization of a Dinuclear Copper Complex Bearing a Hydrophobic Cavity as a Model for Copper-Containing Monooxygenases
Olivier Schicke
,
Bruno Faure
,
Yannick Carissan
,
Michel Giorgi
,
Ariane Jalila Simaan
Article dans une revue
hal-01475430v1
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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
Article dans une revue
hal-01208164v1
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The interaction of beryllium with benzene and graphene: a comparative investigation based on DFT, MP2, CCSD(T), CAS-SCF and CAS-PT2
Nicolas Fernandez
,
Yves Ferro
,
Yannick Carissan
,
Julien Marchois
,
Alain Allouche
Article dans une revue
hal-01447585v1
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On the Catalysis of the Cycloisomerization of 1,6-Dienes with Tin(IV) Salts: The Important Role of a Water Molecule
Paola Nava
,
Yannick Carissan
,
Jean Drujon
,
Fanny Grau
,
Julien Godeau
Article dans une revue
hal-01347469v1
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Trans-1,2-disiloxybenzocyclobutene, an adequate partner for the auto-oxisation: EPR/spin trapping and theoretical studies
Jean Drujon
,
Raphaël Rahmani
,
Virginie Héran
,
Romain Blanc
,
Yannick Carissan
Article dans une revue
hal-01066302v1
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On the ring-opening of substituted cyclobutene to benzocyclobutene: analysis of pi delocalization, hyperconjugation, and ring strain
Paola Nava
,
Yannick Carissan
Article dans une revue
hal-01141483v1
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Pseudopotentials for hybridized carbon atoms
Jean Drujon
,
Yannick Carissan
Article dans une revue
hal-01447588v1
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InIII-Catalysed Tandem C-C and C-O Bond Formation between Phenols and Allylic Acetates
Vito Vece
,
Jérémy Ricci
,
Sophie Poulain-Martini
,
Paola Nava
,
Yannick Carissan
Article dans une revue
hal-01447589v1
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Hydrogen abstraction from biphenyl, acenaphthylene, naphthalene and phenanthrene by atomic hydrogen and methyl radical: DFT and G3(MP2)-RAD data
Yannick Carissan
,
Wim Klopper
Article dans une revue
hal-01447590v1
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Accurate Coupled Cluster Calculations of the Reaction Barrier Heights of Two CH 3 • + CH 4 Reactions †
Wim Klopper
,
Rafał A. Bachorz
,
David P. Tew
,
Jorge Aguilera-Iparraguirre
,
Yannick Carissan
Article dans une revue
hal-01447592v1
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Labile ligands on some Lewis super acids: a computational study
Paola Nava
,
Yannick Carissan
,
Stéphane Humbel
Article dans une revue
hal-01447594v1
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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
hal-01447595v1
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Investigation of Silicon Model Nanotubes as Potential Candidate Nanomaterials for Efficient Hydrogen Storage: A Combined Ab Initio/Grand Canonical Monte Carlo Simulation Study
George P. Lithoxoos
,
Jannis Samios
,
Yannick Carissan
Article dans une revue
hal-01447596v1
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Tandem mass spectrometry of doubly charged poly(ethylene oxide) oligomers produced by electrospray ionization
Marion Girod
,
Yannick Carissan
,
Stéphane Humbel
,
Laurence Charles
Article dans une revue
hal-01447597v1
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Molecular Hydrogen Interaction with IRMOF-1: A Multiscale Theoretical Study
E. Klontzas
,
A. Mavrandonakis
,
W. Klopper
,
Yannick Carissan
Article dans une revue
hal-01447599v1
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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
hal-01447600v1
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Growing Graphene Sheets from Reactions with Methyl Radicals: A Quantum Chemical Study
Yannick Carissan
,
Wim Klopper
Article dans une revue
hal-01447602v1
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What can we do with an effective group potential?
Yannick Carissan
,
Fabienne Bessac
,
Fabienne Alary
,
Jean-Louis Heully
,
Romuald Poteau
Article dans une revue
hal-01447606v1
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Density Functional Study of Methyl Chemisorption on Polycyclic Aromatic Hydrocarbons
Barbara V. Unterreiner
,
Yannick Carissan
,
Wim Klopper
Article dans une revue
hal-01447604v1
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Calculation of the Ground and Excited States of a Mixed Valence Compound [Fe 2 (OH) 3 (NH 3 ) 6 ] 2+ : A Class II or Class III Compound?
Yannick Carissan
,
Jean-Louis Heully
,
Fabienne Alary
,
Jean-Pierre Daudey
Article dans une revue
hal-01447610v1
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A study of the correlation effects upon the modelization of the double exchange phenomenon
Jean-Louis Heully
,
Yannick Carissan
,
Nathalie Guihéry
,
Fabienne Alary
Article dans une revue
hal-00003423v1
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Effective group potentials: a powerful tool for hybrid QM/MM methods?
Fabienne Bessac
,
Fabienne Alary
,
Yannick Carissan
,
Jean-Louis Heully
,
Jean-Pierre Daudey
Article dans une revue
hal-01442316v1
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