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Yannick Carissan

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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 et al.
Chemistry - A European Journal, 2022, pp.e202202473. ⟨10.1002/chem.202202473⟩
Journal articles hal-03856902v1
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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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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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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 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 et al.
Journal of Organic Chemistry, 2022, 87, pp.3276 - 3285. ⟨10.1021/acs.joc.1c02942⟩
Journal articles hal-03594115v1
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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 et al.
Journal of Organic Chemistry, 2022, 87 (16), pp.11141 - 11147. ⟨10.1021/acs.joc.2c01394⟩
Journal articles hal-03777717v1
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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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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
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Pseudopotential‐fragment spectroscopy for organic molecules and carbon allotropes

Alexander Punter , Paola Nava , Yannick Carissan
International Journal of Quantum Chemistry, 2020, 120 (11), ⟨10.1002/qua.26180⟩
Journal articles hal-02980288v1
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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 et al.
Journal of Organic Chemistry, 2020, 85 (11), pp.7368-7377. ⟨10.1021/acs.joc.0c00767⟩
Journal articles hal-02990649v1
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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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Cyclobishelicenes: shape-persistent figure-eight aromatic molecules with promising chiroptical properties

Antoine Robert , Guillaume Naulet , Harald Bock , Nicolas Vanthuyne , Marion Jean et al.
Chemistry - A European Journal, 2019, 25 (63), pp.14364-14369. ⟨10.1002/chem.201902637⟩
Journal articles hal-02265747v1
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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 et al.
Journal of Physical Organic Chemistry, 2019, pp.e3939. ⟨10.1002/poc.3939⟩
Journal articles hal-02059903v1
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Atomic pseudopotentials for reproducing π-orbital electron behavior in sp 2 carbon atoms

Alexander Punter , Paola Nava , Yannick Carissan
International Journal of Quantum Chemistry, 2019, pp.e25914. ⟨10.1002/qua.25914⟩
Journal articles 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 et al.
Dalton Transactions, 2019, 48 (42), pp.15767-15771. ⟨10.1039/C9DT03311D⟩
Journal articles hal-02354762v1
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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 et al.
Journal of Inclusion Phenomena and Macrocyclic Chemistry, 2018, 92 (1-2), pp.115-127. ⟨10.1007/s10847-018-0822-0⟩
Journal articles hal-02168191v2
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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
ACS Omega, 2017, 2 (9), pp.5357-5363. ⟨10.1021/acsomega.7b00989⟩
Journal articles hal-01587193v1
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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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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 et al.
Physical Chemistry Chemical Physics, 2017, 19 (4), pp.3409-3413. ⟨10.1039/c6cp07923g⟩
Journal articles hal-01651059v1
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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
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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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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
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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

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 et al.
European Journal of Inorganic Chemistry, 2015, 2015 (21), pp.3512 - 3518. ⟨10.1002/ejic.201500280⟩
Journal articles hal-01475430v1

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 et al.
ChemCatChem, 2014, ChemCatChem, 6, pp.500 - 507. ⟨10.1002/cctc.201300952⟩
Journal articles hal-01347469v1

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 et al.
Physical Chemistry Chemical Physics, 2014, 16 (5), pp.1957 - 1966. ⟨10.1039/c3cp54062f⟩
Journal articles hal-01447585v1
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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 et al.
Physical Chemistry Chemical Physics, 2014, 16, pp.7513-7520. ⟨10.1039/c3cp55077j⟩
Journal articles 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
Physical Chemistry Chemical Physics, 2014, pp.16196. ⟨10.1039/c4cp01695e⟩
Journal articles hal-01141483v1

Pseudopotentials for hybridized carbon atoms

Jean Drujon , Yannick Carissan
Journal of Computational Chemistry, 2013, 34 (1), pp.49 - 59. ⟨10.1002/jcc.23104⟩
Journal articles hal-01447588v1

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 et al.
European Journal of Organic Chemistry, 2010, 2010 (32), pp.6239 - 6248. ⟨10.1002/ejoc.201000738⟩
Journal articles hal-01447589v1

Hydrogen abstraction from biphenyl, acenaphthylene, naphthalene and phenanthrene by atomic hydrogen and methyl radical: DFT and G3(MP2)-RAD data

Yannick Carissan , Wim Klopper
Journal of Molecular Structure: THEOCHEM, 2010, 940 (1-3), pp.115 - 118. ⟨10.1016/j.theochem.2009.10.017⟩
Journal articles hal-01447590v1

Labile ligands on some Lewis super acids: a computational study

Paola Nava , Yannick Carissan , Stéphane Humbel
Physical Chemistry Chemical Physics, 2009, 11 (33), ⟨10.1039/b907229b⟩
Journal articles hal-01447594v1

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 et al.
Journal of Physical Chemistry A, 2009, 113 (43), pp.11679 - 11684. ⟨10.1021/jp902753s⟩
Journal articles hal-01447592v1

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⟩
Journal articles hal-01447595v1

Tandem mass spectrometry of doubly charged poly(ethylene oxide) oligomers produced by electrospray ionization

Marion Girod , Yannick Carissan , Stéphane Humbel , Laurence Charles
International Journal of Mass Spectrometry, 2008, 272 (1), pp.1 - 11. ⟨10.1016/j.ijms.2007.12.010⟩
Journal articles hal-01447597v1

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
Journal of Physical Chemistry C, 2008, 112 (43), pp.16725 - 16728. ⟨10.1021/jp805559a⟩
Journal articles hal-01447596v1

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 hal-01447600v1

Molecular Hydrogen Interaction with IRMOF-1: A Multiscale Theoretical Study

E. Klontzas , A. Mavrandonakis , W. Klopper , Yannick Carissan
Journal of Physical Chemistry C, 2007, 111 (36), pp.13635 - 13640. ⟨10.1021/jp075420q⟩
Journal articles hal-01447599v1

Growing Graphene Sheets from Reactions with Methyl Radicals: A Quantum Chemical Study

Yannick Carissan , Wim Klopper
ChemPhysChem, 2006, 7 (8), pp.1770 - 1778. ⟨10.1002/cphc.200600171⟩
Journal articles hal-01447602v1

What can we do with an effective group potential?

Yannick Carissan , Fabienne Bessac , Fabienne Alary , Jean-Louis Heully , Romuald Poteau et al.
International Journal of Quantum Chemistry, 2006, 106 (3), pp.727 - 733. ⟨10.1002/qua.20837⟩
Journal articles hal-01447606v1

Density Functional Study of Methyl Chemisorption on Polycyclic Aromatic Hydrocarbons

Barbara V. Unterreiner , Yannick Carissan , Wim Klopper
ChemPhysChem, 2006, 7 (6), pp.1311 - 1321. ⟨10.1002/cphc.200500673⟩
Journal articles hal-01447604v1

A study of the correlation effects upon the modelization of the double exchange phenomenon

Jean-Louis Heully , Yannick Carissan , Nathalie Guihéry , Fabienne Alary
Journal of Chemical Physics, 2004, 121, pp.9453. ⟨10.1063/1.1806415⟩
Journal articles hal-00003423v1

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
Inorganic Chemistry, 2004, 43 (4), pp.1411 - 1420. ⟨10.1021/ic034716h⟩
Journal articles hal-01447610v1

Effective group potentials: a powerful tool for hybrid QM/MM methods?

Fabienne Bessac , Fabienne Alary , Yannick Carissan , Jean-Louis Heully , Jean-Pierre Daudey et al.
Journal of Molecular Structure: THEOCHEM, 2003, 632 (1-3), pp.43 - 59. ⟨10.1016/S0166-1280(03)00287-2⟩
Journal articles hal-01442316v1
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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 et al.
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⟩
Conference papers hal-02931934v1
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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

An embedding technique based on a strategic use of atomic pseudo potentials

Yannick Carissan
4th International Conference on Physical and Theoretical Chemistry, Sep 2017, Dublin, Ireland
Conference papers hal-01587305v1

Properties and reactivity of the trans-1,2-disiloxybenzocyclobutene

Yannick Carissan
EMLG JMLG joint meeting, Sep 2016, Chania, Greece
Conference papers hal-01431703v1

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

trans-1,2-Disiloxybenzocyclobutene + O 2 & pseudopotentials for hybridized carbon atoms

Yannick Carissan
Joint EMLG/JMLG Annual Meeting, Janis Samios, Sep 2016, Platanias, Greece
Conference papers hal-01408042v1
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Modèles en chimie théorique, développements et applications

Yannick Carissan
Chimie théorique et/ou physique. Aix Marseille Université, 2015
Habilitation à diriger des recherches tel-01306829v1
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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
Image document

Enantiospecific Syntheses of Congested Atropisomers through Chiral Bis(aryne) Synthetic Equivalents

Guillaume Dauvergne , Jean‐valère Naubron , Michel Giorgi , Xavier Bugaut , Jean Rodriguez et al.
France. 2022
Image hal-03856903v1
Image document

Synthesis, Photophysical Properties, and Aromaticity of Pyrazine-Fused Tetrazapentalenes

Vincent Gutierrez , Axel Arnault , Véronique Ferreira , Albert Artigas , Denis Hagebaum-Reignier et al.
France. 2022
Image hal-03856911v1
Image document

Synthesis and Electron Accepting Properties of Two Di(benz[ f ]indenone)-Fused Tetraazaanthracene Isomers

Bruno Salgues , Rudraditya Sarkar , Muhammad Luthfi Fajri , Yatzil Alejandra Avalos-Quiroz , Anne-Doriane Manick et al.
Illustration. France. 2022
Image hal-03600306v1
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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 et al.
Illustration. France. 2022
Image hal-03777722v1
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Illustration de l'article "Visualizing electron delocalization in contorted polycyclic aromatic hydrocarbons"

Yannick Carissan
Illustration. France. 2021
Image hal-03345571v1
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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.
Illustration. France. 2020
Image hal-02990017v1
Image document

Illustration de l'article Pseudopotential‐fragment spectroscopy for organic molecules and carbon allotropes

Yannick Carissan
Illustration. France. 2020
Image hal-03156394v1
Image document

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 et al.
Illustration. France. 2020
Image hal-02990549v1
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Oxydation du benzocyclobutène.

Yannick Carissan
Illustration. France. 2019
Image medihal-02095339v1
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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 et al.
Illustration. France. 2019
Image hal-02362484v1
Image document

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 et al.
Illustration. France. 2019
Image hal-02354779v1
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(4 + 1) annulations between α‐oxoketenes and stable phosphorous, nitrogen, or sulfur ylides

Yannick Carissan
Illustration. France. 2019
Image medihal-02095035v1
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Illustration de l'article Atomic pseudopotentials for reproducing π-orbital electron behavior in sp 2 carbon atoms

Yannick Carissan
Illustration. France. 2019
Image hal-03174236v1
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Profil énergétique de la réaction HCO + H2CO

Yannick Carissan
Illustration. France. 2019
Image medihal-02095108v1
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Résumé graphique de l'article intitulé "Recasting Wave Functions into Valence Bond Structures: A Simple Projection Method to Describe Excited States"

Yannick Carissan
Illustration. France. 2019
Image medihal-02095334v1
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Cyclobishelicenes: Shape-Persistent Figure-Eight Aromatic Molecules with Promising Chiroptical Properties

Antoine Robert , Guilaume Naulet , Harald Bock , Nicolas Vanthuyne , Marion Jean et al.
Photography. France. 2019
Image hal-02332131v1
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Illustration des performances des pseudo potentiels extraits dans la seconde version des pseudo potentiels anisotropes pour atomes hybridés.

Yannick Carissan
Photography. France. 2017
Image medihal-01587555v1
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Illustration graphique de la référence Theoretical Studies of Autoxidation of 2-Alkylidene-1,3-cyclohexadione Leading to Bicyclic-Hemiketal Endoperoxides

Yannick Carissan , Christiane André-Barrès , Beátrice Tuccio
Illustration. France. 2017
Image medihal-01587209v1
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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
Image document

Graphical illustration of "On the ring-opening of substituted cyclobutene to benzocyclobutene: analysis of π delocalization, hyperconjugation, and ring strain"

Yannick Carissan , Paola Nava
Illustration. France. 2014
Image medihal-01489784v1
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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