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Les 114 publications de CTOM

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Highly diastereoselective preparation of chiral NHC-boranes stereogenic at the boron atom

Clara Aupic, Amel Abdou Mohamed, Carlotta Figliola, Paola Nava, Beátrice Tuccio, Gaëlle Chouraqui, Jean-Luc Parrain, Olivier Chuzel, Chemical Science, 2019, 10, 6524-6530. <hal-02149393>
Cyclobishelicenes: shape-persistent figure-eight aromatic molecules with promising chiroptical properties

Guilaume Naulet, Antoine Robert, Guillaume Naulet, Harald Bock, Nicolas Vanthuyne, Marion Jean, Michel Giorgi, Yannick Carissan, Christie Aroulanda, Antoine Scalabre, Emilie Pouget, Fabien Durola, Yoann Coquerel, Chemistry - A European Journal, 2019. <hal-02265747>
C-C Bond Breaking in Addition-Elimination Reactions on Nitriles

Jean-Marc Mattalia, Paola Nava, European Journal of Organic Chemistry, 2019, 2019, 2621-2628. <hal-02125621>
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, 26. <hal-01988672>
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, Journal of Mass Spectrometry, 2019, 54, 422-428. <hal-02155671>
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, e25914. <hal-02048996>
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, Yoann Coquerel, Journal of Physical Organic Chemistry, 2019, e3939. <hal-02059903>
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, 438-441. <hal-01988705>
Proton affinities of amino group functionalizing 2D and 3D boron compounds

Josep Oliva-Enrich, Stéphane Humbel, Juan Dávalos, Josef Holub, Drahomír Hnyk, Afinidad, 2018, 75, 260-266. <hal-02138836>
Predicted Gas-Phase and Liquid-Phase Acidities of Carborane Carboxylic and Dicarboxylic Acids

Josep Oliva-Enrich, Stéphane Humbel, J. Arturo Santaballa, Ibon Alkorta, Rafael Notario, Juan Dávalos, Moisés Canle-L, Eduard Bernhardt, Josef Holub, Drahomír Hnyk, ChemistrySelect, 2018, 3, 4344 - 4353. <hal-01790222>
Computational insights about the dynamic behavior for the inclusion process of deprotonated and neutral aspirin in beta-cyclodextrin

Belgacem Bezzina, Rayenne Djémil, Djameleddine Khatmi, Stéphane Humbel, Yannick Carissan, Journal of Inclusion Phenomena and Macrocyclic Chemistry, 2018, 92, 115-127. <hal-02168191>
The reductive decyanation reaction: an overview and recent developments

Jean-Marc Mattalia, Beilstein Journal of Organic Chemistry, 2017, 13, 267-284. <hal-01480621>
A theoretical study of atropisomerism in N-(2-methylphenyl)-N′-(2-methylphenyl) thiourea and its inclusion in the β-cyclodextrin

Stéphane Humbel, A. Touadjine, A. Mostefai, A. Rahmouni, A. Krallafa, Journal of Inclusion Phenomena and Macrocyclic Chemistry, 2017, 88, 199-207. <hal-01635327>
Metal-catalyzed rearrangement of allenylsulfides to furan: A theoretical mechanistic approach

Michel Rajzmann, Jianbo Wang, Stéphane Humbel, Journal of Molecular Catalysis, 2017, 443, 148 - 154. <hal-01629621>
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, 5357–5363. <hal-01587193>
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, 184 - 189. <hal-01469404>
MethyleneCycloPropene: Local Vision of the first 1 B 2 excited state

Julien Racine, Mohamed Touadjine, Ali Rahmouni, Stéphane Humbel, Journal of Molecular Modeling, 2017, 1116, 184 - 189. <hal-01539634>
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

Yannick Carissan, Paola Nava, Beátrice Tuccio, Laurent Commeiras, Jean-Luc Parrain, Physical Chemistry Chemical Physics, 2017, 19, 3409 - 3413. <hal-01774485>
Synthesis of Gold(I) Complexes Bearing Verkade's Superbases

Bastien Chatelet, Paola Nava, Hervé Clavier, Alexandre Martinez, European Journal of Inorganic Chemistry, 2017, 2017, 4311 - 4316. <hal-01651052>
Weight Watchers électronique : calculez votre poids de formes résonantes

Yannick Carissan, Denis Hagebaum-Reignier, Stephane Humbel, Nicolas Goudard, L'Actualité Chimique, 2016, 406, 36-40. <hal-01347244>
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, 771-779. <hal-01306875>
Mesomerism, Ring & Substituent Effects, A Computational Chemistry Experiments

Djameleddine Khatmi, Yannick Carissan, Denis Hagebaum-Reignier, Nicolas Goudard, Stéphane Humbel, journal of laboratory chemical education, 2016, 4, 25-34. <hal-01347226>
HuLiS, a program to teach mesomerism and more

Nicolas Goudard, Denis Hagebaum-Reignier, Stéphane Humbel, Yannick Carissan, Journal of Physics: Conference Series, 2016, 738, 12015 - 12015. <hal-01380727>
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, 034306. <hal-01347624>
Corrigendum: Chemodivergent Palladium-Catalyzed Processes: Role of Versatile Ligands

Paola Nava, Hervé Clavier, Laurent Giordano, Gerard Buono, Stéphane Humbel, ChemCatChem, 2016, 8, 471 - 471. <hal-01644570>
A Computational Study of the Intramolec­ular Carbolithiation of Aryllithiums: Solvent and Substituent Effects

Jean-Marc Mattalia, Paola Nava, European Journal of Organic Chemistry, 2016, 2016, 394 - 401. <hal-01450750>
Molecular dynamics and quantum mechanics study of the [2-oxo-N-phenyl-3-oxazolidinesulfonamide@β-cyclodextrin] complex

Mansour Mohamed Bounab, Khatmi Djameleddine, Humbel Stéphane, Rayenne Djémil, Madi Fatiha, Nouar Leila, Journal of Molecular Liquids, 2016, 222, 777 - 782. <hal-01449388>
Chemodivergent Palladium-Catalyzed Processes: Role of Versatile Ligands

Paola Nava, Hervé Clavier, Yves Gimbert, Laurent Giordano, Gérard Buono, Stéphane Humbel, ChemCatChem, 2015, 7, 3848-3854. <hal-01347478>
Synthesis and Characterization of a Dinuclear Copper Complex Bearing a Hydrophobic Cavity as a Model for Copper-Containing Monooxygenases

A. Jalila Simaan, Olivier Schicke, Bruno Faure, Yannick Carissan, Michel Giorgi, Ariane Jalila Simaan, Marius Réglier, European Journal of Inorganic Chemistry, 2015, 2015, 3512-3518. <hal-02089409>
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, Denis Hagebaum-Reignier, T. Chiavassa, Monthly Notices of the Royal Astronomical Society, 2015, 453, 1587 - 1596. <hal-01208164>