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Les 113 publications de CTOM

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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, Journal of Mass Spectrometry, 2019, 54, 422-428. <hal-02155671>
Radical-assisted polymerisation in interstellar ice analogues : formyl radical and polyoxymethylene

T. Butscher, F. Duvernay, G. Danger, T Torro, G. Lucas, Yannick Carissan, Denis Hagebaum-Reignier, T. Chiavassa, Monthly Notices of the Royal Astronomical Society, 2019. <hal-02094727>
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>
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>
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>
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>
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. <hal-02149393>
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>
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>
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>
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>
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>
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>
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>
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

Paola Nava, Yannick Carissan, Beátrice Tuccio, Laurent Commeiras, Jean-Luc Parrain, Physical Chemistry Chemical Physics, 2017, 19, 3409-3413. <hal-01651059>
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>
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>
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>
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>
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>
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>
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>
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>
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>
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>
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, Sylvain Antoniotti, Elisabet Duñach, Stéphane Humbel, ChemCatChem, 2014, 6, 500 – 507. <hal-01347469>

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