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Les 105 publications de CTOM

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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, 184 - 189. <hal-01469404>
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>
MethyleneCycloPropene: Local Vision of the first 1 B 2 excited state

Julien Racine, Mohamed Touadjine, Ali Rahmouni, Stéphane Humbel, Journal of Molecular Modeling, 2017. <hal-01539634>
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>
The reductive decyanation reaction: an overview and recent developments

Jean-Marc R Mattalia, Beilstein Journal of Organic Chemistry, 2017, 13, 267 - 284. <hal-01480621>
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>
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>
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>
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>
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>
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>
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>
Synthesis and Characterization of a Dinuclear Copper Complex Bearing a Hydrophobic Cavity as a Model for Copper-Containing Monooxygenases: A Dinuclear Copper Complex Bearing a Hydrophobic Cavity

Olivier Schicke, Bruno Faure, Yannick Carissan, Michel Giorgi, Ariane Jalila Simaan, M. Réglier, European Journal of Inorganic Chemistry, 2015, 2015. <hal-01206849>
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, Marius Réglier, European Journal of Inorganic Chemistry, 2015, 2015, 3512 - 3518. <hal-01475430>
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>
Origin of the Enantioselectivity in Organocatalytic Michael Additions of beta-Ketoamides to alpha,beta-Unsaturated Carbonyls: A Combined Experimental, Spectroscopic and Theoretical Study

Adrien Quintard, Diana Cheshmedzhieva, Maria del Mar Sanchez Duque, Anouk Gaudel-Siri, Jean-Valère Naubron, Yves Génisson, Jean-Christophe Plaquevent, Xavier Bugaut, Jean Rodriguez, Thierry Constantieux, Chemistry - A European Journal, 2015, 21, 778. <hal-01133609>
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, Béatrice Tuccio, Laurent Commeiras, Jean-Luc Parrain, Physical Chemistry Chemical Physics, 2014, 16, 7513-7520. <hal-01066302>
Large Hyperconjugation in Strained Systems

Julien Racine, Stéphane Humbel, Chemistry - A European Journal, 2014, 20, 12601-12606. <hal-01347475>
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, Physical Chemistry Chemical Physics, 2014, 16, 1957 - 1966. <hal-01447585>
Ab initio study on electronically excited states of lithium isocyanide, LiNC

H. Yasumatsua, G.-H. Jeung Chem. Phys. Lett. 2014, 591, 25-28.
Hyperconjugation in Carbocations, a BLW Study with DFT approximation

Z. Alamiddine, S. Humbel, Front. Chem. 2014, 1, 37. doi: 10.3389/fchem. 2013.00037
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>
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, 16196. <hal-01141483>
Gold-catalyzed cycloisomerizations of 1,6-enynes. A computational study

Jean-Marc Mattalia, Paola Nava, Journal of Organometallic Chemistry, 2014, 749, 335 - 342. <hal-01450759>
On the ring-opening of substituted cyclobutene to benzocyclobutene: analysis of pi delocalization

Yannick Carissan and Paola Nava Phys Chem Chem Phys. 2014 Aug 14, 16(30):16196-203. doi: 10.1039/c4cp01695e
Pseudopotentials for hybridized carbon atoms

Jean Drujon, Yannick Carissan, Journal of Computational Chemistry, 2013, 34, 49 - 59. <hal-01447588>
Successful MALDI-MS Analysis of Synthetic Polymers with Labile End-Groups: The Case of Nitroxide-Mediated Polymerization Using the MAMA-SG1 Alkoxyamine

Caroline Barrère, Christophe Chendo, Trang N. T. Phan, Valérie Monnier, Thomas Trimaille, Stéphane Humbel, Stéphane Viel, Didier Gigmes, Laurence Charles, CHEMISTRY-A EUROPEAN JOURNAL, 2012, 18, 7916--7924. <hal-01460353>
Magnetic exchange coupling in bis-nitroxides: a theoretical analysis of the solvent effects

Esther Coulaud, Denis Hagebaum-Reignier, Didier Siri, Paul Tordo, Nicolas Ferré, Physical Chemistry Chemical Physics, 2012, 14, 5504--5511. <hal-01415193>

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