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Les 110 publications de CTOM

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Hyperconjugation in Carbocations, a BLW Study with DFT approximation

Zakaria Alamiddine, Stéphane Humbel, Frontiers in Chemistry, 2014, 1, 37. <hal-01347465>
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
Large Hyperconjugation in Strained Systems

Julien Racine, Stéphane Humbel, Chemistry - A European Journal, 2014, 20, 12601-12606. <hal-01347475>
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 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>
Pseudopotentials for hybridized carbon atoms

Jean Drujon, Yannick Carissan, Journal of Computational Chemistry, 2013, 34, 49 - 59. <hal-01447588>
Bonding of Gold with Unsaturated Species

Paola Nava, Denis Hagebaum-Reignier, Stéphane Humbel, ChemPhysChem, 2012, 13, 2090 - 2096. <hal-01450857>
N-Heterocyclic carbene mediated organocatalytic transfer of tin onto aldehydes: An easy access to syn-diols and mechanistic studies

Romain Blanc, Paola Nava, Michel Rajzman, Laurent Commeiras, Jean-Luc Parrain, Advanced Synthesis and Catalysis, 2012, 354, 2049-2056. <hal-00736643>
Analysis of the physical contributions to magnetic couplings in broken symmetry density functional theory approach.

Esther Coulaud, Nathalie Guihéry, Jean-Paul Malrieu, Denis Hagebaum-Reignier, Didier Siri, Nicolas Ferré, Journal of Chemical Physics, 2012, 137, 114106. <hal-00864802>
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>
Preparation and chemical reactivity of 2-chromanols

Jean-Marc Mattalia, ARKIVOC - Online Journal of Organic Chemistry, 2012, 2013, 101-134. <hal-01988815>
Large electron correlation effect leading to Be-Be bond

G.-H. Jeung, C.R.A.S., Chimie, 15 (2012) 225-228.
The Valence Bond Workshop in Paris: The Phoenix Rises from the Ashes or, Has a Love Story with MO-Based Theories Begun?

Benoît Braïda, Etienne Derat, Stéphane Humbel, Philippe C. Hiberty, Sason Shaik, ChemPhysChem, 2012, 13, 4029--4030. <hal-01627702>
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>
Dissociation characteristics of alpha,omega-dihydride poly(dimethylsiloxane) ammonium adducts generated by electrospray ionization

Thierry Fouquet, Stéphane Humbel, Laurence Charles, International Journal of Mass Spectrometry, 2011, 306, 70--76. <hal-01460286>
Do Platinum(II) and Palladium(II) Phosphinito Phosphinous Acids Generate the Same Type of Reactive Intermediate in Alkyne Coordination? A Gas-Phase Study with Phenylethyne and Propargyl Acetate

Magdalena Karanik, Denis Lesage, Yves Gimbert, Paola Nava, Stéphane Humbel, Laurent Giordano, Gérard Buono, Jean-Claude Tabet, Organometallics, 2011, 30, 4814 - 4821. <hal-01450817>
Tandem Mass Spectrometry of Trimethylsilyl-Terminated Poly(Dimethylsiloxane) Ammonium Adducts Generated by Electrospray Ionization

Thierry Fouquet, Stéphane Humbel, Laurence Charles, Journal of The American Society for Mass Spectrometry, 2011, 22, 649--658. <hal-01460288>
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, 115 - 118. <hal-01447590>
Planar and pyramidal conformers of the alkali-ethylene complexes

D. Hagebaum-Reignier, V. Ledentu, G.-H. Jeung, Chem. Phys. Lett. 487 (2010) 214-219
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, Stéphane Humbel, Elisabet Duñach, European Journal of Organic Chemistry, 2010, 2010, 6239 - 6248. <hal-01447589>
Structural Effects in Radical Clocks and Mechanisms of Grignard Reagent Formation: Special Effect of a Phenyl Substituent in a Radical Clock when the Crossroads of Selectivity is at a Metal/Solution Interface

H. Hazimeh, JM. Mattalia, C. Marchi-Delapierre, F. Kanoufi, C. Combellas, M. Chanon Eur J. Org. Chem 2009, 17, 2775-2787
A comparison of the hydrogenlike dipole radial matrix elements with overlap integrals and a step toward explicit expressions of the multipole matrix elements

Bruno Blaive and Michel Cadilhac, J. Phys. B: At. Mol. Opt. Phys. (2009) 42(16), 165002
Gas-Phase Study of Phenylacetylene and Norbornadiene on a Palladium(II) Phosphinous Acid Complex: Importance of the Order of Introduction of the Organic Partners

Reddy Thota, Denis Lesage, Yves Gimbert, Laurent Giordano, Stéphane Humbel, Anne Milet, Gérard Buono, Jean-Claude Tabet, Organometallics, 2009, 28, 2735 - 2743. <hal-01658984>
Experimental Studies of Collisions of excited Li(4P) atoms with C2H4, C2H6, C3H8 and Theoretical interpretation of the Li-C2H4 System.

N. Semmineh, S. Bililign, D. Hagebaum-Reignier, and G.-H. Jeung, Chem. Phys. 355 (2009) 157-163
CARD (Computer-Aided Reaction Design) program as a heuristic tool to propose new reactions. Application to the de Mayo reaction

R. Barone, M. Ibrahim-Ouali, M. Chanon Tetrahedron Letters, 2009, 50 (48), 6712-6714
A theoretical and NMR experimental study of N1,N3-di(3-aminoacridin-6- yl)-isophthalamide and N2,N6-di(3-aminoacridin-6-yl)-2,6- dicarboxamide

Y. Benchabane, G. Boyer, S. Humbel, I. Alkorta, J. Elguero Journal of Molecular Structure, 2009, 928, 132-137
Modelling the two-dimensional polymerization of 1,4 benzene diboronic acid (BDBA) on Ag surface

M. Sassi, V. Oison, J.M. Debierre, S. Humbel ChemPhysChem 2009, 10, 2480-2485.
Role of the Adducted Cation in the Release of Nitroxide End Group of Controlled Polymer in Mass Spectrometry

M. Mazarin, M., Girod, S. Viel, T. Phan, S. Marque, S. Humbel, L. Charles Macromolecules 2009, 42, 1849-1859
Accurate Coupled Cluster Calculations of the Reaction Barrier Heights of Two CH3 center dot + CH4 Reactions

W. Klopper, RA. Bachorz, DP. Tew, J. Aguilera-Iparraguirre, Y. Carissan, Y , C. Hattig, J. Phys. Chem. A., 2009, 113, 43, 11679-11684.
Labile ligands on some Lewis super acids: a computational study

Paola Nava, Yannick Carissan, Stéphane Humbel, Physical Chemistry Chemical Physics, 2009, 11. <hal-01447594>