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Les 114 publications de CTOM

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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.
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>
Labile ligands on some Lewis super acids: a computational study

Paola Nava, Yannick Carissan, Stéphane Humbel, Physical Chemistry Chemical Physics, 2009, 11. <hal-01447594>
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.
Differentiation of heterocyclic regioisomers: a combined tandem mass spectrometry and computational study of N-acridin-4-ylbenzylamide and N-acridin-2-ylbenzylamide

A. Tintaru, Y. Benchabane, G. Boyer, S. Humbel, L. Charles - Rapid Commun Mass Spectrom. 2008, 22, 687-693.
The Nature of Resonance in Allyl Ions and Radical

M. Linares, S. Humbel, B. Braïda - J. Phys. Chem. A. 2008 , 118 (50), 13249-13255
Structural properties ans dynamics of C12E5 molecules adsorbed at Water/air interfaces: A molecular dynamic study

Valerie Cuny, Mickael Antoni, Michel Arbelot, Libero Liggieri Colloids and Surfaces A: Physicochem. Eng. Aspects 323 (2008) 180-191.
New highly sensitive pH probes for 31P NMR spectroscopy. Spin-lattice relaxation time measurements as a function of molecular structure, temperature, pH, and biological medium

G. Gosset, S. Martel, J.-L. Clement, B. Blaive, G. Olive, M. Culcasi, R., Rosas, A. Thevand, S. Pietri C. R. Chim. (2008) 11, 541-552
Investigation of Silicon Model Nanotubes as Potential Candidate Nanomaterials for Efficient Hydrogen Storage: A Combined Ab Initio/Grand Canonical Monte Carlo Simulation Study

G. P. Lithoxoos, J. Samios, Y. Carissan - J. Phys. Chem. C, 2008, 112 (43), pp 16725-16728
Radical Clocks, Solvated Electrons, and Magnesium. Heterogeneous versus Homogeneous Electron Transfer. Selectivity at Interfaces

H. Hazimeh, F. Kanoufi, C. Combellas, J-M. Mattalia, C. Marchi-Delapierre, M. Chanon - J. Phys. Chem. C 2008, 112, 2545-2557.
Theoretical Investigation of Clusters of Phosphorus and Arsenic: Fascination and Temptation of High Symmetries

Paola Nava, Reinhart Ahlrichs, Chemistry - A European Journal, 2008, 14, 4039 - 4045. <hal-01450808>
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, 13256 - 13262. <hal-01447595>
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 - 11. <hal-01447597>
Investigation of subcellular acidic compartments using alpha-aminophosphonate 31P nuclear magnetic resonance probes

G. Gosset, M. Satre, B. Blaive, J.-L. Clement, J.-B. Martin-, M. Culcasi, S. Pietri Anal. Biochem. (2008) 380(2), 184-194
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, 99 - 109. <hal-01447600>
Valence Bond Approach of Metal Ligand Bonding in the Dewar-Chatt-Duncanson Model

M. Linares, B. Braïda, S. Humbel Inorg. Chem 2007, 46, 11390-11396
Gallium( I )–alkaline earth metal donor–acceptor bonds

Michal Wiecko, Peter W. Roesky, Paola Nava, Reinhart Ahlrichs, Sergey N. Konchenko, Chemical Communications, 2007, 927 - 929. <hal-01450805>
Getting the Weights of Lewis Structures out of Hückel Theory. Hückel-Lewis Configuration Interaction (HL-CI)

S. Humbel J. Chem. Educ. 2007, 84, 1056-1061.
Quantifying pi Effects Through a Lewis Valence Bond Approach: Application to Haloallyl and carbonyl Cations

M. Linares, B. Braïda, S. Humbel Faraday Discussions 2007, 135, 273-283.
Molecular properties and potential energy surfaces of the cyanides of the groups 1 and 11 metal atoms

D-k. Lee, I. S. Lim, Y. S. Lee, D. Hagebaum-Reignier, and G.-H. Jeung, J. Chem. Phys. 126 (2007) 244313
The Phosphine-Stabilized Gold–Arsenic Clusters [Au19(AsnPr)8(dppe)6]Cl3, [Au10(AsnPr)4(dppe)4]Cl2, [Au17(AsnPr)6(As2nPr2)(dppm)6]Cl3, and [Au10(AsPh)4(dppe)4]Cl2: Synthesis, Characterization, and DFT Calculations

Paloma Sevillano, Olaf Fuhr, Marco Kattannek, Paola Nava, Oliver Hampe, Sergej Lebedkin, Reinhart Ahlrichs, Dieter Fenske, Manfred M. Kappes, Angewandte Chemie International Edition, 2006, 45, 3702 - 3708. <hal-01450802>
Al-Eu and Al-Yb Donor–Acceptor Bonds

Michael T. Gamer, Peter W. Roesky, Sergey N. Konchenko, Paola Nava, Reinhart Ahlrichs, Angewandte Chemie International Edition, 2006, 45, 4447 - 4451. <hal-01450803>
Alkyl halides reactions with cathodes or with magnesium. Grignard reagent studied with radical clocks. What is the step competing with the isomerization of the intermediate radical?,

F. Kanoufi, C. Combellas, H. Hazimeh, J.M. Mattalia, C. Marchi-Delapierre, M. Chanon. J. Phys. Org. Chem.2006, 19, 847-866
Grignard reagent and Green Chemistry : Mechanistic studies to understand the molecular origins of selectivity in the formation of RMgX.,

H. Hazimeh, J.M. Mattalia, M. Attolini, N. Bodineaun, K. Handoo, C. Marchi-Delapierre, E. Peralez, M. Chanon Indian J. Chem. .Section B: Organic Chemistry Including Medicinal Chemistry 2006, 45(B), 2270-2280
WTDWTR : What To Do With This Reaction ? A New Program in the Field of Computer-Aided Synthesis Design. Application to the Diels-Alder Reaction

R. Barone, M. Attolini, M. Arbelot, M. Chanon, Eur. J. Org. Chem. 2006, 22, 5184-5190
From Gauss-Bonnet theorem to molecular polyspherical volumes

B. Blaive, M. Cadilhac Quadrature 2006, 62, 35-40.
What To Do With This Reaction ? A New Program in the Field of Computer-Aided Synthesis Design. Application to the Diels-Alder Reaction

R. Barone, M. Attolini, M. Arbelot, M. Chanon, Eur. J. Org. Chem. 2006, 22, 5184-5190
Novel Phosphine stabilized Gold Arsenic Cluster Compounds: [Au19(AsnPr)8(dppe)6]Cl3, [Au10(AsnPr)4(dppe)4]Cl2, [Au17(AsnPr)6(As2nPr2)(dppm)6]Cl3 and [Au10(AsPh)4(dppe)4]Cl2. Synthesis, Characterization and DFT Calculations

P. Sevillano, O. Fuhr, M. Kattannek, P. Nava, O. Hampe, S. Lebedkin, R. Ahlrichs, D. Fenske, and M. M. Kappes, Angew. Chem. Int. Ed., 45, 3702-3708, 2006
Lewis-Based Valence Bond Scheme: Application to the Allyl Cation

M. Linares, B. Braïda, S. Humbel J. Phys. Chem. A 2006, 110, 2505-2509.
Reactivity of Dialkylzirconium Species and Solvent Polarity

E. Derat, J. Bouquant, P. Bertus, J. Szymoniak, S. Humbel Int. J. Quant. Chem. 2006, 106, 704-711