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Les 110 publications de CTOM

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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>
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
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>
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.
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 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
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.
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>
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
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>
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.
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
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.
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>
From Gauss-Bonnet theorem to molecular polyspherical volumes

B. Blaive, M. Cadilhac Quadrature 2006, 62, 35-40.
What can we do with an Effective Group Potential?

Y. Carissan, F. Bessac, F. Alary, J.-L. Heully, R. Poteau Int. J. Quant. Chem. 2006, 106, 727-733
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
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
Growing graphene sheets from reactions with methyl radicals: A quantum chemical study

Y. Carissan W. Klopper Chem. Phys. Chem., 2006, 7, 8, 1770-1778
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>
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
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
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
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
Radical clocks and electron transfer. Comparison of crown ether effects an the reactivity of potassium and magnesium towards 1-bromo-2-(3-butenyl)benzene. The incidence of homogeneous versus heterogeneous electron transfer on selectivity

H. Hazimeh, J-M. Mattalia , C. Marchi-Delapierre , R. Barone, N.S. Nudelman, M. Chanon J. Phys. Org. Chem. 2005 , 18 , 1145-1160
Parsley essential oils: 1,3,8-p-menthatriene dimers as artifacts or natural products?,

G. Vernin, C. Parkanyi, R. Barone, M. Chanon Abstracts of Papers, 229th ACS National Meeting, San Diego, CA, United States, March 13-17, 2005 2005, AGFD-107.