Univ. Aix-Marseille III Chimie théOrique et Modélisation, CTOM CTOM

iSm2: institut de Sciences Moléculaires de Marseille, - Campus St. Jérôme, service 561
F 13013 Marseille
tel (33) -4.91.28.86.67 -- fax (33) -4.91.28.27.42

The group as it's web site on the iSm2 web site.
Here are pages related to publications between 2002 and 2007.


One shall find the most recent applet developpement for iphone and tablets on Huckel for iphone and tablets site. This is a light version of Huckel and mesomery

- 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.
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- Hückel Theory for Lewis Structures: Hückel-Lewis Configuration Interaction (HL-CI)
D. Hagebaum-Reignier, R. Girardi, Y. Carissan, S. Humbel J. Mol. Struct. (THEOCHEM) 2007, 817, 99–109.
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- 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.
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- Quantifying π 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.

- Growing graphene sheets from reactions with methyl radicals: A quantum chemical study
Y. Carissan, W. Klopper ChemPhysChem 2006, 7, 1770-1778.
- Density functional study of methyl chemisorption on polycyclic aromatic hydrocarbons
BV, Unterreiner, Y. Carissan, W. Klopper ChemPhysChem 2006, 7, 1311-1321.
- 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.
- 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.
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- Lewis-Based Valence Bond Scheme: Application to the Allyl Cation
M. Linares, B. Braïda, S. Humbel J. Phys. Chem. A 2006, 110, 2505-2509.
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- Theoretical study of the intramolecular CH(pi) interaction effect on rotation energy barriers in 1-pentene, 2,2'-diisopropyl biphenyl and some amino and nitro derivatives
M. Linares, A. Pellegatti, C. Roussel J. Mol. Struct. Theochem, 2004, 680, 169-180
- Theoretical study of the semi-hydrogenation of alkynes catalyzed by Pd(0) complexes: Is a zwitterionic pathway possible?
A. Dedieu, S. Humbel, C.J. Elsevier, C. Grauffel Theor. Chem. Acc. 2004, 112(4), 305-312.
- Hydrometalation or Condensation in the Reaction of Cl2ZrEt2 with H2CO. A Theoretical Account.
E. Derat, J. Bouquant, P. Bertus, J. Szymoniak and S. Humbel, Organometallics 2004,s 23,s 2892-2899.
- Study of the correlation effects upon the modelization of the double exchange phenomenon
Y. Carissan, J.-L. Heully, N. Guihery, F. Alary J. Chem. Phys. 2004, 121, 9453-9460.
- Calculation of the ground and excited states of a mixed valence compound [Fe-2(OH)(3)(NH3)(6)](2+) : A class II or class III compound?
Y. Carissan, J.-L. Heully, F. Alary, J.-P. Daudey Inorg. Chem. 2004, 43, 1411-1420.

- Trans-Bis-[(-)ephedrinate]-palladiumII Complex: Synthesis, molecular modeling and use as catalyst
S. Bouquillon, S. Humbel, U. Létinois-Halbes,F. Hénin, and J. Muzart, J. Organomet. Chem. 2003, 687, 377-383.
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- On the Link Atom Distance in the ONIOM Scheme, An Harmonic Approximation Analysis
E. Derat, J. Bouquant and S. Humbel, J. Mol. Struct. THEOCHEM 2003, 632, 61-69.
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- Configurational Stability of Chlorophosphines
S. Humbel, C. Bertrand, C. Darcel, C. Bauduin and S. Jugé,
Inorg. Chem. 2003, 42, 420-427.
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- Effective group potentials: a powerful tool for hybrid QM/MM methods?
F. Bessac, F, Alary, Y. Carissan, J.-L. Heully, J.-P. Daudey, R. Poteau J. Mol. Struct.-THEOCHEM 2003, 632, 43-59.

- Specific Solvent Effect on R2ZrCl2 (R = Butyl, Ethyl) Reactivity, a Density Functional Study
E. Derat, J. Bouquant, P. Bertus, J. Szymoniak and S. Humbel, J. Organomet. Chem. 2002, 664, 268-276.
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- Short Strong Hydrogen Bonds: A Valence Bond Analysis
S. Humbel, J. Phys. Chem. A 2002, 106, 5517-5520.
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