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Les 115 publications de CTOM

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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
Lewis-Based Valence Bond Scheme: Application to the Allyl Cation

M. Linares, B. Braïda, S. Humbel J. Phys. Chem. A 2006, 110, 2505-2509.
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>
Generation of Potentially New Flavoring Structures from Thiamine by a New Combinatorial Chemistry Program,

R. Barone, M. Chanon, G. Vernin, C. Parkanyi, in: A. M. Spanier, F. Shahidi, T. H. Parliment, C. Mussinan, and E. Tratras Contis (Eds.), Food Flavor and Chemistry, Explorations into the 21st Century. Royal Society of Chemistry, Cambridge, 2005, pp. 175-212.
Quantum microscopic vs. classical macroscopic calculations on the phenomenon of electrostatic influence

B. Blaive, A. Julg, A. Pellegatti Eur. J. Phys. B 2005 47, 177-184
Search for strategies by computer : the CONAN approach. Application to steroid and taxane frameworks

R. Barone, M. Chanon, Tetrahedron , 2005, 61, 8916-8923
The Bethe, Brown, and Stehn Lamb shift calculation revisited

B. Blaive Concepts Phys. 2005 2 (3-4), 145-162
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.
A study of the correlation effects upon the modelization of the double exchange phenomenon

Y. Carissan, J.-L. Heully, N. Guihéry, F. Alary J. Chem. Phys. 2004, 121, 9453-9460
Synthesis and Structure of[Ag26In18S36Cl6(dppm)10(thf)4][InCl4(thf)]2—A Combined Approach of Theory and Experiment

Reinhart Ahlrichs, Andreas Eichhöfer, Dieter Fenske, Oliver Hampe, Manfred M. Kappes, Paola Nava, Jolanta Olkowska-Oetzel, Angewandte Chemie International Edition, 2004, 43, 3823 - 3827. <hal-01450796>
Calculation of the ground and excited states of a mixed valence compound [Fe_2(OH)_3(NH_3)_6]^2+. A class II or III compound?

Y. Carissan, J.-L. Heully, F. Alary, J.-P Daudey Inorg. Chem. 2004, 43, 1411-1420.
An Evaluation by Density Functional Theory of M−M Interactions in Organometallic Clusters with the [Fe 3 MoS 3 ] 2+ Cores

Paola Nava, Jaehong Han, Reinhart Ahlrichs, Dimitri Coucouvanis, Inorganic Chemistry, 2004, 43, 3225 - 3229. <hal-01450798>
Numerical analysis of nonionic surfactant monolayers at water/air interfaces

V. Cuny, M. Antoni, M. Arbelot, L. Liggieri, J. Phys. Chem. B 2004, 108, 13353-13363
Hydrometalation or Condensation in the Reaction of Cl2ZrEt2 with H2CO. A Theoretical Account.

E. Derat, J. Bouquant, P. Bertus, J. Szymoniak, S. Humbel, Organometallics 2004, 23, 2892-2899
Effects of ligand coverage on properties of palladium clusters. A density functional theory study

Paola Nava, Marek Sierka, Reinhart Ahlrichs, Physical Chemistry Chemical Physics, 2004, 6. <hal-01450801>
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.
Trans-Bis-[(-)ephedrinate]-palladiumII Complex: Synthesis and Molecular Modeling

S. Bouquillon, S. Humbel, F. Hénin, and J. Muzart, J. Organomet. Chem. 2003, 687, 377-383.
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.
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, 107, 9393-9402.
Density functional theory calculations on the nitrogenase cofactor and synthetic analogs

Dimitri Coucouvanis, Jaehong Han, Reinhart Ahlrichs, Paola Nava, Uwe Huniar, Journal of Inorganic Biochemistry, 2003, 96. <hal-01450785>
Information theory description of synthetic strategies. A new similarity index

R. Barone, M. Petitjean, C. Baralotto, P. Piras, M. Chanon J. Phys. Org. Chem. 2003, 16, 9-15.
Gas-phase geometries and energies ofbis(2,2?-bipyridine) interacting either with Cu(I) or Ag(I): Computational study

Giorgina Corongiu, Paola Nava, International Journal of Quantum Chemistry, 2003, 93, 395 - 404. <hal-01450767>
Configurational Stability of Chlorophosphines

Stéphane Humbel, Cyrille Bertrand, Christophe Darcel, Christophe Bauduin, Sylvain Jugé, Inorganic Chemistry, 2003, 42, 420 - 427. <hal-01564785>
Density functional study of palladium clusters

Paola Nava, Marek Sierka, Reinhart Ahlrichs, Physical Chemistry Chemical Physics, 2003, 5, 3372 - 3381. <hal-01450790>