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Téléphone
05 40 00 66 08
Groupe de recherche
Chimie Théorique et Modélisation
Statut
Permanent
Poste
Enseignant-chercheur
Batiment
A12
Etage
3° Est
Publications
(). Classical reactive scattering in a quantum spirit: Improving the shape of rotational state distributions for indirect reactions in the quantum regime. In Theoretical Chemistry Accounts (Vol. 133, Issue 8, p. 1527). https://doi.org/10.1007/s00214-014-1527-0
(). Surface temperature effects on the dynamics of N2 Eley-Rideal recombination on W(100). In Journal of Chemical Physics (Vol. 138, Issue 2, p. 024706). https://doi.org/10.1063/1.4774024
(). Dynamical reaction pathways in Eley-Rideal recombination of nitrogen from W(100). In Journal of Chemical Physics (Vol. 137, Issue 6, p. 064709). https://doi.org/10.1063/1.4742815
(). Classical photodissociation dynamics with Bohr quantization: Application to the fragmentation of a van der Waals cluster. In Chemical Physics (Vol. 399, p. 117-121). https://doi.org/10.1016/j.chemphys.2011.07.022
(). Quasi-classical statistico-dynamical description of polyatomic photo-dissociations: State-resolved distributions. In Physical Chemistry Chemical Physics (Vol. 12, Issue 1, p. 115-122). https://doi.org/10.1039/b917292k
(). Dynamics simulation of N2 scattering onto W(100,110) surfaces: A stringent test for the recently developed flexible periodic London-Eyring-Polanyi-Sato potential energy surface. In Journal of Chemical Physics (Vol. 132, Issue 20, p. 204501). https://doi.org/10.1063/1.3389479
(). Detailed description of the flexible periodic London-Eyring-Polanyi-Sato potential energy function. In Chemical Physics (Vol. 367, Issue 2-3, p. 136-147). https://doi.org/10.1016/j.chemphys.2009.11.012
(). Is the LEPS potential accurate enough to investigate the dissociation of diatomic molecules on surfaces?. In Chemical Physics Letters (Vol. 471, Issue 1-3, p. 136-142). https://doi.org/10.1016/j.cplett.2009.01.046
(). Transformation from angle-action variables to Cartesian coordinates for polyatomic reactions. In Journal of Chemical Physics (Vol. 130, Issue 11, p. 114103). https://doi.org/10.1063/1.3089602
(). Erratum: A comparative study of the Si+O2→SiO+O reaction dynamics from quasiclassical trajectory and statistical based methods (Journal of Chemical Physics (2008) 128 (174307)). In Journal of Chemical Physics (Vol. 130, Issue 4, p. 049901). https://doi.org/10.1063/1.3062861
(). A comparative study of the Si+O2 →siO+O reaction dynamics from quasiclassical trajectory and statistical based methods. In Journal of Chemical Physics (Vol. 128, Issue 17, p. 174307). https://doi.org/10.1063/1.2913156
(). Study of the H+O2 reaction by means of quantum mechanical and statistical approaches: The dynamics on two different potential energy surfaces. In Journal of Chemical Physics (Vol. 128, Issue 24, p. 244308). https://doi.org/10.1063/1.2944246
(). Mean potential phase space theory of chemical reactions. In Journal of Chemical Physics (Vol. 127, Issue 8, p. 084308). https://doi.org/10.1063/1.2768959
(). Time dependent wave packet and statistical calculations on the H + O 2 reaction. In Physical Chemistry Chemical Physics (Vol. 9, Issue 9, p. 1127-1137). https://doi.org/10.1039/b613375d
(). On the theory of complex-forming chemical reactions: Effect of parity conservation on the polarization of differential cross sections. In Physical Chemistry Chemical Physics (Vol. 9, Issue 25, p. 3228-3240). https://doi.org/10.1039/b700906b
(). Stereoselectivity as a probe of unexpected reaction pathways. In Bulletin of the Chemical Society of Japan (Vol. 80, Issue 4, p. 707-710). https://doi.org/10.1246/bcsj.80.707
(). Cross sections and rate constants for the C (P3) +OH (X Π2) →cO (X +1) +H (S2) reaction using a quasiclassical trajectory method. In Journal of Chemical Physics (Vol. 126, Issue 18, p. 184308). https://doi.org/10.1063/1.2731788
(). Classical treatment of molecular collisions: Striking improvement of the description of recoil energy distributions using Gaussian weighted trajectories. In Journal of Chemical Physics (Vol. 126, Issue 4, p. 041102). https://doi.org/10.1063/1.2435716
(). Parity conservation and polarization of differential cross sections in complex-forming chemical reactions. In Physical Chemistry Chemical Physics (Vol. 8, Issue 34, p. 3951-3954). https://doi.org/10.1039/b608811b
(). Validity of phase space theory for atom-diatom insertion reactions. In Journal of Physical Chemistry A (Vol. 110, Issue 4, p. 1552-1560). https://doi.org/10.1021/jp053822x
(). On the statisticodynamical approach of final state distributions in simple bond fissions. In Physical Chemistry Chemical Physics (p. 3540-3544). https://doi.org/10.1039/b507509b
(). Statisticodynamical approach of state distributions in the products of four-atom planar unimolecular reactions. II. Validation and distribution shape analysis in the barrier case. In Journal of Chemical Physics (Vol. 120, Issue 8, p. 3679-3687). https://doi.org/10.1063/1.1641782
(). Statisticodynamical approach of state distributions in the products of four-atom planar unimolecular reactions. I. Formal developments for conserved vibrations. In Journal of Chemical Physics (Vol. 120, Issue 8, p. 3665-3678). https://doi.org/10.1063/1.1641781
(). On product state distributions in triatomic unimolecular reactions: IV. Selfconsistency of the statisticodynamical approach. In Chemical Physics Letters (Vol. 383, Issue 3-4, p. 288-291). https://doi.org/10.1016/j.cplett.2003.10.137
(). Isomerisation reactions of alkoxy radicals: Theoretical study and structure-activity relationships. In Physical Chemistry Chemical Physics (Vol. 5, Issue 21, p. 4828-4833). https://doi.org/10.1039/b307708j
(). Reaction of methylidyne CH(X2π) radical with CH4 and H2S: Overall rate constant and absolute atomic hydrogen production. In Chemical Physics (Vol. 279, Issue 2-3, p. 87-99). https://doi.org/10.1016/S0301-0104(02)00443-3
(). On product state distributions in triatomic unimolecular reactions. Part III. Barrier processes with a path defined by bent geometries. In Physical Chemistry Chemical Physics (Vol. 4, Issue 10, p. 1781-1790). https://doi.org/10.1039/b110235b
(). On product state distributions in triatomic unimolecular reactions. Part II. Processes governed by non-linear bending forces. In Physical Chemistry Chemical Physics (Vol. 4, Issue 9, p. 1577-1580). https://doi.org/10.1039/b109739n
(). Modelling of reagent reorientation and tunneling in the activated exchange reaction N(2D) + H2→NH + H. In Physical Chemistry Chemical Physics (Vol. 4, Issue 9, p. 1571-1576). https://doi.org/10.1039/b109737g
(). Trajectory surface hopping study of the C + CH reaction. In Physical Chemistry Chemical Physics (Vol. 4, Issue 12, p. 2560-2567). https://doi.org/10.1039/b106963b
(). Theoretical study on the atmospheric fate of carbonyl radicals: Kinetics of decomposition reactions. In Physical Chemistry Chemical Physics (Vol. 3, Issue 21, p. 4712-4717). https://doi.org/10.1039/b105824j
(). Alkoxyl radical decomposition explained by a valence-bond model. In Physical Chemistry Chemical Physics (Vol. 3, Issue 17, p. 3656-3661). https://doi.org/10.1039/b103791a
(). Analytical global potential energy surfaces of the two lowest A′ states of NO. In Physical Chemistry Chemical Physics (Vol. 3, Issue 14, p. 2726-2734). https://doi.org/10.1039/b101507i
(). Rationale for reagent reorientation in the activated bimolecular reaction N(2D) + H2: Beyond the angular dependent line of center model. In Journal of Chemical Physics (Vol. 114, Issue 21, p. 9380-9389). https://doi.org/10.1063/1.1367332
(). On product state distributions in triatomic unimolecular reactions: beyond phase space theory and the adiabatic assumption. In Journal of Chemical Physics (Vol. 114, Issue 8, p. 3349-3364). https://doi.org/10.1063/1.1342220
(). Monoallylstannanes, reagents for allylic radical transfer. Part I. In Comptes Rendus De L Academie Des Sciences Series Iic Chemistry (Vol. 4, Issue 7, p. 641-648). https://doi.org/10.1016/S1387-1609(01)01287-7
(). Coupled ab initio potential energy surfaces for the two lowest 2A′ electronic states of the C2H molecule. In Molecular Physics (Vol. 98, Issue 23, p. 1925-1938). https://doi.org/10.1080/002689700750036944
(). Analytical representations of high level ab initio potential energy curves of the C2 molecule. In Journal of Molecular Structure THEOCHEM (Vol. 531, Issue 1-3, p. 159-167). https://doi.org/10.1016/S0166-1280(00)00442-5
(). Theoretical study of alkoxyl radical decomposition reactions: Structure-activity relationships. In Physical Chemistry Chemical Physics (Vol. 2, Issue 17, p. 3765-3772). https://doi.org/10.1039/b003993o
(). A crossed-beam study of the reaction C( 1 D)+H 2 (X 1Σ+ , v=0 ) → CH(X 2Π , v′ )+H( 2 S). In Chemical Physics Letters (Vol. 327, Issue 3-4, p. 197-202). https://doi.org/10.1016/S0009-2614(00)00870-8
(). Theoretical study on the comparative fate of the 1-butoxy and β- hydroxy-1-butoxy radicals. In Physical Chemistry Chemical Physics (Vol. 2, Issue 9, p. 1919-1928). https://doi.org/10.1039/b000737o
(). Global analytical representations of the three lowest potential energy surfaces of C2H, and rate constant calculations for the C(3P) + CH(2II) reaction. In Physical Chemistry Chemical Physics (Vol. 2, Issue 8, p. 1693-1700). https://doi.org/10.1039/a908692g
(). Coupled ab initio potential energy surfaces for the two lowest 2A′ electronic states of the C2H molecule. In Molecular Physics (Vol. 98, Issue 23, p. 1925-1938). https://doi.org/10.1080/00268970009483396
(). Ab initio study of the potential energy surfaces for the reaction C + CH → C2 + H. In Journal of Physical Chemistry A (Vol. 102, Issue 11, p. 2009-2015). https://doi.org/10.1021/jp9726596
(). Theoretical studies of high-spin organic molecules. 1. Enhanced coupling between multiple unpaired electrons. In Journal of Physical Chemistry (Vol. 100, Issue 23, p. 9631-9637). https://doi.org/10.1021/jp953552q
(). Ab initio study of the potential energy surfaces for the reaction N(4Su +CH(X 2IIr) → CN(X 2Σ+, A 2IIi + H(2Sg). In Chemical Physics (Vol. 188, Issue 2-3, p. 161-170). https://doi.org/10.1016/0301-0104(94)00233-9
(). A geometric model for the regular dynamical behaviour of collinear three-atom reactions involving an intermediate well. In Chemical Physics Letters (Vol. 216, Issue 1-2, p. 11-17). https://doi.org/10.1016/0009-2614(93)E1237-B
(). A theoretical study of acetylene: toward the complete characterization of the singlet ground state potential energy surface. In Chemical Physics (Vol. 177, Issue 1, p. 69-78). https://doi.org/10.1016/0301-0104(93)80177-B
(). Statistical behavior of elementary collinear exchange reactions A+BC → AB+C. In Journal of Chemical Physics (Vol. 99, Issue 3, p. 1771-1784). https://doi.org/10.1063/1.465294
(). Collinear quantum wave packet study of exothermic A + BC reactions involving an intermediate complex of linear geometry. Application to the C + NO reaction. In Journal of the Chemical Society Faraday Transactions (Vol. 89, Issue 10, p. 1579-1585). https://doi.org/10.1039/FT9938901579
(). Time-dependent calculation of the energy resolved state-to-state transition probabilities for three-atom exchange reactions. In Chemical Physics (Vol. 159, Issue 2, p. 227-234). https://doi.org/10.1016/0301-0104(92)80072-4
(). Four-atom exoergic indirect reactions A+BCD → AB+CD. 1D-QCT study of some topological factors influencing the energetic distribution of the products. In Chemical Physics (Vol. 134, Issue 1, p. 55-68). https://doi.org/10.1016/0301-0104(89)80237-X
(). A theoretical study of the dynamics of the reaction C(3P)+NO(X2Π)→CN(X2Σ +)+O(3P). In Chemical Physics (Vol. 131, Issue 2-3, p. 375-390). https://doi.org/10.1016/0301-0104(89)80183-1
(). Theoretical study of the reaction C(3P) + SH(X2π). Part 1. Semi-quantitative determination of some parts of the potential energy surfaces. In Journal of Molecular Structure THEOCHEM (Vol. 163, Issue C, p. 267-283). https://doi.org/10.1016/0166-1280(88)80395-6
(). A theoretical study of the decomposition of halogenated alkoxy radicals. II. Fluorine extrusion. In Chemical Physics (Vol. 118, Issue 2, p. 265-272). https://doi.org/10.1016/0301-0104(87)87042-8
(). A theoretical study of the decomposition of halogenated alkoxy radicals. I. Hydrogen and chlorine extrusions. In Chemical Physics (Vol. 116, Issue 2, p. 203-213). https://doi.org/10.1016/0301-0104(87)80082-4
(). Three-atom indirect exchange reactions. II. Dynamical behaviours explained by a simple model. In Chemical Physics (Vol. 114, Issue 3, p. 375-387). https://doi.org/10.1016/0301-0104(87)85051-6
(). Three-atom indirect exchange reactions. I. 1d QCT study of the topological factors influencing the energetic distribution on the products. In Chemical Physics (Vol. 101, Issue 3, p. 401-412). https://doi.org/10.1016/0301-0104(86)85075-3
(). A theoretical study of the bond dissociations of small molecules using MNDO/CI. In Journal of Molecular Structure THEOCHEM (Vol. 123, Issue 3-4, p. 343-359). https://doi.org/10.1016/0166-1280(85)80176-7
(). Theoretical approach to the reaction C(3P)+HO(X 2Π). In Journal of Chemical Physics (Vol. 81, Issue 2, p. 728-737). https://doi.org/10.1063/1.447704