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Chimie Théorique et Modélisation
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A12
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3° Est
Publications
(). Classical dynamics in a quantum spirit: Refining semi-classical corrections for the scattering of H2 on W(100). In Journal of Chemical Physics (Vol. 163, Issue 5, p. 054114). https://doi.org/10.1063/5.0272407
(). The Experimental Rate Constant of the S+(2D) + H2 Reaction. In ACS Earth and Space Chemistry (Vol. 9, Issue 3, p. 738-745). https://doi.org/10.1021/acsearthspacechem.4c00391
(). Improved Theoretical Description of the H2 Chemisorption Dynamics on the W(100) Surface. In Journal of Physical Chemistry C (Vol. 128, Issue 41, p. 17410-17417). https://doi.org/10.1021/acs.jpcc.4c04679
(). How Adsorbed Oxygen Atoms Inhibit Hydrogen Dissociation on Tungsten Surfaces. In Journal of Physical Chemistry Letters (Vol. 14, Issue 5, p. 1246-1252). https://doi.org/10.1021/acs.jpclett.2c03684
(). An Experimental and Theoretical Investigation of the Gas-Phase C(3P) + N2O Reaction. Low Temperature Rate Constants and Astrochemical Implications. In Journal of Physical Chemistry A (Vol. 126, Issue 6, p. 940-950). https://doi.org/10.1021/acs.jpca.1c10112
(). Including tunneling into the classical cross sections and rate constants for the N(2 D) + H2 (v = 0, j = 0) reaction. In Theoretical Chemistry Accounts (Vol. 140, Issue 6, p. 61). https://doi.org/10.1007/s00214-021-02749-6
(). Ab initio molecular dynamics of hydrogen on tungsten surfaces. In Physical Chemistry Chemical Physics (Vol. 23, Issue 13, p. 7919-7925). https://doi.org/10.1039/d0cp05423b
(). Statistical investigations of the S(1D)+HD reaction in the quantum regime. In Chemical Physics Letters (Vol. 763, p. 138228). https://doi.org/10.1016/j.cplett.2020.138228
(). The kinetics of X + H2 reactions (X = C(1D), N(2D), O(1D), S(1D)) at low temperature: recent combined experimental and theoretical investigations. In International Reviews in Physical Chemistry (Vol. 40, Issue 4, p. 457-493). https://doi.org/10.1080/0144235X.2021.1976927
(). Experimental and theoretical studies of the N(2D) + H2and D2reactions. In Physical Chemistry Chemical Physics (Vol. 22, Issue 41, p. 23609-23617). https://doi.org/10.1039/d0cp03971c
(). When classical trajectories get to quantum accuracy: II. The scattering of rotationally excited H2on Pd(111). In Physical Chemistry Chemical Physics (Vol. 22, Issue 39, p. 22805-22814). https://doi.org/10.1039/d0cp02655g
(). Statistical properties of quantum probability fluctuations in complex-forming chemical reactions. In Journal of Chemical Physics (Vol. 152, Issue 8, p. 084117). https://doi.org/10.1063/1.5139207
(). When Classical Trajectories Get to Quantum Accuracy: The Scattering of H2 on Pd(111). In Journal of Physical Chemistry Letters (Vol. 10, Issue 24, p. 7629-7635). https://doi.org/10.1021/acs.jpclett.9b02742
(). Experimental and Theoretical Study of the O(1D) + HD Reaction. In Journal of Physical Chemistry A (Vol. 123, Issue 38, p. 8089-8098). https://doi.org/10.1021/acs.jpca.9b06133
(). The Intricate Dynamics of the Si(3P) + OH(X2Π) Reaction. In Journal of Physical Chemistry A (Vol. 123, Issue 36, p. 7683-7692). https://doi.org/10.1021/acs.jpca.9b04699
(). Theoretical Study of Barrierless Chemical Reactions Involving Nearly Elastic Rebound: The Case of S(1D) + X2, X = H, D. In Journal of Physical Chemistry A (Vol. 123, Issue 30, p. 6439-6454). https://doi.org/10.1021/acs.jpca.9b04938
(). The dynamics of the C(1 D)+H2/D2/HD reactions at low temperature. In Journal of Chemical Physics (Vol. 148, Issue 23, p. 234305). https://doi.org/10.1063/1.5026454
(). A combined theoretical and experimental investigation of the kinetics and dynamics of the O(1D) + D2 reaction at low temperature. In Physical Chemistry Chemical Physics (Vol. 20, Issue 6, p. 4404-4414). https://doi.org/10.1039/c7cp07843a
(). Classical Molecule-Surface Scattering in a Quantum Spirit: Application to H2/Pd(111) Nonactivated Sticking. In Journal of Physical Chemistry C (Vol. 121, Issue 31, p. 16854-16863). https://doi.org/10.1021/acs.jpcc.7b04829
(). Full-Dimensional Theory of Pair-Correlated HNCO Photofragmentation. In Journal of Physical Chemistry Letters (Vol. 8, Issue 11, p. 2420-2424). https://doi.org/10.1021/acs.jpclett.7b00920
(). S(1D) + ortho-D2 Reaction Dynamics at Low Collision Energies: Complementary Crossed Molecular Beam Experiments and Theoretical Investigations. In Journal of Physical Chemistry A (Vol. 120, Issue 27, p. 5274-5281). https://doi.org/10.1021/acs.jpca.6b01182
(). Quantum state-resolved differential cross sections for complex-forming chemical reactions: Asymmetry is the rule, symmetry the exception. In Journal of Chemical Physics (Vol. 143, Issue 14, p. 144113). https://doi.org/10.1063/1.4933009
(). Statistical product distributions for ultracold reactions in external fields. In Physical Review A Atomic Molecular and Optical Physics (Vol. 90, Issue 5, p. 052716). https://doi.org/10.1103/PhysRevA.90.052716
(). 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
(). High-harmonic transient grating spectroscopy of NO2 electronic relaxation. In Journal of Chemical Physics (Vol. 137, Issue 22, p. 224303). https://doi.org/10.1063/1.4768810
(). Introduction to Jean-Claude Rayez Festschrift. In Computational and Theoretical Chemistry (Vol. 990, p. 1-2). https://doi.org/10.1016/j.comptc.2012.04.008
(). Normalization of the Gaussian binning trajectory method for indirect reactions. In Computational and Theoretical Chemistry (Vol. 990, p. 30-38). https://doi.org/10.1016/j.comptc.2011.11.001
(). Rationalizing the S( 1D)+H 2→SH(X 2Π)+H reaction dynamics through a semi-classical capture model. In Computational and Theoretical Chemistry (Vol. 990, p. 18-22). https://doi.org/10.1016/j.comptc.2012.02.012
(). 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
(). The O(1D) + H2 (X 1Σ+, v, j) → OH(X 2Π, v′, j′) + H(2S) reaction at low collision energy: When a simple statistical description of the dynamics works. In Physical Chemistry Chemical Physics (Vol. 13, Issue 18, p. 8136-8139). https://doi.org/10.1039/c0cp02662j
(). 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
(). Strong geometric-phase effects in the hydrogen-exchange reaction at high collision energies: II. Quasiclassical trajectory analysis. In Molecular Physics (Vol. 108, Issue 7-9, p. 969-980). https://doi.org/10.1080/00268971003610218
(). 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
(). On the statistical behavior of the O+OH→H+ O2 reaction: A comparison between quasiclassical trajectory, quantum scattering, and statistical calculations. In Journal of Chemical Physics (Vol. 130, Issue 18, p. 184301). https://doi.org/10.1063/1.3128537
(). 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
(). 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
(). 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
(). 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
(). Cross sections and low temperature rate coefficients for the H + CH + reaction: A quasiclassical trajectory study. In Physical Chemistry Chemical Physics (Vol. 9, Issue 5, p. 582-590). https://doi.org/10.1039/b614787a
(). 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
(). 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
(). 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
(). 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
(). 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
(). 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
(). 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
(). 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
(). 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
(). 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