LARREGARAY Pascal



    Dernière modification : 3 février 2021

  • — CNRS senior scientist (Dir. Rech., HdR)
    — Theoretical Chemistry group leader
    — Coordinator of the QuantumChemPhys Transborder Joint Lab.

    Contact
    Short CV
    Teaching
    Reasearch Lines (gas-phase reaction dynamics ,dynamics of gas-surface interactions)
    Publications (peer reviewed papers , divulgation , proccedings , Teaching cooperation )


    Contact

    ISM, groupe THEO, Université Bordeaux/CNRS, 351 cours de la libération,
    33405 Talence cedex
    pascal.larregaray@u-bordeaux.fr


    Short CV

    2016- ... : CNRS senior scientist (Dir. Rech.)
    2016- ... : Theoretical Chemistry group leader at ISM, Institut des Sciences Moléculaires, UMR 5255, Université Bordeaux /CNRS
    2015- ... : QuantumChemPhys Transborder Joint Lab . coordinator
    2012 : Habilitation, hdr (accreditation to supervize research, Bordeaux1 University)
    2004- 2016 : CNRS associate scientist (Ch. Rech.)
    2003-2004 : 1st Assistant at LSU, Laboratory for Ultrafast Spectroscopy, Ecole Polytechnique Fédérale de Lausanne (Switzerland)
    2002 : Post-Doc fellow at CERMM, Center for research in Molecular Modeling, Concordia University, Montréal ( Canada)
    1998-2001 : Ph. D. in Chemical Physics from Bordeaux I University, Title : New Perspective in Transition State Theory


    Teaching

    — 2007- ... :Quantum Chemistry at Ecole Nationale Supérieure de Chimie Biologie et Physique (ENSCBP)


    Research lines

    — (semi) classical Molecular / Reaction Dynamics
    — Gas/Surface Elementary Processes
    — Statistical Theories of Chemical Reactions

    My current activity focuses on the theoretical investigation of reaction dynamics of elementary heterogeneous and gas- phase processes. Within the framework of classical dynamics, I develop and apply models based on numerical simulation and the statistical approach of chemical reactivity, including the necessary semi-classical corrections to account for the main quantum effects. These models are used to describe gas-phase processes of interstellar or atmospheric interests as well as gas-metallic surfaces reactions of technological interest (atmospheric entry, nuclear fusion). My main objective is now to scrutinize the coupling between electron and nuclei dynamics (non adiabatic transitions, electron-hole pair excitations) as well as the role of surface atom motions in heterogeneous processes (dissipation to phonons, local relaxation).


    Gas-phase reaction dynamics

    For the gas-phase elementary processes of interest in interstellar or atmospheric chemistry, typically involving a limited number of atoms, molecular beams techniques, associated with spectroscopy, allow to measure with an ever increasing precision the main observables from reaction dynamics, i.e. the quantum states and spatial distributions of the nascent products. The theoretical analysis of such experiments relies, on the one hand, on numerical simulation, mainly within the framework of classical mechanics, but also on the development of analytical models, of primary importance to unravel the concepts to rationalize the course of reactive collisions.<\p>

    PNG - 30.3 ko
    Rate constants of the S(1D)+H2 reaction as a function fo temperature from experiment (blue), exact quantum scattering simulation (red), and a semi-classical capture model (black)

    Concerning models, I apply and develop the statistical approach of reactivity. This theory, which might prove very powerful when the reaction involves a long-lived intermediate complex, has been much used lately. Nevertheless, it neglects the dynamics upon approach of the reactants and separation of the products (couplings between vibration, rotation and translation). We are thus developing, from both simulation and analytical models, a statistico-dynamical approach, based on the basic hypotheses of statistical theories (existence of transition states, statistical distribution of the complex phase space states) and which explicitly treats the dynamics of complex formation and dissociation. This approach is also applied to gas-surface processes (Langmuir-Hinshelwood process).

    Concerning dynamics simulation, I contribute to the inclusion of semi-classical corrections into the classical formalism of reactivity to account for important quantum effects (quantization, tunneling). These developments might result important in that our research field is more and more interested in large molecules for which the simulation of quantum dynamics is today impossible.


    Dynamics of gas-surface interactions

    PNG - 52.1 ko
    Reaction cross-section for N+N@W(100) ,W(110) Eley Rideal abstraction

    In the last years, part of my research activity has been devoted to the theoretical investigation of diatom recombination dynamics at the gas- solid interface. The intimate understanding of such a process is essential for various fields, i.e. interstellar and atmospheric heterogeneous chemistry, plasma-wall interactions (thermonuclear fusion, atmospheric entry). This work requires an important methodological effort. Global potential energy surfaces with sufficient precision need first to be built. Then, the correct description of energy dissipation channels to the surface phonons and electronic excitations of the solid must be challenged.


    Publications

    peer reviewed papers

    -------------------- 2021 --------------------

    -  Ab-initio molecular dynamics of hydrogen on tungsten surfaces
    A. Rodriguez Fernandez, L. Bonnet, P. Larregaray, R. Diez Muino
    Phys. Chem. Chem. Phys. (2021), doi : 10.1039/d0cp05423b

    -  Statistical Investigation of the S(1D)+HD reaction in the Quantum Regime
    T. González-Lezana, P. Larrégaray, L. Bonnet.
    Chem. Phys. Lett. (2021), doi : 10.1016/j.cplett.2020.138228

    -------------------- 2020 --------------------

    -  Experimental and Theoretical Studies of the N(2D) + H2 and D2 Reactions
    D. Nuñez-Reyes, C. Bray, K.M. Hickson, P. Larrégaray, L. Bonnet and T. González-Lezana
    Phys. Chem. Chem. Phys. (2020), doi : 10.1039/d0cp03971c

    -  When Classical Trajectories Get to Quantum Accuracy : II. The Scattering of Rotationally Excited H2 on Pd(111)
    A. Rodriguez Fernandez, L. Bonnet, C. Crespos, P. Larregaray, R. Diez Muino
    Phys. Chem. Chem. Phys. (2020), doi:10.1039/d0cp02655g

    -  The dynamics of the S(1D)+H2/D2 reactions at low temperature via statistical simulations
    T. Gonzalez Lezana, P. Larregaray, L. Bonnet
    Quarks (2020), doi : 10.34019/2674-9688.2020.v3.30914

    -  Atomic Scattering of H and N on W(100) : effect of lattice vibration and electronic excitations on the dynamics
    C. Ibarguen-Becerra, C. Crespos, O. Galparsoro and P. Larregaray
    L. Bonnet, P. Larregaray
    Surf. Sci. (2020) doi : 10.1016/j.susc.2020.121678

    -  Statistical properties of quantum probability fluctuations in complex-forming chemical reactions
    L. Bonnet, P. Larregaray
    J. Chem. Phys. (2020) doi : 10.1063/1.5139207

    -------------------- 2019 --------------------

    -  When Classical Trajectories Get to Quantum Accuracy : The Scattering of H2 on Pd(111)
    A. Rodriguez Fernandez, L. Bonnet, C. Crespos, P. Larregaray, R. Diez Muino
    J. Phys. Chem. Lett. (2019) doi : 10.1021/acs.jpclett.9b02742 -

    -  An Experimental and Theoretical Study of the O(1D) + HD Reaction
    D. Nuñez-Reyes, K. Hickson, P. Larregaray, L. Bonnet, T. González-Lezana, S. Bhowmick, Y. V. Suleimanov
    J. Phys. Chem. A (2019) doi : 10.1021/acs.jpca.9b06133 -

    -  The intricate dynamics of the Si(3P)+OH(X2Pi) Reaction
    A. Rivero Santamaria, P.Larregaray, L. Bonnet, F. Dayou, M. Monnerville
    J. Phys. Chem. A (2019) doi : 10.1021/acs.jpca.9b04699

    -  Theoretical study of barrierLess chemical reactions involving nearly elastic rebound : The Case of S(1D) + X2, X = H, D
    L. Bonnet, P.Larregaray, M. Lara, J.-M. Launay
    J. Phys. Chem. A (2019) doi : 10.1021/acs.jpca.9b04938

    -  Dynamics of Dissociative Chemisorption of O2 on Cu(100) surface : a Theoretical Study
    L. Martin-Gondre, C. Crespos, P.Larregaray
    Surf. Sci. (2019) doi : 10.1016/j.susc.2019.05.006

    -  Energy dissipation effects on the adsorption dynamics of N2 on W(100)
    A. Peña Torres, H.F. Busnengo, J.I. Juaristi, P. Larrégaray, C. Crespos
    J. Phys. Chem. C. (2019) doi : 10.1021/acs.jpcc.8b10173

    -------------------- 2018 --------------------

    -  Inelastic Scattering of N2 off W(001) : Reconciling Experiment and Theory at Low Collision Energies
    C. Ibarguen, P. Larrégaray, A. Peña Torres, C. Crespos
    J. Phys. Chem. C. (2018) doi : 10.1021/acs.jpcc.8b10358

    -  Energy dissipation to tungsten surface upon Hot-Atoms and Eley Rideal recombination of H2
    O. Galparsoro, A. Martinez, H.F. Busnengo, J. I. Juaristi, C. Crespos, M. Alducin, and P. Larrégaray
    Phys. Chem. Chem. Phys. (2018) 20,21334-21344

    - Dynamics of N2 sticking on W(100) : The decisive role of van der Waals interactions
    A. Pena Torres, H.F. Busnengo, J. I. Juaristi, P. Larrégaray, C. Crespos
    Phys. Chem. Chem. Phys. (2018) 20, 19326-19331

    - The dynamics of the C(1D)+H2/D2/HD reactions at low temperature
    T. Gonzalez-Lezana, L. Bonnet, P. Larregaray, Y. Wu, W. Bian
    J. Chem. Phys., 2018, 148, 234305

    - A combined theoretical and experimental investigation of the kinetics and dynamics of the O(1D) + D2 at low temperature
    D. Nuñez-Reyez, K. M. Hickson, P. Larregaray, L. Bonnet, T. Gonzalez-Lezana, Y. Suleimanov
    Phys. Chem. Chem. Phys., 2018, 20, 4404

    -------------------- 2017 --------------------

    - Hot-Atoms Abstraction Dynamics of Hydrogen from Tungsten Surfaces : The Role of Surface Structure
    O. Galparsoro, H.F. Busnengo, J. I. Juaristi, C. Crespos, M. Alducin, and P. Larrégaray
    J. Chem. Phys. (2017), doi : 10.1063/1.4997127

    - Stereodynamics of diatom formation through Eley-Rideal Abstraction
    O. Galparsoro, J. I. Juaristi, C. Crespos, M. Alducin, and P. Larrégaray
    J. Phys. Chem. C (2017), doi : 10.1021/acs.jpcc.7b06529

    - Classical Molecule-Surface Scattering in a Quantum Spirit : Application to H2/Pd(111)Non Activated Scattering
    C.Crespos, J. Decock, P. Larregaray, L. Bonnet
    J. Phys. Chem. C (2017), doi : 10.1021/acs.jpcc.7b04829

    -------------------- 2016 --------------------

    - French-Cuban doctoral training in Molecular Chemical Physics : 10 years of a succesful experience
    Maykel L. Gonzalez Martinez, Pascal Larregaray, Jesus Rubayo Soneira y Jean- Claude Rayez
    Rev. Cub. Fis. (2016) 33, 169

    - Mean Potential Phase Space theory study of the Si(3P)+OH(X2Π) → SiO(X1Σ+)+ H(2S) reaction
    R. L. Panades-Barrueta, J. Rubayo-Soneira, M. Monnerville, P. Larregaray, F. Dayou y A. Rivero-Santamaria
    Rev. Cub. Fis. (2016) 33, 102

    - Hydrogen Abstraction from Metal Surfaces : When Electron-Hole Pair Excitations Strongly Affect Hot-Atom Recombination
    O. Galparsoro, R. Pétuya, H.F. Busnengo, J. I. Juaristi, C. Crespos, M. Alducin, and P. Larrégaray
    Phys. Chem. Chem. Phys. (2016) 18, 31378-31383

    - The S(1D) + o-D2 Reaction Dynamics at Low Collision Energies : Complementary Crossed Molecular Beam Experiments and Theoretical Investigations
    M. Lara, S. Chefdeville, P. Larregaray, L. Bonnet, J.-M. Launay, M. Costes, C. Naulin, A. Bergeat
    J. Phys. Chem. A (2016), doi : 10.1021/acs.jpca.6b01182

    -------------------- 2015 --------------------

    - Quantum state-resolved differential-cross-sections for complex-forming chemical reactions : asymmetry is the rule, symmetry the exception
    P. Larrégaray and L. Bonnet
    J. Chem. Phys. (2015), doi : 10.1063/1.4933009

    - Energy Dissipation to Tungsten Surfaces upon Eley–Rideal Recombination of N2 and H2
    O. Galparsoro, R. Pétuya, J. I. Juaristi, C. Crespos, M. Alducin, and P. Larrégaray
    J. Phys. Chem. C (2015), doi : 10.1021/acs.jpcc.5b04286

    - Isotope Effects in Eley–Rideal and Hot-Atom Abstraction Dynamics of Hydrogen from Tungsten (100) and (110) Surfaces
    R. Pétuya, M. A. Nosir, C. Crespos, R. Díez Muiño, and P. Larrégaray
    J. Phys. Chem. C (2015), doi : 10.1021/acs.jpcc.5b03693

    - Scattering of atomic hydrogen off a H-covered W(110) surface : Hot-atom versus Eley-Rideal abstraction dynamics
    R. Pétuya, P. Larrégaray, C. Crespos, P. Aurel, H.F. Busnengo and A. E. Martinez
    J. Phys. Chem. C (2015), doi : 10.1021/jp511847w

    -------------------- 2014 --------------------

    - Statistical product distributions for ultracold reactions in external fields
    M.L. Gonzalez-Martinez, O. Dulieu, P.Larregaray, L. Bonnet
    Phys. Rev. A (2014) 90, 052716

    - Revisiting the non reactive scattering of N2 off W(100) : On the influence of the scattering azimuth on in-plane angular distributions
    R. Petuya, P.-A. Plötz, C. Crespos, P. Larregaray
    J. Phys. Chem C. (2014) 118, 21904-21910

    - Classical reactive scattering in a quantum spirit : Improving the shape of rotational state distributions for indirect reactions in the quantum regime
    L. Bonnet, P. Larregaray, Ph. Halvick and J.-C. Rayez.
    Theo. Chem. Acc. (2014) 133, 1527

    - Dynamics of H2 Eley-Rideal abstraction from W(110) : sensitivity to the representation of the molecule-surface potential
    R. Petuya, P. Larregaray, C. Crespos, H.F. Busnengo and A. Martinez
    J. Chem. Phys. (2014) 141, 024701

    - Influence of surface symmetry on the onset of Nitrogen Eley-Rideal recombination on tungsten
    E.Quintas-Sanchez, P. Larregaray, C. Crespos
    J. Phys. Chem. C., (2014) 118 (23), pp 12224–12229

    - Comparative theoretical study of H2 Eley-Rideal recombination dynamics on W(100) and W(110)
    R. Pétuya, C. Crespos, E. Quintas-Sanchez, and P. Larrégaray,
    J. Phys. Chem C., (2014) 118 (22), pp 11704–11710

    -------------------- 2013 --------------------

    - Estudio teorico del mecanismo Eley-Rideal en la recombinacion de nitrogeno sobre tungsten(110)
    E.Quintas-Sanchez, P. Larregaray, C. Crespos, A. Perez-Mellor
    Rev. Cub. Fis. (2013) 30, 66

    - Potential Energy Surfaces for the Dynamics of Elementary Gas-Surface Processes
    Pablo Gamallo, Ludovic Martin-Gondre, Ramon Sayos, Cédric Crespos, and Pascal Larregaray
    in “Dynamics of Gas-Surface Interactions : Atomic-level Understanding of Scattering Processes at Surfaces”. Springer series in surfaces sciences, ed. H.F. Busnengo and R. Diez-Muino, Springer-Verlag, 2013

    -  Surface temperature effects on the dynamics of N2 Eley-Rideal recombination on W(100)
    E.Quintas-Sanchez, P. Larregaray, C. Crespos, J.-C. Rayez, L. Martin-Gondre and J.Rubayo-Soneira
    J. Chem. Phys. (2013) 138, 024706

    -------------------- 2012 --------------------

    - High-harmonic transient grating spectroscopy of NO2 electronic relaxation
    H. Ruf, C. Handschin, A. Ferré, N. Thiré, J. B. Bertrand, L. Bonnet, R. Cireasa, E. Constant, P. B. Corkum, D. Descamps, B. Fabre, P. Larregaray, E. Mével, S. Petit, B. Pons, D. Staedter, H. J. Worner, D. M. Villeneuve, Y. Mairesse, P. Halvick, and V. Blanchet
    J. Chem. Phys, (2012) 137,224303

    - Dynamical reaction pathways in Eley-Rideal recombination of nitrogen from W(100)
    E.Quintas-Sanchez, P. Larregaray, C. Crespos, L. Martin-Gondre, J.Rubayo-Soneira and J.-C. Rayez
    J. Chem. Phys. (2012) 137, 064709

    - Introduction to Jean Claude Rayez Festschrift : « Chemical reactivity, from accurate theories to simple models
    L. Bonnet, P. Larregaray, V. Aquilanti
    Comp. Theo. Chem., (2012) 990, 1-2

    - Quasi-classical dynamics study of atomic oxygen over graphite (0001) with new interpolated and analytical potential energy surfaces
    V. Moron, L. Martin-Gondre, C. Crespos, P. Larregaray, P. Gamallo and R. Sayos
    Comp. Theo. Chem., (2012) 990, 132-143

    - Rationalizing the S(1D)+H2 →SH(X2Π)+H reaction dynamics through a semiclassical capture model
    P. Larrégaray, L. Bonnet
    Comp. Theo. Chem., (2012) 990, 18-22

    - Classical photodissociation dynamics with Bohr quantization : Application to the fragmentation of a van der Waals cluster
    W. Arbelo-González, L. Bonnet, P. Larrégaray, J.-C. Rayez, J. Rubayo-Soneira
    Chem. Phys., doi :1016/j.chemphys.2011.07.022

    - Normalization of the Gaussian binning trajectory method for indirect reactions
    L. Bonnet, P. Larrégaray, W. Arbelo-González, M. de Castro-Vítores
    Comp. Theo. Chem., (2012) 990, 30-35

    -------------------- 2011 --------------------

    - Recombination and chemical energy accommodation coefficientsfrom chemical dynamics simulations : O/O2 mixtures reacting overa β−cristobalite (001) surface
    V. Moron, P.Gamallo, L. Martin-Gondre, C. Crespos, P. Larregaray, R. Sayos
    Phys. Chem. Chem. Phys. doi : 10.1039/c1cp20828d

    - Seccion eficaz Eley-Rideal en la recombinacion de nitrogeno en tungsteno(100)
    L. Barrios-Herrera, E. Quintas-Sánchez, L. Martin-Gondre, P. Larrégaray, C. Crespos, J. Rubayo-Soneira, J-C. Rayez
    Rev. Cub. Fis, (2011) Vol. 28, No. 1, Pag. 61-65

    - The O(1D) + H2 (X1Σ+, v, j) -> OH(X2π, v’, j’) + H(2S) reaction at low collision energy : When a simple statistical description of the dynamics works
    A. Rivero-Santamaria, J. Rubayo-Soneira, M.L. Gonzalez-Martinez, T. Gonzalez-Lezana, L. Bonnet and P. Larregaray
    Phys. Chem. Chem. Phys, (2011) 13, 8136

    -------------------- 2010 --------------------

    - Theoretical sensitivity of the C(3P)+OH(X2Π+)+H rate constant : the role of the long range potential
    M. jorfi, T. Stoecklin, B. Bussery-Honvault, P. Larregaray, P. Halvick and P. Honvault.
    J. Phys. Chem. A., (2010) 114 (28), pp 7494–7499

    - Dinámica Eley-Rideal vs átomos-calientes en la recombinación de Nitrógeno sobre W(100)
    E. Quintas-Sanchez, L. Martin-Gondre, P. Larregaray, J. Rubayo-Soneira, J.-C. Rayez
    Rev. Cub. Fis., (2010), 27, No. 2B, 244-250

    - [invited article] Strong geometric-phase effects in the hydrogen-exchange reaction at high collision energies : II. Quasiclassical trajectory analysis
    F. Bouakline, S. Althorpe, P. Larrégaray, L. Bonnet
    Mol. Phys. (2010), 108 ,969

    - Dynamics simulation of N2 scattering onto W(100,110) surfaces : a stringent test for the recently developed global FPLEPS potential energy surface
    L. Martin-Gondre, C. Crespos, P. Larregaray, J.-C. Rayez, B. van Ootegem, D.Conte
    J. Chem. Phys. (2010), 132, 204501

    - Quasi-classical statistico-dynamical description of polyatomic photo-dissociations : state-resolved distributions
    M. L. González-Martínez, L.Bonnet, P. Larrégaray and J.-C. Rayez
    Phys. Chem. Chem. Phys. (2010), 12, 115-122

    - Detailed description of the flexible periodic London-Eyring-Polanyi-Sato potential energy surface
    L. Martin-Gondre, C. Crespos, P. Larregaray, J.-C. Rayez, B. van Ootegem, D.Conte,
    Chem. Phys. (2010), 367, 136-147

    -------------------- 2009 --------------------

    - Transition State Theory : A reaction dynamics tool applied to Gas-Surface Reactions (review)
    J.-C. Rayez, L. Bonnet, P. Larregaray, A. Perrier
    Mol. Sci. (2009), 3, A0029

    - On the local relaxation of Solid Neon upon Rydberg excitation of a NO impurity : The role of NO(A)-Ne interaction potential and Zero-Point Quantum delocalization
    P. Pajon-Suarez, G. Rojas-Lorenzo, J. Rubayo Soneira, R. Hernandez-Lamoneda, P. Larregaray
    J. Phys. Chem. A (2009), 113, 14399

    - On the statistical behaviour of the O+OH → H+O2 reaction : A comparison between quasiclassical trajectory, quantum scattering and statistical calculations
    M. Jorfi, P. Honvault, P. Bargueno, T. Gonzalez-Lezana, P. Larregaray, L. Bonnet and P. Halvick
    J. Chem. Phys. (2009), 130, 184301

    - Is the LEPS potential accurate enough to investigate the dissociation of diatomic molecules on surfaces ?
    L. Martin-Gondre, C. Crespos, P. Larregaray, J.-C. Rayez, B. van Ootegem, D.Conte
    Chem. Phys. Lett. (2009), 471, 136

    - Transformation from angle-action to Cartesian coordinates for polyatomic reactions
    M. L. González-Martínez, L. Bonnet, P. Larregaray, J.-C. Rayez and J. Rubayo-Soneira
    J. Chem. Phys. (2009), 130, 114103

    - Erratum :A comparative study of the Si+O2→SiO+O reaction dynamics from quasiclassical trajectory and statistical based methods
    F. Dayou, P. Larrégaray, L. Bonnet, J.-C. Rayez, P. Nilo Arenas, and T. González-Lezana
    J. Chem. Phys. (2009), 130, 049901

    -------------------- 2008 --------------------

    - Study of the H+O2 reaction by means of quantum mechanical and statistical approaches : the dynamics on two different potential energy surfaces
    P. Bargueño, T. González-Lezana, P. Larrégaray, L. Bonnet, J.-C. Rayez, M. Hankel, S. C. Smith, and A.J. H. M. Meijer
    J. Chem. Phys. (2008), 128, 244308

    - Absorption and emission lineshapes and ultrafast solvation dynamics of NO in parahydrogen
    S.A. Egorov and P. Larrégaray,
    J. Chem. Phys. (2008), 128, 244502

    - A comparative study of the Si+O2→SiO+O reaction dynamics from quasiclassical trajectory and statistical based methods
    F. Dayou, P. Larrégaray, L. Bonnet, J.-C. Rayez, P. Nilo Arenas, and T. González-Lezana,
    J. Chem. Phys. (2008), 128, 174307

    -------------------- 2007 --------------------

    - Mean potential phase space theory of chemical reactions
    P. Larrégaray, L. Bonnet, and J.-C. Rayez,
    J. Chem. Phys. (2007), 127, 084308

    - On the theory of complex forming chemical reactions : effect of parity conservation on the polarization of differential cross-sections
    L. Bonnet, P. Larrégaray and J.-C. Rayez
    Phys. Chem. Chem. Phys. (2007), 9, 3228

    - Classical treatment of molecular collisions : striking improvement of the description of recoil energy distributions using Gaussian weighted trajectories
    M. L. González-Martínez, L. Bonnet, P. Larregaray, J.-C. Rayez
    J. Chem. Phys. (2007), 126, 041102

    - Time dependent wave packet and statistical calculations on the H+O2 reaction
    P. Bargueno, T. Gonzalez-Lezana, P. Larrégaray, L. Bonnet, J.-C Rayez
    Phys. Chem. Chem. Phys. (2007), 9, 1127-1137

    - Cross sections and low temperature rate coefficients for the H+CH+ reaction : a quasiclassical trajectory study
    P. Halvick, T. Stoecklin, P. Larrégaray, L. Bonnet
    Phys. Chem. Chem. Phys. (2007), 9, 582-590

    - Stereoselectivity as a probe of unexpected reaction pathways
    L. Bonnet, P. Larrégaray, B. Duguay, J.-C. Rayez, D.-C. Che, T. Kasai
    Bull. Jap. Chem. Soc. (2007), 80, 707

    -------------------- 2006 --------------------

    - Parity conservation and polarization of differential cross sections - “hot paper July 2006”
    L. Bonnet, P. Larrégaray, J.-C. Rayez, T.Gonzalez-Lezana
    Phys. Chem. Chem. Phys. (2006), 8, 3951

    - The ultrafast structural response of solid para-Hydrogen : a complementary experimental/ simulation investigation “selected in the virtual journal of ultrafast science” http://www.vjultrafast.org
    L. Bonacina, P. Larrégaray, F. van Mourik, M. Chergui
    J. Chem. Phys. (2006), 125, 054507

    - On the statistical nature of collision- and surface-induced dissociation : a theoretical investigation of aluminum clusters
    P. Larrégaray and G. H. Peslherbe
    J. Phys. Chem. A (2006), 110, 1658-1665

    - Validity of semi-classical Phase Space Theory for atom-diatom insertion reactions
    P. Larrégaray, L. Bonnet, J.-C. Rayez
    J. Phys. Chem. A. (2006), 110, 1552-1560

    -------------------- 2005 --------------------

    - On the statisticodynamical approach of final state distributions in simple bond fissions
    L. Bonnet, P. Larrégaray and J.-C. Rayez
    Phys. Chem. Chem. Phys. (2005), 7, 3540

    - The ultrafast lattice response of quantum solids to an impulsive local perturbation
    L. Bonacina, P. Larrégaray, F. van Mourik, M. Chergui
    Phys. Rev. Lett. (2005), 95, 015301

    - Ultrafast solvent response upon a change of the solute size in non-polar supercritical fluids
    P. Larrégaray, A. Cavina, M. Chergui
    Chem. Phys. (2005), 308, 13

    -------------------- 2004 --------------------

    - Electronic solvation dynamics in non polar supercritical fluids
    P. Larrégaray, A. Cavina, M. Chergui,
    Femtochemistry and Femtobiology :
    Ultrafast Events in Molecular Science, Elsevier, p. 253 (2004)

    - Statisticodynamical approach of state distributions in the products of four-atom planar unimolecular reactions. II. Validation and distribution shape analysis in the barrier case
    L. Bonnet, P. Larrégaray, J.-C. Rayez
    J. Chem. Phys. (2004), 120, 3679

    - Statisticodynamical approach of state distributions in the products of four-atom planar unimolecular reactions. I. Formal developments for conserved vibrations
    L. Bonnet, P. Larrégaray, J.-C. Rayez
    J. Chem. Phys. (2004), 120, 3665

    - On product state distributions in triatomic unimolecular : IV. Selfconsistency of a transition state theory based approach
    L. Bonnet, P. Larrégaray, J.-C. Rayez
    Chem. Phys. Lett. (2004), 383, 288

    -------------------- 2003 --------------------

    - A theoretical study on the reaction of elemental mercury with halogens and halogen oxides
    A. F. Khalizov, B. Viswanathan, P. Larrégaray, Parisa A. Ariya
    J. Phys. Chem. A (2003), 107, 6360-6365

    -------------------- 2002 --------------------

    - On product state distributions in triatomic unimolecular reactions : III. barrier processes with a path defined by bent geometries
    P. Larrégaray, L. Bonnet, J.-C. Rayez
    Phys. Chem. Chem. Phys. (2002). 4(10), 1781-1790

    - On product state distributions in triatomic unimolecular reactions : II. processes governed by non linear bending forces
    P. Larrégaray, L. Bonnet, J.-C. Rayez
    Phys. Chem. Chem. Phys. (2002). 4(9), 1577-1580

    - Modeling Reagent reorientation and tunneling in the activated exchange reaction N2D)+H2 → NH +H
    P. Larrégaray, L. Bonnet, J.-C. Rayez
    Phys. Chem. Chem. Phys (2002). 4(9), 1571-1576

    -------------------- 2001 --------------------

    - Transformation of CdS colloids : Sols, Gels and Precipitates
    T. Gacoin, K. Lahlil, P. Larrégaray, J.P. Boilot
    J. Phys. Chem. B (2001), 105 (42), 10228-10235.

    - Rationale for reagent reorientation in the activated bimolecular reaction N(2D)+H2 : Beyond the ADLOC Model
    P. Larrégaray, L. Bonnet, J.-C. Rayez
    J. Chem. Phys (2001) 114, 9380

    - On product state distributions in triatomic unimolecular reactions : Beyond phase space theory and the adiabatic assumption
    P. Larrégaray, L. Bonnet, J.-C. Rayez
    J. Chem. Phys (2001) 114, 3349


    — proceedings

    - Contribution to the microscopic description of heterogeneous chemistry at the surface of thermal protection systems of re-entry vehicles
    C. Crespos, P. Larregaray, L. Martin, J.C. Rayez, E. Arquis, E. Conte, B. van Ootegem
    Proceedings of the 1st international ARA days, ARA, Arcachon 3-6 July 2006

    - Improvements on catalycity determination by numerical and experimental crossing
    B. van Ootegem, D. Conte,P. Tran, P. Vervisch,Ph. Regnier, C. Crespos, P. Larregaray, L. Martin, J.C. Rayez
    Proceedings of the 5th European Workshop on thermal protection systems and hot structures, Noordwijk, The Netherlands, ESA SP -631, August 2006, ISBN 92-9092-942-1

    - EADS-ST approach on catalycity determination
    B. Van Ootegem, D. Conte, N. Sauvage, Ph. Tran, P. Vervisch, A. Desportes, P. Regnier, C. Crespos, P. Larrégaray, J.-C. Rayez, E. Arquis, N. Perron
    Proceedings of the 4th International Symposium on Atmosphéric Vehicles and Systems, Arcachon 21-23 March 2005, AAAF


    — divulgation

    - VER/VEP Véhicules expérimentaux et d’exploration planétaire
    P. Larregaray, C. Crespos, J.-C. Rayez
    Bordeaux 1 recherche n°6, Avril 2007, Le Pôle AESE
    http://www.u-bordeaux1.fr/fileadmin...


    — Teaching Cooperation

    - Colaboracion InSTEC-Francia. Una experiencia en la formacion de doctores
    Jesus Rubayo Soneira, Pascal Larregaray, Nadine Halberstadt
    Universidad 2014, 10-14 February 2014, La Habana, Cuba _ISBN 978-959-16-2255-6, INT037

Actualités

Prix d’instrumentation de la division de chimie physique 2020
8 avril

Lauréats : D. Talaga (Ingénieur de recherche CNRS) et S. Bonhommeau (...)


Publication d’un article dans Science - Groupes C2M / GSM (Oct.2020)
16 décembre 2020

M.-A. Dourges, responsable de la Plateforme de Caractérisation des (...)


Publication d’un article dans Physical Review Letters - Groupe COMEX (Nov.2020)
15 décembre 2020

Astrochimie : La nature quantique des collisions eau-hydrogène (...)