— Associate Professor / University of Bordeaux (Chemistry department)

— Researcher in Theoretical Chemistry at the Institute of Molecular Sciences (ISM - UMR CNRS 5255)
— Teaching at University of Bordeaux and ENSCBP (INP)
— Head of International Master Program in "Physical Chemistry & Chemical Physics" (PCCP)
— Master dual degree UB/ Colorado School of Mines (USA)
— Master dual degree UB / Universidad San Francisco de Quito (Ecuador)

Contact
CV
Teaching
Research lines
Publications

 Contact

Dr CEDRIC CRESPOS cedric.crespos@u-bordeaux.fr phone: +33 (0)5 40 00 63 10

Institut des Sciences Moléculaires / Groupe de Chimie Theorique CNRS UMR 5255 / Universite de Bordeaux 351 Cours de la Liberation, F-33405 TALENCE CEDEX - FRANCE

 CV

— 2004 Associate Professor
— 2003 - 2004 Temporary teaching and research attaché (ATER) at Bordeaux University
— 2001 - 2003 Post-doctoral fellow of the European Union “Marie Curie” (PostDoc) - Leiden Institute of Chemistry, Netherlands
— 1998 - 2001 PhD in Physical Chemistry "Dynamics of hydrogen dissociative adsorption on metal surfaces “,LPCM, Laboratoire de Physico-Chimie Moléculaire, UMR5803 - Université Bordeaux 1/ CNRS

 Teaching

Lectures, tutorials and practical work given in the Bachelor and Master cycles at the University of Bordeaux (since 2004), at the IUT of Bordeaux (2004-2006), and at the ENSCBP / IPB (since 2005 ).

— Courses : Quantum Chemistry, Thermodynamics, General Chemistry, Solid State Physics, Spectroscopy, Numerical Analysis and Scientific Programming.

— International : International classes of theoretical chemistry, molecular dynamics and physics:
 PUCP, Lima, Peru.
 INSTEC, La Havana, Cuba.

— Responsibilities :

 Head of international Master degree in Physical Chemistry / PCCP

 Coordinator of dual Master degree between the University of Bordeaux and the Colorado School of Mines (CSM)

 Coordinator of dual Master degree between the University of Bordeaux and the University San Francisco of Quito (USFQ)

 Research

Keywords : Dynamics of chemical reactions at the gas / solid interface, theoretical approaches and numerical simulations, electronic structure calculations for periodic systems / materials, molecular modeling, quantum and quasi-classical dynamics calculations, programming.

My research activity is centered on the theoretical study and the rationalization of elementary reactive processes at the gas-solid interface, the objective being to propose laws of behavior for the various mechanisms that exist at the level of those interfaces: adsorption or molecular and atomic absorption, molecular recombination process, diffusion phenomena, surface restructuring under the effect of adsorbates etc ... It turns out that the understanding of these various reaction mechanisms as well as research on significant physico-chemical parameters constitutes a fundamental issue for many industrial and academic applications: heterogeneous catalysis, electrochemistry, reactivity in atmospheric and interstellar medium, control of plasma / wall interactions in thermonuclear fusion reactors by magnetic confinement (ITER project) orig heat flow chemical ine on the wall of atmospheric re-entry vehicles, molecular electronics or research on new forms of energy and the storage of hydrogen in porous materials (fuel cells).

 Publications

 peer reviewed papers

38— 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. (2020) doi : 10.1021/acs.jpclett.9b02742

37— 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

36— Dynamics of dissociative chemisorption of O2 on Cu(111) surface: a theoretical study. L. Martin-Gondre, C. Crespos, and P. Larregaray,
Surf. Sci. (2019), 688, 45-50. doi : 10.1021/acs.jpclett.8b01470

35— 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.8b1035

34— 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

33— 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

32— 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

31— 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

30— 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

29— 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

28— 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

27— 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

26— 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

25— 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

24— 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

23— 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

22— 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

21— 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

20— 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

19— 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

18— 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

17— 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

16— 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

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

14— 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

13— 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

12— 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

11— Phase-index problem in the semiclassical description of molecular collisions (correction vol 78, 062713,2008).
L. Bonnet, and C. Crespos,
Phys. Rev. A (2009), 80, 059903.

10— Phase-index problem in the semiclassical description of molecular collisions.
L. Bonnet, and C. Crespos,
Phys. Rev. A (2008), 78, 062713.

9— DFT study of dissociative adsorption of hydrogen sulfide on Cu(111) and Au(111).
P.N. Abufager*, P. G. Lustenberg, C. Crespos, and H.F. Busnengo,
Langmuir (2008), 24, 14022.

8— Modified Shepard interpolation method applied to trapping mediated adsorption dynamics (correction vol. 9, 2258, 2007).
P.N. Abufager, C. Crespos*, and H.F. Busnengo,
Phys. Chem. Chem. Phys. (2007), 9, 2293.

7— Modified Shepard interpolation method applied to trapping mediated adsorption dynamics.
P.N. Abufager, C. Crespos*, and H.F. Busnengo,
Phys. Chem. Chem. Phys. (2007), 9, 2258.

6— Multi-configuration time-dependent Hartree method applied to molecular dissociation on surfaces: H2 on Pt(111).
C. Crespos*, H.-D. Meyer, R. Mowrey, and G.J. Kroes,
J. Chem. Phys. (2006), 124, 074706.

5— Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule-surface reaction.
C. Crespos*, M .A. Collins, E. Pijper, and G.J. Kroes,
J. Chem. Phys. (2004), 120, 2392.

4— Multi-dimensional potential energy surface determination by modified Shepard interpolation for a molecule-surface reaction: H2 + Pt(111).
C. Crespos*, M .A. Collins, E. Pijper, and G.J. Kroes,
Chem. Phys. Lett. (2003), 376, 566.

3— Classical dynamics of dissociative adsorption for a non activated system : role of the zero point energy.
H.F Busnengo, C. Crespos*, W . Dong, A. Salin, and J.-C. Rayez,
J. Chem. Phys. (2002), 116, 9005.

2— Role of orientational forces in non-activated molecular dissociation on a metal surface.
H.F Busnengo, C. Crespos*, W . Dong, A. Salin, and J.-C. Rayez,
Phys. Rev. B (2001), 63, 041402 (Rapid Communications).

1— Analysis of H2 dissociation dynamics on the Pd(111) surface.
C. Crespos*, H .F. Busnengo, W . Dong, and A.Salin,
J. Chem. Phys. (2001), 114, 10954.

 Book chapters

2— Potential Energy Surfaces for the Dynamics of Elementary Gas-Surface Processes
P. Gamallo, L. Martin-Gondre, R. Sayos, C. Crespos, and P. 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

1— Reactive and non-reactive scattering of molecules from surfaces
C. Crespos, R. van Harrevelt, and G. J. Kroes
in “Multidimensional Quantum Dynamics, MCTDH theory and applications”.
ed. H.D. Meyer, F. Gatti, and G.A. Worth
ISBN 978-3-527-32018-9, Wiley - VCH, Weinheim (2009)

 proceedings

5— Réactivité élémentaire gaz/solide à l’échelle moléculaire
C. Crespos, P. Larregaray, L. Martin, J.C. Rayez, E.Q. Sanchez
Proceedings 7èmes journées du Réseau Plasmas Froids, Bonascre, 29 Sept. - 2 Oct. 2009

4— 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

3— 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

2— 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 1st International ARA Days, Arcachon, 3-6 July 2006.

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