-- 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 ->https://www.u-bordeaux.com] and [ENSCBP (INP)->https://www.bordeaux-inp.fr/en]
-- Head of Chemistry Master degree of the University
-- Master dual degree UB/ Colorado School of Mines (USA)
-- Master dual degree UB / Universidad San Francisco de Quito (Ecuador)
_ <a href="#contact">{{Contact}} </a>
_ <a href="#court cv">{{CV}} </a>
_ <a href="#cbp">{{Teaching}} </a>
_ <a href="#research">{{Research lines}} </a>
_ <a href="#publi">{{Publications}} </a>
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_______________________________________________________________
- {{Contact}}
Dr CEDRIC CRESPOS
<a href="mailto:cedric.crespos@u-bordeaux.fr">
cedric.crespos@u-bordeaux.fr
</a>
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
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- {{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
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- {{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, Molecular Dynamics, General Chemistry, Solid State Physics, Spectroscopy, Numerical Analysis and Scientific Programming.
-- {{International :}} International classes of theoretical chemistry, molecular dynamics and physics:
- [PUCP -> https://posgrado.pucp.edu.pe/maestria/quimica/], Lima, Peru.
- [INSTEC -> https://www.instec.cu/index.php/en/], La Havana, Cuba.
-- {{Responsibilities :}}
- Member of Academic council of the University
- Head of Master degree in Chemistry
- Coordinator of dual Master degree between the University of Bordeaux and the Colorado School of Mines ()
- Coordinator of dual Master degree between the University of Bordeaux and the University San Francisco of Quito ()
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- {{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).
Research activity and projects : https://filesender.renater.fr/?s=download&token=26532228-3bba-47af-ab4d-2278b1fa7480
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- {{Publications}}
<div id="peer"> </div>
- peer reviewed papers
43-- Inelastic Scattering of Hydrogen Atoms off Pristine and Hydrogen-Covered W(100) Surfaces
R. Martin Barrios,O. Galparsoro, A. Martinez Mesa, L. Uranga Pina, C. Crespos, and P. Larregaray, Eur. Phys. J.: Spec. Top.
42-- Chemical reaction thresholds according to classical-limit quantum dynamics.
L. Bonnet, C. Crespos, and M. Monnerville, J. Chem. Phys. (2022), 157, 094114.
41-- Translational Inelasticity of Hydrogen Atoms Scattering off Hydrogen-covered W(110) Surfaces.
R. M. Barrios, O. Galparsoro, A. Martinez Mesa, L. Uranga Pina, C. Crespos, and P. Larregaray, J. Phys. Chem. C (2021), 125, 14075.
40-- 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), 39, 22805.
39-- 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,
Surf. Sci. (2020), 701, 121678.
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 ->https://pubs.acs.org/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->https://pubs.acs.org/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->https://doi.org/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->https://pubs.acs.org/doi/10.1021/acs.jpcc.8b10358]
34-- Energy dissipation to tungsten surface upon Hot-Atoms and Eley
Rideal recombination of H<sub>2</sub>
_ 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
->https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp03690j#!divAbstract]
33-- Dynamics of N<sub>2</sub> 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
->https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp03515f#!divAbstract]
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->https://aip.scitation.org/doi/abs/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->
http://pubs.acs.org/doi/abs/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->
http://pubs.acs.org/doi/abs/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->pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp06222a]
28-- Energy Dissipation to Tungsten Surfaces upon Eley–Rideal
Recombination of N<sub>2</sub> and H<sub>2</sub>
_ 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->http://dx.doi.org/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->http://dx.doi.org/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->http://dx.doi.org/10.1021/jp511847w]
25-- Revisiting the non reactive scattering of N<sub>2</sub> 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->http://pubs.acs.org/doi/abs/10.1021/jp5016774]
24-- Dynamics of H<sub>2</sub> 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->http://scitation.aip.org/content/aip/journal/jcp/141/2/10.1063/1.4885139]
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
->http://pubs.acs.org/doi/abs/10.1021/jp500287u]
22-- Comparative theoretical study of H<sub>2</sub> 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
->http://pubs.acs.org/doi/abs/10.1021/jp501679n]
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
->http://www.fisica.uh.cu/biblioteca/revcubfis/index.php/es/2013-07-15-20-11-43/vol30-no-2-2013?id=99]
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
->http://scitation.aip.org/content/aip/journal/jcp/138/2/10.1063/1.4774024]
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
->http://scitation.aip.org/content/aip/journal/jcp/137/6/10.1063/1.4742815]
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->http://www.sciencedirect.com/science/article/pii/S2210271X12000552]
17-- Recombination and chemical energy accommodation coefficientsfrom
chemical dynamics simulations: O/O<sub>2</sub> 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->http://pubs.rsc.org/en/Content/ArticleLanding/2011/CP/c1cp20828d#!divAbstract]
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->http://www.fisica.uh.cu/biblioteca/revcubfi/2011/Vol.28-No.1E/RCF-28-1E-2011-61.pdf]
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 N<sub>2</sub> 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->http://scitation.aip.org/content/aip/journal/jcp/132/20/10.1063/1.3389479]
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->http://www.sciencedirect.com/science/article/pii/S0301010409003760]
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->http://www.sciencedirect.com/science/article/pii/S0009261409000888]
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.
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- 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->http://www.springer.com/physics/condensed+matter+physics/book/978-3-642-32954-8]
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)
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- 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
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