1 PERSONAL DATA
First Name: Jean
Claude
Name: RAYEZ
Birth Date: 1944,
October 27th
Birth Site:
Home Adress: 3
rue du Prieuré – 33170 GRADIGNAN (France)
Work address: Institute of Molecular
Sciences (ISM) UMR 5255 CNRS – University of Bordeaux1, 33405 TALENCE Cedex (France)
Phone number: +33 5 40 00
66 08
E-mail address: jc.rayez@ism.u-bordeaux1.fr
and jc_rayez@yahoo.fr
Graduation: 1966 Graduate in Chemical
Physics, University of
1967
Engineer Diploma from the National
Superior School of Chemistry of Bordeaux
Ph.D. dissertation: 1974 University
of Bordeaux
Current position: Full Professor
in Theoretical Chemistry,
Other: Head of the laboratory of Theoretical Chemistry (LPTC –
URA 5003/CNRS) from Jan. 1985 until Dec. 1996 (12 years)
Head of the laboratory of Molecular Physical Chemistry
(LPCM – UMR 5803/CNRS) from Jan. 1997 until Dec. 2006 (10 years)
2 ACADEMIC AND RESEARCH
FORMATION
-
Ph.
D. in Theoretical Chemistry; thesis supervised by Prof. J. Hoarau, University of
Bordeaux (1974)
-
Postdoctoral theoretical
work in the laboratory of Theoretical Physical-Organic Chemistry of Prof. J. J.
Dannenberg at
-
More than 20 Scientific
Visits and Collaborations in laboratories of Chemistry in
3
AWARDS
Scientific
Expert at the Ministry of National Education and in CNRS from 1985 until 2004.
Member or President of various committees for the
evaluation of the labs and the researchers.
Member
of the Editorial Board of the Journal of Molecular Structure (THEOCHEM)
2004-2010
President
of the Physical Chemistry Division of the Chemical Society of France (SCF)
Cuban
Physical Society Award (Habana, February 2006)
“Chevalier
des Palmes Académiques” (“Knight of Academic Palms”) in 2006 for services at
the National Superior School of Chemistry and Physics of Bordeaux (ENSCPB) -
National award attributed by Ministry of Higher Education and Research.
4 MAIN LINES OF RESEARCH
Theoretical
Chemistry in general. More specifically: mainly potential energy surface
determinations, electronic structure analysis, reaction mechanisms and
dynamical, kinetic and statistical approaches of molecular reactivity.
An
important domain of research is the development of new statistical approaches
capable to predict the dynamics of processes like unimolecular and bimolecular
reactions in gas phase and also in heterogeneous media like molecular
dissociative adsorption and recombinative desorption from metal surfaces. A
promising application of these models concerns the chemical behaviour of the
material constituting the protection shields of spatial vehicles.
Besides
this application, I am also involved in atmospheric chemistry, working on the
oxidation of volatile organic compounds in the troposphere and Upper
Troposphere-Lower Stratosphere (UT-LS) in gaseous phase and heterogeneous
media. This research is the general theme of a subgroup of the laboratory. This
group is particularly interested in the search of reaction mechanisms,
establishing Structure-Activity Relationships (SAR) in collaboration with
experimentalists of
5 PUBLICATIONS AND CONFERENCES, PhD THESES
Articles: More than 180 published with referring committee, 2 textbooks,
more than 50 reports, lectures and proceedings.
Oral presentations : More than 60 invited conferences and oral communications
in national and international meetings.
More than 20 Ph. D. Theses supervised.
Recent publications from 2005 to 2011 (there are 140
publications before 2005)
2005
141
– C. Reese, T. Stoecklin, A. Voronin and J. C. Rayez
Rotational
excitation and de-excitation of HF molecules by He atoms
Astronomy
and Astrophysics 430 (2005) 1139
142
– B. Collignon, P.N.M. Hoang, S. Picaud and J. C. Rayez
Ab
initio study of the water adsorption on hydroxylated graphite surfaces
Chem.
Phys. Lett. 406 (2005) 430
143
– N. Pineau, H. F. Busnengo, J. C.
Rayez and A. Salin
Relaxation
of hot atoms following H2 dissociation on a Pd(111) surface
J. Chem. Phys. 122 (2005)
214705
144 – A. Perrier, L. Bonnet, D.
Liotard and J. C. Rayez
On
the dynamics of H2 desorbing from a Pt(111) surface
Surface
Science 581 (2005) 189
145 – L. Bonnet, P. Larrégaray and J. C. Rayez
On
the statistico – dynamical approach of the final state distributions in simple
bond fissions
Phys. Chem. Chem. Phys. 7 (2005) 3540
146
– B. Collignon, P.N.M. Hoang, S. Picaud and J.C. Rayez
Clustering
of water molecules on model soot particles : an ab initio study
Computing Letters 1 (2005) 277
147 – N. Perron, N. Pineau, E. Arquis, J.C. Rayez and
A. Salin
Adsorption
of atomic oxygen on the Cu(100) surface
Surface Science 599 (2005) 160
148 – L. Bonnet and J.C. Rayez
On
Gaussian weighted trajectories in
Semiclassical and other methods for understanding molecular collisions and
chemical reactions Edited by D. Sokolovski, J.N.L. Connor and S. Sen
CCP6 (2005) Daresbury 139
2006
149 – S. Picaud, B. Collignon, P. N. M. Hoang and J. C.
Rayez
Molecular Dynamics simulation study
of water adsorption on hydroxylated graphite surfaces
J.
Phys. Chem. B 110 (2006) 8398
150 – B.
Collignon, P.N.M. Hoang, S. Picaud, D. Liotard, M.T. Rayez and J. C. Rayez
A semi-empirical potential model for
calculating interactions between large aromatic molecules and graphite surfaces
J.
Mol. Structure THEOCHEM 272 (2006) 1
151 – A.
Perrier, L. Bonnet and J.C. Rayez
Statisticodynamical approach of
final state distributions in associative desorptions
J.
Chem. Phys. 124 (2006) 194701
152 – A. Perrier, L. Bonnet and J.C. Rayez
Dynamical
study of H2 and D2 desorbing from a Cu(111) surface
J. Phys. Chem A 110 (2006)
1608
153 – P. Larrégaray, L. Bonnet
and J. C. Rayez
Validity of phase space theory for atom-diatom insertion reactions
J. Phys. Chem A 110 (2006)
1552
154 – L. Bonnet and J. C. Rayez
On the key factors of
angular correlations in complex-forming elementary reactions
Eur. Phys. J. D 38 (2006) 65
155 – L. Bonnet, P. Larregaray, J.C. Rayez and T. Gonzalez-Lezana
Parity conservation and
polarization of differential cross sections in complex-forming chemical
reactions
Phys. Chem. Chem. Phys. 8
(2006) 3951
156 – B. Van Ootegem, D. Conte, Ph. Tran,
P. Vervisch, D. Studer, Ph. Regnier, C. Crespos, J.C. Rayez and L. Martin
Improvements on
catalycity determination by numerical and experimental cross checking
European Spatial Agency (Special Publication) ESA SP 631 (2006)
157 – N. Carrasco, M.T. Rayez, J.C. Rayez and J. F. Doussin
Experimental and
theoretical study of the reaction of OH radical with sabinene
Phys. Chem. Chem. Phys. 8
(2006) 3211
158 – J.P. Le Crane, M.T. Rayez, J.C. Rayez and E. Villenave
A reinvestigation of the
kinetics and the mechanism of the CH3C(O)O2 + HO2 reaction using both
experimental and theoretical approaches
Phys. Chem. Chem. Phys. 8
(2006) 2163
2007
159 – M.L. Gonzalez-Martinez, L. Bonnet, P. Larregaray and J.C. Rayez
Classical treatment of
molecular collisions: striking improvement of the description of recoil enrgy
distributions using Gaussian weighed trajectories
J.
Chem. Phys. 126 (2007) 041102
160 – L. Bonnet, P. Larregaray, B. Duguay, J.C. Rayez, D. C. Che and T.
Kasai
Stereoselectivity as a
probe of unexpected reaction pathways
Bulletin of the Chemical Society of
161 – L. Bonnet, P. Larregaray and J.C. Rayez
On the theory of
complex-forming chemical reactions: Effect of parity conservation on the
polarization of differential cross sections
Phys. Chem. Chem. Phys. 9
(2007) 3228
162 – A. Zanchet, P. Halvick, J.C. Rayez, B. Bussery-Honvault, P.
Honvault
Cross sections and rate
constants for the C(3P) + OH(X2Π) →CO(X1Σg+) + H(2S) reaction using a quasiclassical trajectory method
J. Chem. Phys. 126 (2007) 184308.1-6
163 – P. Bargueño, T. González-Lezana, P. Larregaray, L. Bonnet and J.C.
Rayez
Time-dependent wave
packet and statistical calculations on the H + O2 reaction
Phys. Chem. Chem. Phys. 9
(2007) 1127
164 – P. Larregaray, L. Bonnet and J.C. Rayez
Mean potential phase
space theory of chemical reactions
J.
Chem. Phys. 127 (2007) 084308
2008
165 – F. Dayou,
P. Larrégaray, L. Bonnet, J.C. Rayez, P.N. Arenas, T. Gonzalez-Lezana
A comparative study of the Si+O2
reaction dynamics from quasi-classical trajectory and statistical methods
J.
Chem. Phys. 128 (2008) 174307
166 – P.
Bargueño, T. González-Lezana, P. Larregaray, L. Bonnet, J.C. Rayez, M. Hankel, S.C. Smith and A.J.H.
Meier
Study of the H + O2
reaction by means of quantum mechanical and statistical approaches : The
dynamics on two different potential energy surfaces
J.
Chem. Phys. 128 (2008) 244308
167 – M.L.
Gonzalez-Martinez, W. Arbelo-Gonzalez, J. Rubayo-Soneira, , L. Bonnet, J.C. Rayez
Vibrational predissociation of van
der Waals complexes : Quasi-classical results with Gaussian-weighted
trajectories
Chem.
Phys. Lett. 463 (2008) 65
168 – O.
Roncero, M.P. de Lara-Castells, G. Delgado-Barrio, P. Villareal, T. Stoecklin,
A. Voronin and J.C. Rayez
Exact, Born-Oppenheimer, and
quantum-chemistry-like calculations in helium clusters doped with light
molecules : The He2N2(X) system
J.
Chem. Phys. 128 (2008) 164313
169 – S.
Picaud, B. Collignon, P.N.M. Hoang and J.C. Rayez
Adsorption of water molecules on
partially oxidized graphite surfaces: a molecular dynamics study of the
competition between OH and COOH sites
Phys.
Chem. Chem. Phys. 10 (2008) 6998
170
– J.C. Araujo de Silva, J.P. Pillot, M. Birot, J.P. Desvergne, D. Liotard, J.C.
Rayez and M.T. Rayez
The Si-B
chromophore: a joint experimental and theoretical investigation
J. Organometal. Chem. 693 (2008) 2592
2009
171 – J.C. Rayez, L.
Bonnet, P. Larrégaray and A. Perrier
Mol.
Sci. 3 (2009) A0029
172 – F. Dayou,
P. Larrégaray, L. Bonnet, J.C. Rayez, P.N. Arenas, T. Gonzalez-Lezana
Erratum in : A comparative study of
the Si+O2 reaction dynamics from quasi-classical trajectory and
statistical methods [J. Chem. Phys. 128 (2008)
174307]
J.
Chem. Phys. 130 (2009) 049901
173 – L.
Martin-Gondre, C. Crespos, P. Larregaray, J.C. Rayez, B. van Ootegem and D.
Comte
Is the LEPS potential accurate
enough to investigate the dissociation of diatomic molecules on surfaces?
Chem.
Phys. Lett. 471 (2009) 136
174 – M.L.
Gonzalez-Martinez, , L. Bonnet, P. Larregaray , J.C. Rayez and J. Rubayo-Soneira
The transformation from angle-action
to Cartesian coordinates for polyatomic reactions
J.
Chem. Phys. 130 (2009) 114103
175 – S. Picaud,
G. Hantal, B. Collignon, P.N.M. Hoang, J.C. Rayez and M.T. Rayez
A new semi-empirical model for the
oxidation of PAHs physisorbed on soot. I Application to the reaction C6H6
+ OH.
Molecular
Simulation 35 (2009) 1130
176 – N.
Butkovskaya, M.T. Rayez, J.C. Rayez, A. Kukui and G. Lebras
Water vapour effect on the HNO3
formation in HO2 + NO reaction : Experimental and theoretical evidences
J. Phys. Chem.
A 113 (2009) 11327
177 – A. Perrier, L. Bonnet et J.C. Rayez
La théorie de l’état de transition : un outil
de dynamique réactionnelle appliqué à des réactions gaz-surface
L’actualité
Chimique 332 (2009) 27
178 – J. Hoarau et J.C. Rayez
Du diamagnétisme à la chimie théorique
L’actualité
Chimique 336 (2009) 41
2010
179 – L. Bonnet and J.C. Rayez
Eyring formula and the second order
kinetic law
Int.
J. Quantum Chem. 110 (2010) 2335
180 – M. Oubal,
S. Picaud, M.T. Rayez and J.C. Rayez
A theoretical characterization of
the interaction of water with oxidized carbonaceous clusters
Carbon 48 (2010) 1570
181 – L. Martin-Gondre, C. Crespos, P. Larregaray, J.C. Rayez, B. Van Ootegem. D.
Conte
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
J.
Chem. Phys. 132 (2010) 204501
182 – M.
Oubal, S. Picaud, M.T. Rayez, J.C. Rayez
Interaction of water molecules with
defective carbonaceous clusters : an ab initio study
Surf.
Sci. 604 (2010) 1666
183 – M.L.
Gonzalez-Martinez, , L. Bonnet, P. Larregaray , J.C. Rayez
Quasi-classical statistico-dynamical
description of polyatomic photo-dissociations : State-resolved
distributions
Phys.Chem.Chem.Phys. 12 (2010) 115
184 – L.
Martin-Gondre, C. Crespos, P. Larrégaray, J.C. Rayez, D. Conte, B. van Ootegem
Detailed description of the flexible
periodic London-Eyring-Polanyi-Sato potential energy function
Chem.
Phys. 367 (2010) 136
185 – M. Oubal, S.
Picaud, M.T. Rayez, and J.C. Rayez
Water adsorption on
oxidized single atomic vacancies present at the surface of small carbonaceous
nanoparticles modeling soot.
Chem.
Phys. Chem 11 (2010) 4088
186 – E.Quintas-Sanchez, L. Martin-Gondre, P. Larregaray, C.
Crespos, J. Rubayo-Soneira, J.C. Rayez
Dinámica Eley-Rideal versus átomos-calientes en la recombinación de Nitrógeno sobre
W(100)
Revista Cubuna de Fisica 27 (2010) 244
2011
187 - M. Oubal, G. Hantal, S. Picaud, P.N.M. Hoang,, D.
Liotard,, M.T. Rayez, J.C. Rayez, E. Villenave
A new
semi-empirical model for the oxidation of PAHs physisorbed on soot. II.
Application to the reaction PAH + OH for a series of large PAH molecules.
Comp. and
Theroret. Chem. 965 (2011) 259
188 – M.T. Rayez, J.C.
Rayez and E. Villenave
Theoretical approach of the mechanism of the reactions of chlorine atoms
with aliphatic aldehydes
Comp. and Theroret.
Chem. 965 (2011) 321
189 – L. Bonnet, W. Arbelo Gonzalez, P. Larregaray, J.C Rayez
and J. Rubayo-Soneira
Classical photo-dissociation
dynamics with Bohr quantization: application to the fragmentation of a van der
Waals cluster
J. Chem.
Phys. In Press
Jean Claude Rayez,
Bordeaux,
December 2011